smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2nc(N3CCC(C)CC3)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000001303410 132241469 /nfs/dbraw/zinc/24/14/69/132241469.db2.gz VWRNGGVAYQMGKD-BOPFTXTBSA-N 0 0 442.610 3.849 50 10 IHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(N3CCCCC3)nc12 ZINC000001474163 132245951 /nfs/dbraw/zinc/24/59/51/132245951.db2.gz DGLATNVCNUAGDY-VBKFSLOCSA-N 0 0 428.583 3.603 50 10 IHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)cc1 ZINC000008608500 132287614 /nfs/dbraw/zinc/28/76/14/132287614.db2.gz VFJQBKOJVQYWRU-UHFFFAOYSA-N 0 0 439.537 3.739 50 10 IHCARN CCOc1cc(/C=C2\C(=N)N3N=C(COc4cccc(C)c4)SC3=NC2=O)ccc1O ZINC000012465672 520627534 /nfs/dbraw/zinc/62/75/34/520627534.db2.gz NERCNDFHNZFPCT-RCOXNWNUSA-N 0 0 436.493 3.797 50 10 IHCARN CCCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S ZINC000033330220 521698693 /nfs/dbraw/zinc/69/86/93/521698693.db2.gz HLUYVOOWZPUTLO-RVDMUPIBSA-N 0 0 426.523 3.511 50 10 IHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 ZINC000001130471 524428708 /nfs/dbraw/zinc/42/87/08/524428708.db2.gz CRNGDGSPXAAVIE-UHFFFAOYSA-N 0 0 434.867 3.878 50 10 IHCARN CC1=CC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)C(Br)=C1 ZINC000012112410 526152338 /nfs/dbraw/zinc/15/23/38/526152338.db2.gz UQBAQYXQMSSHNO-FMQUCBEESA-N 0 0 440.319 3.899 50 10 IHCARN O=C(/C=C\c1cccc(F)c1)OCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000033504240 527656477 /nfs/dbraw/zinc/65/64/77/527656477.db2.gz VDQJDXDCIVKWCC-FLIBITNWSA-N 0 0 429.403 3.796 50 10 IHCARN CCOC(=O)C1CCN(c2cc(NCCOC)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009642201 535603130 /nfs/dbraw/zinc/60/31/30/535603130.db2.gz OCZXIWLKJOYPQO-UHFFFAOYSA-N 0 0 449.507 3.877 50 10 IHCARN CN1CCCc2cc([C@H](CNC(=O)C34CC5CC(CC(C5)C3)C4)N3CCOCC3)ccc21 ZINC000013008279 536397479 /nfs/dbraw/zinc/39/74/79/536397479.db2.gz QOKCWIUMQJRQFY-KSUQMOORSA-N 0 0 437.628 3.775 50 10 IHCARN COc1ccc(N2CCN(CCS(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 ZINC000009469385 536697728 /nfs/dbraw/zinc/69/77/28/536697728.db2.gz OFJPTSFQFRYNEH-UHFFFAOYSA-N 0 0 429.369 3.598 50 10 IHCARN COc1ccc(N2CCN(c3ncc4c(n3)C[C@@H](c3ccccc3F)CC4=O)CC2)cc1 ZINC000010156588 536702457 /nfs/dbraw/zinc/70/24/57/536702457.db2.gz JQKGEHBXCLIHJG-QGZVFWFLSA-N 0 0 432.499 3.864 50 10 IHCARN COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000000652491 555523513 /nfs/dbraw/zinc/52/35/13/555523513.db2.gz ICKMUVDKTNRYNP-UHFFFAOYSA-N 0 0 432.523 3.605 50 10 IHCARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O ZINC000000980932 555593398 /nfs/dbraw/zinc/59/33/98/555593398.db2.gz SFPWKOFHMCKKTK-GPMKDSKKSA-N 0 0 442.493 3.811 50 10 IHCARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O ZINC000000980930 555593402 /nfs/dbraw/zinc/59/34/02/555593402.db2.gz SFPWKOFHMCKKTK-NGMPYOPUSA-N 0 0 442.493 3.811 50 10 IHCARN Cc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000001006054 555601089 /nfs/dbraw/zinc/60/10/89/555601089.db2.gz MEEYOPZUAPHAMK-UFWORHAWSA-N 0 0 442.493 3.811 50 10 IHCARN CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1O ZINC000001197631 555677255 /nfs/dbraw/zinc/67/72/55/555677255.db2.gz ACSHDWDJCNTEJX-YBEGLDIGSA-N 0 0 434.926 3.991 50 10 IHCARN CCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S ZINC000001249269 555687535 /nfs/dbraw/zinc/68/75/35/555687535.db2.gz HLUYVOOWZPUTLO-PTNGSMBKSA-N 0 0 426.523 3.511 50 10 IHCARN Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000002083560 555738904 /nfs/dbraw/zinc/73/89/04/555738904.db2.gz GYMVJDVIJFWVOS-UHFFFAOYSA-N 0 0 447.494 3.505 50 10 IHCARN O=C1/C(=C/c2cccc(Oc3ccccc3)c2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000002361578 555772079 /nfs/dbraw/zinc/77/20/79/555772079.db2.gz NCXYXUNCBNMNPZ-PWDRBQJJSA-N 0 0 431.560 3.867 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(CC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc1 ZINC000004422609 555993944 /nfs/dbraw/zinc/99/39/44/555993944.db2.gz VWEYSUNIRJLFME-OCKHKDLRSA-N 0 0 442.606 3.981 50 10 IHCARN COCCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(F)cc3)c2C)C(C(=O)OC)=C1C ZINC000002813935 556145758 /nfs/dbraw/zinc/14/57/58/556145758.db2.gz ZTVCCNCOWIALKJ-STZFKDTASA-N 0 0 426.488 3.942 50 10 IHCARN Cc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cc(Br)ccc2O)cc1 ZINC000008397353 556164187 /nfs/dbraw/zinc/16/41/87/556164187.db2.gz CNRFYIQFTTZXIG-KRWDZBQOSA-N 0 0 432.343 3.895 50 10 IHCARN CCOC(=O)CCc1c(C)c2ccc([O-])c(C[NH2+]Cc3ccc(OC)cc3)c2oc1=O ZINC000008739095 556205401 /nfs/dbraw/zinc/20/54/01/556205401.db2.gz UTUBRWZCCOKMAC-UHFFFAOYSA-N 0 0 425.481 3.601 50 10 IHCARN O=C1/C(=C\c2ccc3cccc(Cl)c3n2)SC(=S)N1CCCN1CCOCC1 ZINC000013727489 556293746 /nfs/dbraw/zinc/29/37/46/556293746.db2.gz HBRWTQPMJNBQIE-GHRIWEEISA-N 0 0 433.986 3.812 50 10 IHCARN CN(Cc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000032814173 556398605 /nfs/dbraw/zinc/39/86/05/556398605.db2.gz LOIKGVKIRRVHLS-UHFFFAOYSA-N 0 0 427.570 3.624 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(F)cc1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12 ZINC000013477759 556507905 /nfs/dbraw/zinc/50/79/05/556507905.db2.gz MLXQHVURHOIKLS-PCCBWWKXSA-N 0 0 447.462 3.649 50 10 IHCARN Cc1c2cc(C)ccc2oc1C(=O)N(Cc1ccc(N(C)C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000015919338 556563720 /nfs/dbraw/zinc/56/37/20/556563720.db2.gz QXIOYAWISXWYSS-FQEVSTJZSA-N 0 0 440.565 3.945 50 10 IHCARN CCN1C(=O)/C(=C/c2c(NCc3ccc(C)cc3)nc3ccccn3c2=O)SC1=S ZINC000016732608 556631898 /nfs/dbraw/zinc/63/18/98/556631898.db2.gz QSWUEUSTAGNWAW-ATVHPVEESA-N 0 0 436.562 3.836 50 10 IHCARN CCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCCC2)SC1=S ZINC000016737441 556634026 /nfs/dbraw/zinc/63/40/26/556634026.db2.gz KZSYSNPHAFHNLW-VKAVYKQESA-N 0 0 442.610 3.995 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1cccc(F)c1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12 ZINC000018164752 556685655 /nfs/dbraw/zinc/68/56/55/556685655.db2.gz SODOYIODHLUREF-HBMCJLEFSA-N 0 0 447.462 3.649 50 10 IHCARN COc1ccc(OC)c(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c1 ZINC000013711643 556715229 /nfs/dbraw/zinc/71/52/29/556715229.db2.gz XMRLJZRNBPTHQD-YBEGLDIGSA-N 0 0 434.926 3.903 50 10 IHCARN Cc1cc(C(=O)CN2CC=C(c3ccccc3)CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000058131625 556760269 /nfs/dbraw/zinc/76/02/69/556760269.db2.gz MINFWRHLZOVXQH-UHFFFAOYSA-N 0 0 449.576 3.714 50 10 IHCARN CN1CCCc2cc(CNC(=O)[C@@H]3CCN(c4ccccc4Br)C3=O)ccc21 ZINC000058769800 556791757 /nfs/dbraw/zinc/79/17/57/556791757.db2.gz NIWIVXNJNFNGKM-KRWDZBQOSA-N 0 0 442.357 3.501 50 10 IHCARN CCCCc1ccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000049004020 557092264 /nfs/dbraw/zinc/09/22/64/557092264.db2.gz BGKBCXVZOBUZMI-UHFFFAOYSA-N 0 0 444.528 3.794 50 10 IHCARN COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000001168265 557119736 /nfs/dbraw/zinc/11/97/36/557119736.db2.gz OSQVRFZNRVOFBI-UHFFFAOYSA-N 0 0 436.851 3.830 50 10 IHCARN CCCCN1C(=O)/C(=C\c2c(NCCCOCC)nc3ccccn3c2=O)SC1=S ZINC000016247486 557148049 /nfs/dbraw/zinc/14/80/49/557148049.db2.gz JIXXRNQLHMTRKI-JQIJEIRASA-N 0 0 446.598 3.534 50 10 IHCARN Cc1ccc(C)c(C(=O)NCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)c1 ZINC000098002887 557189146 /nfs/dbraw/zinc/18/91/46/557189146.db2.gz BXNIRDOKWKKDKM-ODLFYWEKSA-N 0 0 440.546 3.663 50 10 IHCARN CN(C)c1ccc(CN(C)C(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1 ZINC000018150515 557243596 /nfs/dbraw/zinc/24/35/96/557243596.db2.gz WAPKUVRYOTZJBX-UHFFFAOYSA-N 0 0 441.531 3.864 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]12 ZINC000100156091 557244414 /nfs/dbraw/zinc/24/44/14/557244414.db2.gz HBEGEVRYDQYKLS-PCCBWWKXSA-N 0 0 441.414 3.521 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(F)cc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000101488839 557288002 /nfs/dbraw/zinc/28/80/02/557288002.db2.gz MUKPFLNQXJJISD-PWRODBHTSA-N 0 0 441.414 3.521 50 10 IHCARN CC1=NN(c2ccc(C(=O)OC(C)C)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1 ZINC000102138422 557313575 /nfs/dbraw/zinc/31/35/75/557313575.db2.gz XWTPDMCOFIDURW-XQNSMLJCSA-N 0 0 433.508 3.895 50 10 IHCARN CCCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccco2)C1=O ZINC000102823390 557394055 /nfs/dbraw/zinc/39/40/55/557394055.db2.gz LTYVZKKRCQTNGI-LFIBNONCSA-N 0 0 440.550 3.819 50 10 IHCARN C[C@@H](C(=O)NCc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1)n1ccc2ccccc2c1=O ZINC000225748632 557772433 /nfs/dbraw/zinc/77/24/33/557772433.db2.gz IMLNRSRKJZSHMC-KURKYZTESA-N 0 0 437.515 3.632 50 10 IHCARN COc1ccc(N2CCN(Cc3nnc(-c4cccc(Br)c4)o3)CC2)cc1 ZINC000058024116 563143290 /nfs/dbraw/zinc/14/32/90/563143290.db2.gz GAWWXIZLFHTWSN-UHFFFAOYSA-N 0 0 429.318 3.830 50 10 IHCARN CN(C)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 ZINC000015134640 568663910 /nfs/dbraw/zinc/66/39/10/568663910.db2.gz LTNLDNHCEDWLEN-UHFFFAOYSA-N 0 0 435.977 3.511 50 10 IHCARN COc1cccc(NC(=O)COc2ccc(C(=O)NCc3ccc(N(C)C)cc3)cc2)c1 ZINC000015134717 568664130 /nfs/dbraw/zinc/66/41/30/568664130.db2.gz BFVLKNUASQMNIO-UHFFFAOYSA-N 0 0 433.508 3.709 50 10 IHCARN O=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000001220236 568741816 /nfs/dbraw/zinc/74/18/16/568741816.db2.gz RCIMVVVNOLAAOT-BPKVKKHESA-N 0 0 439.967 3.988 50 10 IHCARN COC(=O)C1=CN(c2ccc(F)c(F)c2)c2cc(Br)ccc2S1(=O)=O ZINC000263616709 568776751 /nfs/dbraw/zinc/77/67/51/568776751.db2.gz KECQZIZBMVLAMX-UHFFFAOYSA-N 0 0 430.226 3.667 50 10 IHCARN CN(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000004163974 568782963 /nfs/dbraw/zinc/78/29/63/568782963.db2.gz KHBYJDFCLQVQFD-QFIPXVFZSA-N 0 0 428.598 3.880 50 10 IHCARN CN(C)c1ccc(CNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)cc1 ZINC000090610316 568892210 /nfs/dbraw/zinc/89/22/10/568892210.db2.gz ROMVRGQBMPAPFO-UHFFFAOYSA-N 0 0 430.501 3.530 50 10 IHCARN CC(=O)Nc1ccc(C(=O)NCc2ccc(N3CCN(c4ccccc4)CC3)cc2)cc1 ZINC000064756248 568951293 /nfs/dbraw/zinc/95/12/93/568951293.db2.gz MFKAFUGJHARRMD-UHFFFAOYSA-N 0 0 428.536 3.902 50 10 IHCARN COC(=O)C1=CN(c2ccc(C)c(F)c2)c2cc(Br)ccc2S1(=O)=O ZINC000064979280 569078113 /nfs/dbraw/zinc/07/81/13/569078113.db2.gz YZCUQHMVKGQEPI-UHFFFAOYSA-N 0 0 426.263 3.836 50 10 IHCARN CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)cc1 ZINC000013130763 569125362 /nfs/dbraw/zinc/12/53/62/569125362.db2.gz KVYXOKYZPKLMFG-XLNRJJMWSA-N 0 0 449.511 3.517 50 10 IHCARN CCN1C(=O)C(=CNc2ccccc2C(=O)Nc2ccc(C)cc2)C(=O)N(CC)C1=S ZINC000013131725 569125366 /nfs/dbraw/zinc/12/53/66/569125366.db2.gz WARVMIMOUMBDSB-UHFFFAOYSA-N 0 0 436.537 3.539 50 10 IHCARN CCCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524731036 569126339 /nfs/dbraw/zinc/12/63/39/569126339.db2.gz HZJRNFSLLHAQOP-ZBFHGGJFSA-N 0 0 440.927 3.886 50 10 biogenic IHCARN CCn1c2ccccc2n2nc(C(=O)NCc3ccc(N4CCC(C)CC4)cc3)cc2c1=O ZINC000065292303 569130736 /nfs/dbraw/zinc/13/07/36/569130736.db2.gz JXAHEOFUUATWCN-UHFFFAOYSA-N 0 0 443.551 3.835 50 10 IHCARN CCOc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@H](c3cccc(OC)c3O)C2)cc1 ZINC000065298257 569132008 /nfs/dbraw/zinc/13/20/08/569132008.db2.gz ZNCWEDYNPCHQQU-QFIPXVFZSA-N 0 0 437.540 3.662 50 10 biogenic IHCARN CN(C)c1ccc([C@H](CNC(=O)c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914659 569166093 /nfs/dbraw/zinc/16/60/93/569166093.db2.gz ZBAMNZNNHROWAM-QHCPKHFHSA-N 0 0 436.531 3.778 50 10 IHCARN COc1ccc(N2CCN([C@@H](CNC(=O)c3ccccc3F)c3cccnc3)CC2)cc1 ZINC000016953883 569167370 /nfs/dbraw/zinc/16/73/70/569167370.db2.gz TYYYQBRWUDJMIJ-DEOSSOPVSA-N 0 0 434.515 3.523 50 10 IHCARN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCSc1ccc(C)cc1 ZINC000008984583 569174719 /nfs/dbraw/zinc/17/47/19/569174719.db2.gz PMXWJSPAAMPVJY-UHFFFAOYSA-N 0 0 440.521 3.609 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc(OC)c1OC ZINC000002442104 569304258 /nfs/dbraw/zinc/30/42/58/569304258.db2.gz PBIASTPYZQVAIC-BOPFTXTBSA-N 0 0 444.534 3.567 50 10 IHCARN CN1CCc2cc([C@@H](CNS(=O)(=O)c3ccc(Cl)s3)N3CCCC3)ccc21 ZINC000008801034 569476471 /nfs/dbraw/zinc/47/64/71/569476471.db2.gz IKEVFYARQPGLTO-QGZVFWFLSA-N 0 0 426.007 3.509 50 10 IHCARN CCOc1ccccc1C(=O)N(Cc1ccc(N(CC)CC)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000008846228 569479024 /nfs/dbraw/zinc/47/90/24/569479024.db2.gz UPTJUZUYDLDHLV-NRFANRHFSA-N 0 0 444.597 3.761 50 10 IHCARN O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)Nc1nnc(C2CC2)s1 ZINC000040146000 569492233 /nfs/dbraw/zinc/49/22/33/569492233.db2.gz HQIFDCYLCNEZOF-UHFFFAOYSA-N 0 0 427.452 3.593 50 10 IHCARN COc1ccc(CC2=NN3C(=NC(=O)/C(=C\c4ccc(N(C)C)cc4)C3=N)S2)cc1OC ZINC000008997374 569495890 /nfs/dbraw/zinc/49/58/90/569495890.db2.gz SNIBGTZERQDPNU-NUIIPWOLSA-N 0 0 449.536 3.632 50 10 IHCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCc1cc(=O)n2ccsc2n1 ZINC000009126768 569505048 /nfs/dbraw/zinc/50/50/48/569505048.db2.gz BFOQINLWCIDQNF-UHFFFAOYSA-N 0 0 426.523 3.703 50 10 IHCARN CCCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3ccccn3c2=O)SC1=S ZINC000009166460 569508968 /nfs/dbraw/zinc/50/89/68/569508968.db2.gz CQBMMBYFMGLQGD-SSZFMOIBSA-N 0 0 446.598 3.533 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)c(C)n1-c1ccccn1 ZINC000009221441 569512639 /nfs/dbraw/zinc/51/26/39/569512639.db2.gz QEPMDSSZKMKCSN-AREMUKBSSA-N 0 0 442.519 3.628 50 10 IHCARN COc1ccc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1O ZINC000009234576 569513971 /nfs/dbraw/zinc/51/39/71/569513971.db2.gz RSZUQPFATFQHCI-QGMBQPNBSA-N 0 0 444.578 3.850 50 10 IHCARN C[C@@H](C(=O)N1CCCC[C@H]1CCO)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000009253638 569516232 /nfs/dbraw/zinc/51/62/32/569516232.db2.gz DJVIYPBCLKBNMV-GIRDLMQZSA-N 0 0 439.002 3.693 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)NCCc1ccc(O)cc1 ZINC000009347987 569524341 /nfs/dbraw/zinc/52/43/41/569524341.db2.gz BOZQFIWPPYIIHZ-AQTBWJFISA-N 0 0 446.981 3.996 50 10 IHCARN Cc1cc(C(=O)CSc2nnnn2C[C@@H]2CCCO2)c(C)n1-c1ccc(Cl)cc1 ZINC000009416483 569532315 /nfs/dbraw/zinc/53/23/15/569532315.db2.gz CVTIGSCAXDQSIC-KRWDZBQOSA-N 0 0 431.949 3.888 50 10 IHCARN N=C1/C(=C/c2ccc(-c3ccccc3)o2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN21 ZINC000009424960 569533130 /nfs/dbraw/zinc/53/31/30/569533130.db2.gz ROZVWSNGFMGCPU-NTCRLEKGSA-N 0 0 433.493 3.578 50 10 IHCARN O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1ccc(F)c(F)c1F ZINC000009703745 569561347 /nfs/dbraw/zinc/56/13/47/569561347.db2.gz RFQJRXCIXYSFRS-UHFFFAOYSA-N 0 0 439.345 3.675 50 10 IHCARN Cc1cc(C(=O)CSc2nnc3nc(C)cc(C)n32)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009789278 569568088 /nfs/dbraw/zinc/56/80/88/569568088.db2.gz VUSRNCYLJFIJHP-UHFFFAOYSA-N 0 0 435.509 3.852 50 10 IHCARN COc1ccc(N2CCN(C(=O)CSc3nnc(C4CC4)n3-c3ccccc3)CC2)cc1 ZINC000003555721 132266181 /nfs/dbraw/zinc/26/61/81/132266181.db2.gz SDOLLWQYEHTNTE-UHFFFAOYSA-N 0 0 449.580 3.594 50 10 IHCARN COC(=O)c1ccc(-n2c(C)cc(/C=c3\sc4nc5ccccc5n4c3=O)c2C)cc1 ZINC000012469631 521933298 /nfs/dbraw/zinc/93/32/98/521933298.db2.gz ZOAJHSJHLLHMJB-BKUYFWCQSA-N 0 0 429.501 3.651 50 10 IHCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)c1ccc2c(c1)CC(=O)N2C ZINC000012560345 523080628 /nfs/dbraw/zinc/08/06/28/523080628.db2.gz DBSWLOFTBWXIAZ-UHFFFAOYSA-N 0 0 449.532 3.835 50 10 IHCARN COc1ccc(N2CCN(C(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)CC2)cc1 ZINC000012548800 524414472 /nfs/dbraw/zinc/41/44/72/524414472.db2.gz PXLWYZUYFUFRLH-VWLOTQADSA-N 0 0 443.547 3.905 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3cnn(-c4cccc(F)c4)c3-n3cccc3)CC2)cc1 ZINC000020980569 524422072 /nfs/dbraw/zinc/42/20/72/524422072.db2.gz KRRSKCXJCUPSIQ-UHFFFAOYSA-N 0 0 445.498 3.773 50 10 IHCARN COc1ccc(N2CCN(c3nccnc3SCC(=O)Nc3ccccc3C)CC2)cc1 ZINC000033292900 524438790 /nfs/dbraw/zinc/43/87/90/524438790.db2.gz JIXPKBGRGOMQIJ-UHFFFAOYSA-N 0 0 449.580 3.851 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1-c1cccc(F)c1 ZINC000008862314 526204449 /nfs/dbraw/zinc/20/44/49/526204449.db2.gz NYPOKHNKPGYIEY-RUZDIDTESA-N 0 0 431.467 3.809 50 10 IHCARN Cc1ccc2nc(Sc3ccccc3)c(/C=C3\SC(=S)N(C)C3=O)c(=O)n2c1 ZINC000001150536 555656128 /nfs/dbraw/zinc/65/61/28/555656128.db2.gz GAOZXYWANKNIOX-GDNBJRDFSA-N 0 0 425.560 3.985 50 10 IHCARN CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(I)c1O ZINC000001163719 555663247 /nfs/dbraw/zinc/66/32/47/555663247.db2.gz ZAGSNIWVOADWKD-XFFZJAGNSA-N 0 0 435.308 3.617 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N1CCCCCC1 ZINC000001167206 555664747 /nfs/dbraw/zinc/66/47/47/555664747.db2.gz SBSJKIUGFLMDLP-AQTBWJFISA-N 0 0 432.567 3.799 50 10 IHCARN Cc1csc(NC(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)n1 ZINC000002986212 555873952 /nfs/dbraw/zinc/87/39/52/555873952.db2.gz QLZYETNWDRCBLN-NVNXTCNLSA-N 0 0 447.563 3.800 50 10 IHCARN CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000005584742 556059993 /nfs/dbraw/zinc/05/99/93/556059993.db2.gz GXGCXOZEUOLAIK-HSZRJFAPSA-N 0 0 429.586 3.783 50 10 IHCARN CN(C)c1ccc(/C=C2/N=C(SCC(=O)Nc3ccc(Cl)cc3)N(C)C2=O)cc1 ZINC000008438501 556174292 /nfs/dbraw/zinc/17/42/92/556174292.db2.gz CAIBCSUBZGGOFO-LDADJPATSA-N 0 0 428.945 3.947 50 10 IHCARN COC(=O)C=C1NN(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]Cc1ccccc1Cl ZINC000009060265 556243842 /nfs/dbraw/zinc/24/38/42/556243842.db2.gz ONCQTPBJUUZLHF-STZFKDTASA-N 0 0 427.888 3.678 50 10 IHCARN COc1cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)ccc1OCCOc1ccccc1 ZINC000013943769 556341042 /nfs/dbraw/zinc/34/10/42/556341042.db2.gz AREHQCXILQGCLL-MJEQIIAOSA-N 0 0 436.493 3.792 50 10 IHCARN N=C1/C(=C\c2cccn2CCCOc2ccccc2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000032980970 556550293 /nfs/dbraw/zinc/55/02/93/556550293.db2.gz YXYUVJIFVUZKOJ-ZBDPKVGCSA-N 0 0 448.552 3.630 50 10 IHCARN Cc1ccc(CNc2nc3ccc(C)cn3c(=O)c2/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000033313293 556560274 /nfs/dbraw/zinc/56/02/74/556560274.db2.gz YWNYPKFBCPARQD-LICLKQGHSA-N 0 0 436.562 3.754 50 10 IHCARN CCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCCCC2)SC1=S ZINC000033329841 556562178 /nfs/dbraw/zinc/56/21/78/556562178.db2.gz VEYTZQTXENTIMW-DTQAZKPQSA-N 0 0 428.583 3.604 50 10 IHCARN COc1cccc(C=C2SC(=S)NC2=O)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000016214052 556591461 /nfs/dbraw/zinc/59/14/61/556591461.db2.gz FEOYBYPCQWZOMQ-ZROIWOOFSA-N 0 0 441.939 3.605 50 10 IHCARN CCOc1ccc(NC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1S(=O)(=O)N(C)C ZINC000024329022 556738922 /nfs/dbraw/zinc/73/89/22/556738922.db2.gz CJMPFQJNDKRCJS-UHFFFAOYSA-N 0 0 441.553 3.995 50 10 IHCARN NC(=O)c1ccc(CN(Cc2cccs2)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1 ZINC000058304485 556778599 /nfs/dbraw/zinc/77/85/99/556778599.db2.gz FFZPTNZVQIHXSV-UHFFFAOYSA-N 0 0 425.466 3.733 50 10 IHCARN Cc1cccc(OCCn2cccc2/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c1 ZINC000020356376 557010562 /nfs/dbraw/zinc/01/05/62/557010562.db2.gz KSMKCCFELBHKLI-PWBATCCCSA-N 0 0 448.552 3.548 50 10 IHCARN N=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N=C2SC(N3CCOCC3)=NN21 ZINC000020356613 557010774 /nfs/dbraw/zinc/01/07/74/557010774.db2.gz WFGNYOQSDSOVRN-WQCWKDQBSA-N 0 0 441.900 3.509 50 10 IHCARN COc1cccc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3OC)SC2=S)c1 ZINC000033293739 557076549 /nfs/dbraw/zinc/07/65/49/557076549.db2.gz DEQLVHGXXLBMEJ-LDADJPATSA-N 0 0 428.535 3.934 50 10 IHCARN COc1ccc(N2CCN(c3cc(SCC(=O)Nc4ccccc4C)ncn3)CC2)cc1 ZINC000049006779 557085476 /nfs/dbraw/zinc/08/54/76/557085476.db2.gz CTKFZQMXIKXQHP-UHFFFAOYSA-N 0 0 449.580 3.851 50 10 IHCARN COc1cc(OC)c(C=C2C(=O)OC(C)(c3ccccc3)OC2=O)cc1Br ZINC000000730758 557165698 /nfs/dbraw/zinc/16/56/98/557165698.db2.gz SWRVYZYTSJZDIR-UHFFFAOYSA-N 0 0 433.254 3.823 50 10 IHCARN Cc1c(N2C(=O)/C(=C3/CN(C)c4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000025763933 557224897 /nfs/dbraw/zinc/22/48/97/557224897.db2.gz BBCANMCONNVOGE-LVZFUZTISA-N 0 0 448.573 3.710 50 10 IHCARN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccc(F)cc3)N=C2C)cc1 ZINC000097944363 557229875 /nfs/dbraw/zinc/22/98/75/557229875.db2.gz ALIZLAJBCPUITL-ZHZULCJRSA-N 0 0 430.505 3.575 50 10 IHCARN COc1ccc2c3c(n(C[C@@H](O)c4ccc(O)cc4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405905 557239171 /nfs/dbraw/zinc/23/91/71/557239171.db2.gz SVUMIJCVPOHFQB-LJQANCHMSA-N 0 0 443.455 3.669 50 10 biogenic IHCARN COc1ccc2c3c(n(C[C@@H](O)c4cccc(O)c4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604406400 557240242 /nfs/dbraw/zinc/24/02/42/557240242.db2.gz XZXOLYCKYPVZRS-LJQANCHMSA-N 0 0 443.455 3.669 50 10 biogenic IHCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)N(C)Cc3ccccc3)C2=O)cc1OC ZINC000027530661 557264033 /nfs/dbraw/zinc/26/40/33/557264033.db2.gz GXYGUXNWOADHHD-XDHOZWIPSA-N 0 0 442.562 3.564 50 10 IHCARN COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)c1O ZINC000102732756 557372125 /nfs/dbraw/zinc/37/21/25/557372125.db2.gz SYPBHEQVTDEXFB-KCZVDYSFSA-N 0 0 434.423 3.591 50 10 IHCARN COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000102711260 557373780 /nfs/dbraw/zinc/37/37/80/557373780.db2.gz UUBLHKKQSQBZJU-RBZQAINGSA-N 0 0 443.503 3.812 50 10 IHCARN CCN(CC(=O)Nc1c2cc(Cl)ccc2[nH]c1C(=O)OC)c1ccc2c(c1)OCO2 ZINC000002422617 562927541 /nfs/dbraw/zinc/92/75/41/562927541.db2.gz JBAHTOFBDDWQRM-UHFFFAOYSA-N 0 0 429.860 3.802 50 10 IHCARN COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)c2C)cc1 ZINC000003389113 562935083 /nfs/dbraw/zinc/93/50/83/562935083.db2.gz HVLVNGHHSWSGQI-SANMLTNESA-N 0 0 443.503 3.679 50 10 aggregator IHCARN CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2 ZINC000006074174 562946164 /nfs/dbraw/zinc/94/61/64/562946164.db2.gz RIRMEWBXJSINDT-LGVFNWMJSA-N 0 0 438.549 3.737 50 10 IHCARN CN(C)c1ccc(CNS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)cc1 ZINC000008602688 562955795 /nfs/dbraw/zinc/95/57/95/562955795.db2.gz GHINEESYCMVDHB-UHFFFAOYSA-N 0 0 431.461 3.966 50 10 IHCARN Cc1c2ccc(C)cc2oc1C(=O)N(Cc1ccc(N(C)C)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000009424637 562970509 /nfs/dbraw/zinc/97/05/09/562970509.db2.gz BGWCJDAUCXSUOR-HXUWFJFHSA-N 0 0 440.565 3.945 50 10 IHCARN CCOC(=O)c1c(NC(=O)C[C@H]2Nc3ccccc3NC2=O)sc2c1CC[C@H](C)C2 ZINC000000938427 568639388 /nfs/dbraw/zinc/63/93/88/568639388.db2.gz PLCSJGVUVKLDSV-BLLLJJGKSA-N 0 0 427.526 3.811 50 10 IHCARN COc1ccc2c(c1)C=C[C@H]1[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N21 ZINC000015996538 568862068 /nfs/dbraw/zinc/86/20/68/568862068.db2.gz SWLLMWRMWZRRET-MYGLTJDJSA-N 0 0 448.494 3.839 50 10 IHCARN Cn1cc(/C=C2\SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)c2ccccc21 ZINC000001824037 568915708 /nfs/dbraw/zinc/91/57/08/568915708.db2.gz KIWUTFKIXBQBPI-YVLHZVERSA-N 0 0 438.490 3.633 50 10 IHCARN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@@H](C(=O)NCCC(C)C)[C@@H]3C2)cc1 ZINC000169679485 568991183 /nfs/dbraw/zinc/99/11/83/568991183.db2.gz ZHYLKMQGKGTYQQ-NOZRDPDXSA-N 0 0 437.584 3.734 50 10 IHCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1ccccc1O)N2 ZINC000065297923 569131853 /nfs/dbraw/zinc/13/18/53/569131853.db2.gz CIAZMUVIMPCAKL-IBGZPJMESA-N 0 0 437.496 3.593 50 10 biogenic IHCARN Cc1cccc2nnc(N3CCC[C@@H](C(=O)NCc4ccc(N5CCCCC5)cc4)C3)n21 ZINC000065312308 569133596 /nfs/dbraw/zinc/13/35/96/569133596.db2.gz TZNSOHWKDUIMTE-OAQYLSRUSA-N 0 0 432.572 3.561 50 10 IHCARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccs2)N2CCc3ccccc3C2)cc1 ZINC000016915013 569166058 /nfs/dbraw/zinc/16/60/58/569166058.db2.gz HOIGUDWWWKWHBM-JOCHJYFZSA-N 0 0 441.622 3.892 50 10 IHCARN Cc1cccc(C)c1OCCn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 ZINC000002218491 569204252 /nfs/dbraw/zinc/20/42/52/569204252.db2.gz NUGZUDNOFXCMKH-UHFFFAOYSA-N 0 0 431.492 3.771 50 10 IHCARN CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN(CC)c1ccc2c(c1)OCO2 ZINC000002429665 569302886 /nfs/dbraw/zinc/30/28/86/569302886.db2.gz MIUWLPFERZWVAD-UHFFFAOYSA-N 0 0 427.432 3.677 50 10 IHCARN O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)NCc1ccc(Cl)cc1 ZINC000013149059 569312173 /nfs/dbraw/zinc/31/21/73/569312173.db2.gz ZLIKRIFDKYVRPM-UHFFFAOYSA-N 0 0 433.847 3.589 50 10 IHCARN O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/SC(=S)N(Cc2ccc(Cl)cc2)C1=O ZINC000013388806 569315309 /nfs/dbraw/zinc/31/53/09/569315309.db2.gz OPYZAHNVXZAORQ-PFONDFGASA-N 0 0 431.882 3.972 50 10 IHCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)c3cccnc3)CC2)cc1 ZINC000020289566 569359453 /nfs/dbraw/zinc/35/94/53/569359453.db2.gz BNANGOPFUUKKGX-MBSDFSHPSA-N 0 0 436.581 3.834 50 10 IHCARN CCN1C(=O)/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)c2ccccc21 ZINC000096234503 569387810 /nfs/dbraw/zinc/38/78/10/569387810.db2.gz SEUJVOYLLUZFFO-HBEGMLAUSA-N 0 0 429.520 3.844 50 10 IHCARN CCN(CC)c1ncc2c(n1)CC[C@H](C(=O)NCc1ccc(N3CCC(C)CC3)cc1)C2 ZINC000096310532 569392650 /nfs/dbraw/zinc/39/26/50/569392650.db2.gz HHXZZKMEFZBFMK-NRFANRHFSA-N 0 0 435.616 3.980 50 10 IHCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)Cn3cc(C(F)(F)F)ccc3=O)c2C)cc1 ZINC000002651939 569414907 /nfs/dbraw/zinc/41/49/07/569414907.db2.gz ONTWJBFAVQOQIT-UHFFFAOYSA-N 0 0 432.398 3.944 50 10 IHCARN COc1ccc2c(c1)sc(C=C1Sc3ccccc3N1C)[n+]2CCCS(=O)(=O)[O-] ZINC000003656542 569455781 /nfs/dbraw/zinc/45/57/81/569455781.db2.gz JACYXFSUIZJONR-UHFFFAOYSA-O 0 0 449.599 3.923 50 10 IHCARN O=C1CCCN1CCCNC=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000008661030 569469818 /nfs/dbraw/zinc/46/98/18/569469818.db2.gz PKKQJLBWRUPEKU-VLGSPTGOSA-N 0 0 445.548 3.533 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(C)n1-c1ccccc1 ZINC000008898293 569483974 /nfs/dbraw/zinc/48/39/74/569483974.db2.gz QXIHGDCHBAMIRW-VWLOTQADSA-N 0 0 429.476 3.507 50 10 IHCARN COc1ccc(C)cc1NC(=O)COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000009125265 569504611 /nfs/dbraw/zinc/50/46/11/569504611.db2.gz ASOGLPJQXSQKQB-UHFFFAOYSA-N 0 0 431.444 3.865 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009255552 569516592 /nfs/dbraw/zinc/51/65/92/569516592.db2.gz WMJDSOFRKMJPEK-UHFFFAOYSA-N 0 0 439.855 3.514 50 10 IHCARN Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)cc1 ZINC000009310649 569521762 /nfs/dbraw/zinc/52/17/62/569521762.db2.gz IFQMQAIDEMNCLG-GZTJUZNOSA-N 0 0 426.519 3.622 50 10 IHCARN CN(C)c1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009424282 569533055 /nfs/dbraw/zinc/53/30/55/569533055.db2.gz QRSFYZPLTZWYDN-SQEWALACSA-N 0 0 432.973 3.635 50 10 IHCARN CCCCCOc1ccccc1/C=C1\SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000009428006 569533441 /nfs/dbraw/zinc/53/34/41/569533441.db2.gz YIVPXVQEAHDHSK-UHVIJJLKSA-N 0 0 425.597 3.644 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009432101 569534346 /nfs/dbraw/zinc/53/43/46/569534346.db2.gz UPHSHEUXZXPTTF-SHACYNPGSA-N 0 0 437.496 3.506 50 10 IHCARN Cc1cc(CNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)n1-c1ccc(Cl)cc1 ZINC000009527502 569544666 /nfs/dbraw/zinc/54/46/66/569544666.db2.gz ZHZFDWPWIVMAKJ-UHFFFAOYSA-N 0 0 445.928 3.671 50 10 IHCARN O=C(COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)NCCc1ccccc1 ZINC000009703739 569561346 /nfs/dbraw/zinc/56/13/46/569561346.db2.gz VSJJYCSDOQTXDY-UHFFFAOYSA-N 0 0 447.874 3.631 50 10 IHCARN Cc1cc(C(=O)Cn2nc(-c3cccs3)oc2=O)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000009779269 569567393 /nfs/dbraw/zinc/56/73/93/569567393.db2.gz QKIAHHYVWAVTMR-UHFFFAOYSA-N 0 0 437.477 3.626 50 10 IHCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000009793816 569568325 /nfs/dbraw/zinc/56/83/25/569568325.db2.gz KGGHQICHHZWJOH-UHFFFAOYSA-N 0 0 439.493 3.801 50 10 IHCARN COc1ccc(N2C(=O)/C(=C/c3cc4cc5c(cc4[nH]c3=O)OCO5)SC2=S)cc1 ZINC000051330809 193925344 /nfs/dbraw/zinc/92/53/44/193925344.db2.gz GRTLVZSPZHZDQQ-LSCVHKIXSA-N 0 0 438.486 3.671 50 10 IHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(N3CCC(C)CC3)nc12 ZINC000027016677 132226043 /nfs/dbraw/zinc/22/60/43/132226043.db2.gz YMOQJEVYDUFRQI-SFQUDFHCSA-N 0 0 442.610 3.849 50 10 IHCARN O=C1c2ccccc2N[C@H](c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1Cc1ccco1 ZINC000009130956 132306278 /nfs/dbraw/zinc/30/62/78/132306278.db2.gz AYGDLQYWDIKNCV-QFIPXVFZSA-N 0 0 434.452 3.791 50 10 IHCARN CN1CCCc2cc([C@@H](CNC(=O)C34CC5CC(CC(C5)C3)C4)N3CCOCC3)ccc21 ZINC000013008278 132341713 /nfs/dbraw/zinc/34/17/13/132341713.db2.gz QOKCWIUMQJRQFY-XTOQWRRBSA-N 0 0 437.628 3.775 50 10 IHCARN Cc1ccccc1N1CCN(CC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)CC1 ZINC000013071738 132344009 /nfs/dbraw/zinc/34/40/09/132344009.db2.gz LUBZSSZBHZFBFX-UHFFFAOYSA-N 0 0 439.515 3.531 50 10 IHCARN CCOCCCN1C(=O)/C(=C/c2cc3ccccc3nc2N2CCOCC2)SC1=S ZINC000020310799 521705507 /nfs/dbraw/zinc/70/55/07/521705507.db2.gz OQZLEGFRXPMTDL-CYVLTUHYSA-N 0 0 443.594 3.699 50 10 IHCARN COC(=O)CCNC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(N(C)C)cc1 ZINC000021891902 523095752 /nfs/dbraw/zinc/09/57/52/523095752.db2.gz TXCUWHAVFQPEDJ-XMMPIXPASA-N 0 0 432.524 3.721 50 10 IHCARN CN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)S2)CC1 ZINC000020292771 523890851 /nfs/dbraw/zinc/89/08/51/523890851.db2.gz XLIITJQWHAHSNI-BOPFTXTBSA-N 0 0 432.889 3.726 50 10 IHCARN Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)n1-c1ccc(F)cc1 ZINC000015811968 524197272 /nfs/dbraw/zinc/19/72/72/524197272.db2.gz VNHAELGPIYADPO-AWEZNQCLSA-N 0 0 436.443 3.587 50 10 IHCARN COc1ccc(N2CCN(C(=O)CS[C@H]3CCc4ccccc4NC3=O)CC2)cc1 ZINC000012323396 524413579 /nfs/dbraw/zinc/41/35/79/524413579.db2.gz JHSIYKFUGJEEJX-NRFANRHFSA-N 0 0 425.554 3.680 50 10 IHCARN COc1ccc(OCCOc2ccc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)cc2OC)cc1 ZINC000020236258 524963796 /nfs/dbraw/zinc/96/37/96/524963796.db2.gz PSCCHQHZZMDXIG-OTXCQBAASA-N 0 0 449.463 3.612 50 10 IHCARN Cc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(C)C(=O)c2ccccc2F)cc1 ZINC000035960342 525988206 /nfs/dbraw/zinc/98/82/06/525988206.db2.gz RCCHFJCJGABULA-HSZRJFAPSA-N 0 0 432.499 3.923 50 10 IHCARN C[C@@H](Sc1nnnn1C1CCCC1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000016371973 526019564 /nfs/dbraw/zinc/01/95/64/526019564.db2.gz ISQNYXAJJQEDCY-CYBMUJFWSA-N 0 0 447.520 3.683 50 10 IHCARN Cc1cc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)c(C)n1-c1ccc(C)cc1 ZINC000021147040 526211856 /nfs/dbraw/zinc/21/18/56/526211856.db2.gz DBPYXFKUENSPMI-UHFFFAOYSA-N 0 0 440.521 3.814 50 10 IHCARN O=C(CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccccc1[N+](=O)[O-] ZINC000011859683 526705815 /nfs/dbraw/zinc/70/58/15/526705815.db2.gz QBZYHHVZZKLHLC-YIERNNEGSA-N 0 0 425.491 3.991 50 10 IHCARN COc1ccc(N2CCN(c3nc(Nc4ccc(F)cc4)nc(N4CCCC4)n3)CC2)cc1 ZINC000009490053 536702679 /nfs/dbraw/zinc/70/26/79/536702679.db2.gz XFVZBIQGVJUCOX-UHFFFAOYSA-N 0 0 449.534 3.690 50 10 IHCARN CCN1C(=O)C(=Cc2ccc(-c3ccc(C(=O)OC(C)C)cc3)o2)C(=O)N(CC)C1=S ZINC000000669966 555530443 /nfs/dbraw/zinc/53/04/43/555530443.db2.gz IXRPSVQOWGBZPP-UHFFFAOYSA-N 0 0 440.521 3.891 50 10 IHCARN O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000001139079 555648864 /nfs/dbraw/zinc/64/88/64/555648864.db2.gz ATJNUJYULAQEOK-UEXNTNOUSA-N 0 0 445.587 3.654 50 10 IHCARN CCOC(=O)CN1C(=O)S/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)C1=O ZINC000001166116 555664049 /nfs/dbraw/zinc/66/40/49/555664049.db2.gz VLXOAOUKTUAAIW-YVLHZVERSA-N 0 0 429.454 3.602 50 10 IHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(NCc3ccco3)nc12 ZINC000001455231 555700026 /nfs/dbraw/zinc/70/00/26/555700026.db2.gz POJJNMSFECDCRQ-YBEGLDIGSA-N 0 0 440.550 3.818 50 10 IHCARN CC(C)CN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S ZINC000001464688 555700928 /nfs/dbraw/zinc/70/09/28/555700928.db2.gz UTIBLJCMBONZEA-YBEGLDIGSA-N 0 0 440.550 3.757 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)cc1OC ZINC000001737119 555711436 /nfs/dbraw/zinc/71/14/36/555711436.db2.gz WKZIZPOMODBDLP-SXGWCWSVSA-N 0 0 434.926 3.903 50 10 IHCARN Cc1ccc2c(c1)/C(=C1\SC(=S)N(NC(=O)c3ccccc3Cl)C1=O)C(=O)N2 ZINC000001776372 555714025 /nfs/dbraw/zinc/71/40/25/555714025.db2.gz OFOAXCAGDXJXRW-CCEZHUSRSA-N 0 0 429.910 3.517 50 10 IHCARN CSc1nnc2c(n1)O[C@H](c1ccc(O)c(O)c1)Nc1ccc(Br)cc1-2 ZINC000002978177 555870648 /nfs/dbraw/zinc/87/06/48/555870648.db2.gz HBXRCTRSVQNEOL-OAHLLOKOSA-N 0 0 433.287 3.937 50 10 IHCARN CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O ZINC000009265308 556270799 /nfs/dbraw/zinc/27/07/99/556270799.db2.gz YUEURJUJGVXLJD-KGENOOAVSA-N 0 0 443.507 3.583 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000013773643 556306082 /nfs/dbraw/zinc/30/60/82/556306082.db2.gz ULZBXSCBLUMBTQ-AQTBWJFISA-N 0 0 437.546 3.899 50 10 IHCARN CN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2cc(Br)ccc21 ZINC000013774394 556306947 /nfs/dbraw/zinc/30/69/47/556306947.db2.gz SUMFHOFSCHLWJF-YPKPFQOOSA-N 0 0 435.324 3.790 50 10 IHCARN Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000010013021 556322520 /nfs/dbraw/zinc/32/25/20/556322520.db2.gz GKQBBPHECURYJQ-DEOSSOPVSA-N 0 0 449.576 3.907 50 10 IHCARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000010078483 556325200 /nfs/dbraw/zinc/32/52/00/556325200.db2.gz BKWMDOOEJAGBPS-DEOSSOPVSA-N 0 0 449.576 3.907 50 10 IHCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O ZINC000032856167 556433580 /nfs/dbraw/zinc/43/35/80/556433580.db2.gz YBCHLAHDROMEFI-HXUWFJFHSA-N 0 0 445.972 3.638 50 10 IHCARN Cc1cc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c(C)n1-c1ccc(Cl)cc1 ZINC000013129082 556478861 /nfs/dbraw/zinc/47/88/61/556478861.db2.gz JYIVTFNAPHYFDB-UHFFFAOYSA-N 0 0 435.871 3.763 50 10 IHCARN COc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)c1OC ZINC000013601330 556532726 /nfs/dbraw/zinc/53/27/26/556532726.db2.gz OVCXFSBCBLFUIP-GDNBJRDFSA-N 0 0 434.926 3.903 50 10 IHCARN CCOCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)CC)C1=O ZINC000013647105 556544140 /nfs/dbraw/zinc/54/41/40/556544140.db2.gz LMLJLNAYBHBUHF-UMWKZLPKSA-N 0 0 446.598 3.533 50 10 IHCARN CC(NCCSCc1[nH]cnc1C)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000100650900 556640058 /nfs/dbraw/zinc/64/00/58/556640058.db2.gz YCPSMUJBHAMYGV-AQTBWJFISA-N 0 0 426.571 3.847 50 10 IHCARN COc1cc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc(Br)c1O ZINC000013914157 556662141 /nfs/dbraw/zinc/66/21/41/556662141.db2.gz KNIKNMJJIFBEAC-AUWJEWJLSA-N 0 0 432.230 3.878 50 10 IHCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccncc4)SC3=NC2=O)c(C)n1Cc1ccco1 ZINC000004649972 556851170 /nfs/dbraw/zinc/85/11/70/556851170.db2.gz JTBZRQAGOLSERP-ODXNEQJUSA-N 0 0 430.493 3.809 50 10 IHCARN CCCCOc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1 ZINC000023080576 556997950 /nfs/dbraw/zinc/99/79/50/556997950.db2.gz LMRYLKRTYQNZCR-VWLOTQADSA-N 0 0 438.616 3.650 50 10 IHCARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000020356363 557010527 /nfs/dbraw/zinc/01/05/27/557010527.db2.gz JWQWJNOJNHBBDB-HRGNJQJKSA-N 0 0 432.553 3.826 50 10 IHCARN N=C1/C(=C\c2cccn2Cc2ccccc2F)C(=O)N=C2SC(N3CCCCC3)=NN21 ZINC000020356574 557010822 /nfs/dbraw/zinc/01/08/22/557010822.db2.gz DHEAVEBHOYDIFZ-PEHQALCWSA-N 0 0 436.516 3.738 50 10 IHCARN CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(C)n(-c2cccc(Cl)c2)c1C ZINC000048353719 557071876 /nfs/dbraw/zinc/07/18/76/557071876.db2.gz XVQGEDNHQQFLAT-UHFFFAOYSA-N 0 0 445.972 3.727 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3cccc(-c4nccnc4N4CCCC4)c3)CC2)cc1 ZINC000033312996 557097916 /nfs/dbraw/zinc/09/79/16/557097916.db2.gz QFLWLXYLYWIGIF-UHFFFAOYSA-N 0 0 443.551 3.715 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1cccc(F)c1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12 ZINC000101104264 557283181 /nfs/dbraw/zinc/28/31/81/557283181.db2.gz SODOYIODHLUREF-PWRODBHTSA-N 0 0 447.462 3.649 50 10 IHCARN Cc1cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(C)n1-c1cc(C)ccn1 ZINC000033423322 557396318 /nfs/dbraw/zinc/39/63/18/557396318.db2.gz PZXVTQXWTGQIAC-BKUYFWCQSA-N 0 0 443.507 3.637 50 10 IHCARN COc1ccc2ccc(O)c(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2c1 ZINC000033428313 557396755 /nfs/dbraw/zinc/39/67/55/557396755.db2.gz CETIDIVELLOUJN-LFIBNONCSA-N 0 0 438.549 3.672 50 10 IHCARN COc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000001237748 568774368 /nfs/dbraw/zinc/77/43/68/568774368.db2.gz OYLSSEAJABIZKT-WQRHYEAKSA-N 0 0 442.518 3.654 50 10 IHCARN COc1ccc(OC)c(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c1 ZINC000001293947 568778626 /nfs/dbraw/zinc/77/86/26/568778626.db2.gz XMRLJZRNBPTHQD-MHWRWJLKSA-N 0 0 434.926 3.903 50 10 IHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@@H]3[C@@H](C(C)=O)N21 ZINC000227135856 568885786 /nfs/dbraw/zinc/88/57/86/568885786.db2.gz LYWNPVXGAPZUCK-CLAROIROSA-N 0 0 436.895 3.636 50 10 IHCARN CCOc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@@H](c3cccc(OC)c3O)C2)cc1 ZINC000065298260 569131984 /nfs/dbraw/zinc/13/19/84/569131984.db2.gz ZNCWEDYNPCHQQU-JOCHJYFZSA-N 0 0 437.540 3.662 50 10 biogenic IHCARN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2)N2CCc3ccccc3C2)cc1 ZINC000036683807 569132814 /nfs/dbraw/zinc/13/28/14/569132814.db2.gz XBDCHTBFLLZDPS-VWLOTQADSA-N 0 0 442.563 3.607 50 10 IHCARN Cc1nn(Cc2cccc(Br)c2)c(C)c1C(=O)NCCc1ccc(N)cc1 ZINC000170676936 569195333 /nfs/dbraw/zinc/19/53/33/569195333.db2.gz KGCQWKVVLSFBLZ-UHFFFAOYSA-N 0 0 427.346 3.865 50 10 IHCARN COc1ccc(N2CCN(c3nc(C(=O)NCc4ccc(F)cc4)cs3)CC2)cc1 ZINC000065211520 569293809 /nfs/dbraw/zinc/29/38/09/569293809.db2.gz RBQAOTBHQJYYNA-UHFFFAOYSA-N 0 0 426.517 3.547 50 10 IHCARN Cc1c([O-])c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc2c3ccccc3c(=O)oc12 ZINC000524729820 569297697 /nfs/dbraw/zinc/29/76/97/569297697.db2.gz KTTRTKRWKKPOPU-SJORKVTESA-N 0 0 428.488 3.741 50 10 biogenic IHCARN CCSC1=NSC2=NC(=O)/C(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)C(=N)N12 ZINC000020211062 569356257 /nfs/dbraw/zinc/35/62/57/569356257.db2.gz SOLOSFRMHWRWPV-WOSMYTDYSA-N 0 0 426.483 3.715 50 10 IHCARN CCN(CC)c1ccc(CN(CC2CC2)C(=O)c2ccco2)c(OS(=O)(=O)CC)c1 ZINC000096292617 569391364 /nfs/dbraw/zinc/39/13/64/569391364.db2.gz ZWLMSFWQCDUTQI-UHFFFAOYSA-N 0 0 434.558 3.907 50 10 IHCARN COc1ccc(N2CCN([C@H](CNC(=O)c3c(F)cccc3F)c3ccco3)CC2)cc1 ZINC000056946053 569428201 /nfs/dbraw/zinc/42/82/01/569428201.db2.gz UYHQLQCKVLAWKR-OAQYLSRUSA-N 0 0 441.478 3.860 50 10 IHCARN CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(N4CCOCC4)C3=O)o2)cc1 ZINC000008819009 569477031 /nfs/dbraw/zinc/47/70/31/569477031.db2.gz ZNCYRNGLUYSIIQ-QGOAFFKASA-N 0 0 444.534 3.572 50 10 IHCARN COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cc(OC)ccc1OC ZINC000008872610 569481020 /nfs/dbraw/zinc/48/10/20/569481020.db2.gz SWPFEUBEWWHGFZ-PDGQHHTCSA-N 0 0 439.464 3.598 50 10 IHCARN C[C@H](NC(=O)c1ccc(Br)s1)C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000040154263 569493768 /nfs/dbraw/zinc/49/37/68/569493768.db2.gz FPLFZWAMNAROHV-ZDUSSCGKSA-N 0 0 436.375 3.546 50 10 IHCARN O=C(NN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)C12CC3CC(CC(C3)C1)C2 ZINC000009233708 569513921 /nfs/dbraw/zinc/51/39/21/569513921.db2.gz LZLKLIFAEXZODA-CNHKJKLMSA-N 0 0 442.562 3.864 50 10 IHCARN CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCCCC2)SC1=S ZINC000001149572 132237464 /nfs/dbraw/zinc/23/74/64/132237464.db2.gz ZIVQSYOJVLDBRW-DSDLTIFZSA-N 0 0 428.583 3.685 50 10 IHCARN COc1ccc(C(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1 ZINC000004052849 132268908 /nfs/dbraw/zinc/26/89/08/132268908.db2.gz VRZUALFDZNDYNG-UHFFFAOYSA-N 0 0 425.529 3.682 50 10 IHCARN O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)N1CCN(c2ccccc2)CC1 ZINC000008820308 132295044 /nfs/dbraw/zinc/29/50/44/132295044.db2.gz RFCANSWRSWZVCC-KNTRCKAVSA-N 0 0 441.578 3.610 50 10 IHCARN CCOc1ccc(/C=C2/SC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)=NC2=O)cc1 ZINC000009282605 132312308 /nfs/dbraw/zinc/31/23/08/132312308.db2.gz UEWJAGZTHJYEFY-HMMYKYKNSA-N 0 0 438.509 3.786 50 10 IHCARN CCN(Cc1ccccc1)C(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000035337394 521361506 /nfs/dbraw/zinc/36/15/06/521361506.db2.gz QTUIIIFQWBAZDP-UHFFFAOYSA-N 0 0 427.456 3.668 50 10 IHCARN CC[C@H](C)Oc1c(Br)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OC ZINC000035419847 521757642 /nfs/dbraw/zinc/75/76/42/521757642.db2.gz XSPUVXGTGJLCHQ-ISAHRAOESA-N 0 0 427.320 3.732 50 10 IHCARN COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCc1ccc2c(c1)OCO2 ZINC000020037450 521942569 /nfs/dbraw/zinc/94/25/69/521942569.db2.gz UPHGSAXNIXBKQR-BCOWZEOYSA-N 0 0 435.461 3.780 50 10 IHCARN CN(C)c1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000020894623 522215177 /nfs/dbraw/zinc/21/51/77/522215177.db2.gz SZQPXFCRENUPFG-UHFFFAOYSA-N 0 0 432.440 3.813 50 10 IHCARN CCc1ccc(CN2CCc3nc(N4CCN(c5ccc(OC)cc5)CC4)ncc3C2)cc1 ZINC000021640178 523929751 /nfs/dbraw/zinc/92/97/51/523929751.db2.gz BFIKBWVJSRPHMH-UHFFFAOYSA-N 0 0 443.595 3.933 50 10 IHCARN Cc1ccc(C)n1-c1nn(CC(=O)NCc2ccc(N(C)C)cc2)c2nc(C)cc(C)c12 ZINC000020992774 524221881 /nfs/dbraw/zinc/22/18/81/524221881.db2.gz AZRCUAXKBLSNKC-UHFFFAOYSA-N 0 0 430.556 3.838 50 10 IHCARN COc1ccc(N2CCN(C(=O)Cn3ccc4ccc(Br)cc43)CC2)cc1 ZINC000020731299 524414535 /nfs/dbraw/zinc/41/45/35/524414535.db2.gz HBOOYMZQULSDNI-UHFFFAOYSA-N 0 0 428.330 3.761 50 10 IHCARN Cc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)NCc3ccc(N(C)C)cc3)c2cc1C ZINC000032945101 525668775 /nfs/dbraw/zinc/66/87/75/525668775.db2.gz QQIPAMMVIYNEGC-HNNXBMFYSA-N 0 0 446.473 3.976 50 10 IHCARN Cc1c2cc(C)ccc2oc1C(=O)N(Cc1ccc(N(C)C)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000015919337 525951584 /nfs/dbraw/zinc/95/15/84/525951584.db2.gz QXIOYAWISXWYSS-HXUWFJFHSA-N 0 0 440.565 3.945 50 10 IHCARN CC(C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000013644013 535125082 /nfs/dbraw/zinc/12/50/82/535125082.db2.gz YQJSFBFYMPJHAN-UAFQZRAQSA-N 0 0 442.610 3.786 50 10 IHCARN CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000009411667 535425379 /nfs/dbraw/zinc/42/53/79/535425379.db2.gz ORIQDPJFRPLPSA-ZJLQCSDHSA-N 0 0 442.610 3.706 50 10 IHCARN CCOc1ccccc1/C=C1\SC(N2CCN(c3ccccc3[N+](=O)[O-])CC2)=NC1=O ZINC000009312735 535486267 /nfs/dbraw/zinc/48/62/67/535486267.db2.gz SNRHVIUCVUDNPZ-HKWRFOASSA-N 0 0 438.509 3.786 50 10 IHCARN CN1CCCc2cc([C@H](CNC(=O)c3ccccc3C(F)(F)F)N3CCOCC3)ccc21 ZINC000013008317 536397313 /nfs/dbraw/zinc/39/73/13/536397313.db2.gz QTXGIPDWEWVSKO-QFIPXVFZSA-N 0 0 447.501 3.891 50 10 IHCARN COc1ccccc1C(=O)NN1C(=O)/C(=C/c2ccc3c(c2)CCCN3C)SC1=S ZINC000008993188 536999129 /nfs/dbraw/zinc/99/91/29/536999129.db2.gz JBJRANBHRTXJHU-UYRXBGFRSA-N 0 0 439.562 3.624 50 10 IHCARN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1c(C)ccc2ccccc21 ZINC000000656755 555525025 /nfs/dbraw/zinc/52/50/25/555525025.db2.gz BEHVVBXQZMMDBW-UHFFFAOYSA-N 0 0 432.501 3.650 50 10 IHCARN CCOC(=O)CN1C(=O)S/C(=C\c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C1=O ZINC000000979822 555593157 /nfs/dbraw/zinc/59/31/57/555593157.db2.gz VIGXOWKLVBJXMY-MFOYZWKCSA-N 0 0 429.454 3.602 50 10 IHCARN CCCN1C(=O)/C(=C/c2c(NCc3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000001308607 555689721 /nfs/dbraw/zinc/68/97/21/555689721.db2.gz SCHRCKXANGZOOD-LGMDPLHJSA-N 0 0 436.562 3.918 50 10 IHCARN CCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3cccc(C)c3)C2=O)SC1=S ZINC000001826593 555719109 /nfs/dbraw/zinc/71/91/09/555719109.db2.gz HAQIAEDCQVOTFD-HNENSFHCSA-N 0 0 437.546 3.572 50 10 IHCARN COC(=O)C1=C(C(=O)OC)SC(=C2c3ccc(OC)cc3NC(C)(C)C2=S)S1 ZINC000003878844 555950530 /nfs/dbraw/zinc/95/05/30/555950530.db2.gz QDKADDHHXVDBST-UHFFFAOYSA-N 0 0 437.564 3.975 50 10 IHCARN C[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)C1 ZINC000014360633 556414394 /nfs/dbraw/zinc/41/43/94/556414394.db2.gz VZBBGUAWKPESDE-OKILXGFUSA-N 0 0 439.895 3.777 50 10 IHCARN COc1cccc(CN(C)CC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1OC ZINC000013038097 556443820 /nfs/dbraw/zinc/44/38/20/556443820.db2.gz AQMXAGIWDYOXDL-UHFFFAOYSA-N 0 0 444.487 3.550 50 10 IHCARN COc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000013153518 556492887 /nfs/dbraw/zinc/49/28/87/556492887.db2.gz HRHRJOXNLMTMCR-UHFFFAOYSA-N 0 0 445.855 3.586 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1cccc(F)c1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12 ZINC000013476590 556507912 /nfs/dbraw/zinc/50/79/12/556507912.db2.gz SODOYIODHLUREF-PCCBWWKXSA-N 0 0 447.462 3.649 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)N1CCCC[C@@H]1CCO ZINC000013573663 556524081 /nfs/dbraw/zinc/52/40/81/556524081.db2.gz QOHHWIXVTVZSMI-OLCHLOJWSA-N 0 0 436.574 3.571 50 10 IHCARN C[C@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000013576249 556526251 /nfs/dbraw/zinc/52/62/51/556526251.db2.gz ZKYJZWMNAHIRLD-AHDAVJMWSA-N 0 0 438.574 3.897 50 10 IHCARN Cc1ccccc1NC(=O)c1nnc(CCCC(=O)NCc2ccc(N(C)C)cc2)s1 ZINC000032995389 556610475 /nfs/dbraw/zinc/61/04/75/556610475.db2.gz BAXVOPDFUARWQS-UHFFFAOYSA-N 0 0 437.569 3.804 50 10 IHCARN CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCC(C)CC2)SC1=S ZINC000016742608 556636544 /nfs/dbraw/zinc/63/65/44/556636544.db2.gz OMCQTKYEZRNCKQ-SSZFMOIBSA-N 0 0 428.583 3.542 50 10 IHCARN Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C\c3cc([N+](=O)[O-])ccc3Cl)S2)cc1 ZINC000034138152 556791035 /nfs/dbraw/zinc/79/10/35/556791035.db2.gz OXGTVJXHPZGGJW-OQLLNIDSSA-N 0 0 437.886 3.505 50 10 IHCARN Cc1cc(=O)n2nc(CSc3ncc(-c4ccccc4)n3C[C@H]3CCCO3)sc2n1 ZINC000023237682 557076356 /nfs/dbraw/zinc/07/63/56/557076356.db2.gz QMJOEBRKCFEJBF-MRXNPFEDSA-N 0 0 439.566 3.794 50 10 IHCARN CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000100147830 557111195 /nfs/dbraw/zinc/11/11/95/557111195.db2.gz ZNTNOINDHSVTCO-WOJGMQOQSA-N 0 0 426.860 3.891 50 10 IHCARN CC(=O)c1ccc(-c2ccc(C=C3SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)o2)cc1 ZINC000025581024 557216288 /nfs/dbraw/zinc/21/62/88/557216288.db2.gz XBNNJHIIVOUCRE-BFERYNQYSA-N 0 0 447.559 3.538 50 10 IHCARN COC(=O)COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1Br ZINC000100233051 557250537 /nfs/dbraw/zinc/25/05/37/557250537.db2.gz TUHHITOPFXGDKZ-MHWRWJLKSA-N 0 0 429.270 3.807 50 10 IHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]23)cc1 ZINC000101102011 557283231 /nfs/dbraw/zinc/28/32/31/557283231.db2.gz AWAWUILLUYUZGG-BDTNDASRSA-N 0 0 443.499 3.818 50 10 IHCARN CN(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000004163969 568783000 /nfs/dbraw/zinc/78/30/00/568783000.db2.gz KHBYJDFCLQVQFD-JOCHJYFZSA-N 0 0 428.598 3.880 50 10 IHCARN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000006169128 568849551 /nfs/dbraw/zinc/84/95/51/568849551.db2.gz QELFWBJMUQVTSL-JWGURIENSA-N 0 0 438.553 3.888 50 10 IHCARN CCCN1C(=O)C(=CNc2sc(-c3ccccc3)cc2C(=O)OCC)C(=O)NC1=S ZINC000102908549 568890160 /nfs/dbraw/zinc/89/01/60/568890160.db2.gz BMVCBKYAECGCLQ-QINSGFPZSA-N 0 0 443.550 3.541 50 10 IHCARN CCOc1ccccc1NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000089272084 568910087 /nfs/dbraw/zinc/91/00/87/568910087.db2.gz IRKPPHDKERYIDI-UHFFFAOYSA-N 0 0 429.428 3.656 50 10 IHCARN CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2 ZINC000169294438 568931120 /nfs/dbraw/zinc/93/11/20/568931120.db2.gz RIRMEWBXJSINDT-ZFGGDYGUSA-N 0 0 438.549 3.737 50 10 IHCARN COc1ccc(N2CCN(C(=O)Cn3c(C)cc(C)c3-c3nc(C(C)C)no3)CC2)cc1 ZINC000065186059 569114661 /nfs/dbraw/zinc/11/46/61/569114661.db2.gz IOZXXSMRBQXRHW-UHFFFAOYSA-N 0 0 437.544 3.636 50 10 IHCARN COc1ccc(N2CCN(c3nc(C(=O)NCc4cccc(F)c4)cs3)CC2)cc1 ZINC000065211500 569116457 /nfs/dbraw/zinc/11/64/57/569116457.db2.gz BMDOBIDFTJREIZ-UHFFFAOYSA-N 0 0 426.517 3.547 50 10 IHCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1ccccc1O)N2 ZINC000065297925 569131809 /nfs/dbraw/zinc/13/18/09/569131809.db2.gz CIAZMUVIMPCAKL-LJQANCHMSA-N 0 0 437.496 3.593 50 10 biogenic IHCARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2)N2CCc3ccccc3C2)cc1 ZINC000036683805 569132640 /nfs/dbraw/zinc/13/26/40/569132640.db2.gz XBDCHTBFLLZDPS-RUZDIDTESA-N 0 0 442.563 3.607 50 10 IHCARN CN1CCCc2cc([C@@H](CNC(=O)c3c(F)cccc3Cl)N3CCOCC3)ccc21 ZINC000016838297 569162774 /nfs/dbraw/zinc/16/27/74/569162774.db2.gz JJQIJUGGSVGQAF-OAQYLSRUSA-N 0 0 431.939 3.665 50 10 IHCARN C[C@H](C(=O)NCc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1)n1ccc2ccccc2c1=O ZINC000252536410 569189908 /nfs/dbraw/zinc/18/99/08/569189908.db2.gz IMLNRSRKJZSHMC-KZNAEPCWSA-N 0 0 437.515 3.632 50 10 IHCARN Cc1ccc(N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]2c2ccc(N(C)C)cc2)cc1F ZINC000002462488 569316283 /nfs/dbraw/zinc/31/62/83/569316283.db2.gz ICPAMHNEWRESJI-XZOQPEGZSA-N 0 0 443.478 3.953 50 10 IHCARN COc1ccc(N2CCN(C(=O)CCCN3c4ccccc4C(C)(C)CC3=O)CC2)cc1 ZINC000096184047 569386001 /nfs/dbraw/zinc/38/60/01/569386001.db2.gz XQRIUGAGZMCXJK-UHFFFAOYSA-N 0 0 435.568 3.839 50 10 IHCARN CN1CCc2cc([C@H](CNS(=O)(=O)c3ccc(Cl)s3)N3CCCC3)ccc21 ZINC000008801035 569476491 /nfs/dbraw/zinc/47/64/91/569476491.db2.gz IKEVFYARQPGLTO-KRWDZBQOSA-N 0 0 426.007 3.509 50 10 IHCARN C[C@H](C(=O)N1CCCC[C@@H]1CCO)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000009253632 569516276 /nfs/dbraw/zinc/51/62/76/569516276.db2.gz DJVIYPBCLKBNMV-LMXARPBLSA-N 0 0 439.002 3.693 50 10 IHCARN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)c1C ZINC000009293395 569520258 /nfs/dbraw/zinc/52/02/58/569520258.db2.gz FACNGVRSSZQUPT-SVQIGFJBSA-N 0 0 438.469 3.650 50 10 IHCARN CC(C)[C@H](C(=O)N1CCCC[C@@H]1CCO)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000009348276 569524456 /nfs/dbraw/zinc/52/44/56/569524456.db2.gz ZAYGZKPTQRIXQK-XPXRORMKSA-N 0 0 438.640 3.737 50 10 IHCARN COc1cc(/C=C2/C(=N)N3N=C(Cc4ccc(Cl)cc4)SC3=NC2=O)ccc1O ZINC000009357636 569525632 /nfs/dbraw/zinc/52/56/32/569525632.db2.gz WOCMIEACAZIIOQ-FPPDEWAKSA-N 0 0 426.885 3.916 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009432098 569534365 /nfs/dbraw/zinc/53/43/65/569534365.db2.gz UPHSHEUXZXPTTF-BSEYFRJRSA-N 0 0 437.496 3.506 50 10 IHCARN COCCNc1nnc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)s1 ZINC000009442161 569535482 /nfs/dbraw/zinc/53/54/82/569535482.db2.gz ROZJCLAWJREPEI-UHFFFAOYSA-N 0 0 446.554 3.708 50 10 IHCARN Cc1cc(C(=O)COc2ccccc2C(=O)N2CCOCC2)c(C)n1-c1ccccc1F ZINC000009470993 569538917 /nfs/dbraw/zinc/53/89/17/569538917.db2.gz NQCUVPAZTWPVBJ-UHFFFAOYSA-N 0 0 436.483 3.967 50 10 IHCARN CCn1c(-c2ccccc2)cnc1SCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000009516955 569543565 /nfs/dbraw/zinc/54/35/65/569543565.db2.gz PHZJOKXECFNPOA-IBGZPJMESA-N 0 0 447.626 3.620 50 10 IHCARN Cn1c(=O)c2c(nc3c(c2-c2ccc(C(F)(F)F)cc2)C(=O)c2ccccc2-3)n(C)c1=O ZINC000009691224 569561029 /nfs/dbraw/zinc/56/10/29/569561029.db2.gz NCZIGNCRFTVGQG-UHFFFAOYSA-N 0 0 437.377 3.529 50 10 IHCARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2F)N2CCc3ccccc32)cc1 ZINC000010188426 569578884 /nfs/dbraw/zinc/57/88/84/569578884.db2.gz SOUXEMRCOAZEKO-XMMPIXPASA-N 0 0 446.526 3.750 50 10 IHCARN CCOC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(O)c(OC)c3)=NN12 ZINC000010214239 569579128 /nfs/dbraw/zinc/57/91/28/569579128.db2.gz XZTSNZKBODVVAF-IBGZPJMESA-N 0 0 437.496 3.893 50 10 IHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(N3CCC(C)CC3)nc12 ZINC000001255052 132240998 /nfs/dbraw/zinc/24/09/98/132240998.db2.gz YMOQJEVYDUFRQI-ATVHPVEESA-N 0 0 442.610 3.849 50 10 IHCARN Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000008400672 132281493 /nfs/dbraw/zinc/28/14/93/132281493.db2.gz HMNLBAKEXMGLRM-FYJGNVAPSA-N 0 0 430.533 3.937 50 10 IHCARN CCc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3cc[nH+]cc3)c2C)C(=O)[N-]C1=S ZINC000008400659 132281524 /nfs/dbraw/zinc/28/15/24/132281524.db2.gz QVCVZSDKDOTMRP-XSFVSMFZSA-N 0 0 430.533 3.883 50 10 IHCARN CCOC(=O)[C@H]1CCCN(c2cc(NCCOC)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009642172 132324507 /nfs/dbraw/zinc/32/45/07/132324507.db2.gz BWCDLITZKDJBMY-HNNXBMFYSA-N 0 0 449.507 3.877 50 10 IHCARN CC[C@H](C)NC(=O)c1sc2ncnc(N3CCN(c4ccc(OC)cc4)CC3)c2c1C ZINC000010013135 132333982 /nfs/dbraw/zinc/33/39/82/132333982.db2.gz FXBJTIHFFLEBRF-HNNXBMFYSA-N 0 0 439.585 3.863 50 10 IHCARN CCOc1ccc(-n2c(C)cc(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)c2C)cc1 ZINC000012609904 520833490 /nfs/dbraw/zinc/83/34/90/520833490.db2.gz RUKNQFMSDAPHSE-UHFFFAOYSA-N 0 0 438.505 3.520 50 10 IHCARN CCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCCCC2)SC1=S ZINC000033333611 521698345 /nfs/dbraw/zinc/69/83/45/521698345.db2.gz BPOLABXTSUIDDC-FOWTUZBSSA-N 0 0 428.583 3.604 50 10 IHCARN COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N=C4SC(c5ccco5)=NN4C3=N)o2)cc1 ZINC000016212470 521925066 /nfs/dbraw/zinc/92/50/66/521925066.db2.gz XOCIQYWZHBWTRJ-PMOKRTJVSA-N 0 0 446.444 3.994 50 10 IHCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000022215463 521955386 /nfs/dbraw/zinc/95/53/86/521955386.db2.gz SUHQDLTVOCIPEA-LDADJPATSA-N 0 0 446.506 3.892 50 10 IHCARN CN1CCc2cc([C@H](CNC(=O)c3ccccc3C(F)(F)F)N3CCOCC3)ccc21 ZINC000022733340 523999300 /nfs/dbraw/zinc/99/93/00/523999300.db2.gz HHTAFKLETFTBRX-NRFANRHFSA-N 0 0 433.474 3.501 50 10 IHCARN COc1ccc(N2CCN(C(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)CC2)cc1 ZINC000012548798 524413402 /nfs/dbraw/zinc/41/34/02/524413402.db2.gz PXLWYZUYFUFRLH-RUZDIDTESA-N 0 0 443.547 3.905 50 10 IHCARN COc1ccc(N2CCN(c3nc(Nc4ccc(C)c(Cl)c4)nc(OC)n3)CC2)cc1 ZINC000001176092 524437175 /nfs/dbraw/zinc/43/71/75/524437175.db2.gz PQUIGCIVVHCUTA-UHFFFAOYSA-N 0 0 440.935 3.921 50 10 IHCARN Cc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(C)C(=O)c2cccc(F)c2)cc1 ZINC000035960344 525986457 /nfs/dbraw/zinc/98/64/57/525986457.db2.gz ZFFOKBMIFZGXOR-HSZRJFAPSA-N 0 0 432.499 3.923 50 10 IHCARN CSc1ncc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)n1-c1ccc(F)cc1 ZINC000022696858 526218516 /nfs/dbraw/zinc/21/85/16/526218516.db2.gz KJRFRVWBRUKGCA-UHFFFAOYSA-N 0 0 440.544 3.842 50 10 IHCARN Cc1csc(=O)n1CC(=O)OCC(=O)c1cc(C)n(-c2ccc(F)c(Cl)c2)c1C ZINC000012563347 526306396 /nfs/dbraw/zinc/30/63/96/526306396.db2.gz KZESVKJMRSMBJC-UHFFFAOYSA-N 0 0 436.892 3.844 50 10 IHCARN N=C1/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000032964484 526838025 /nfs/dbraw/zinc/83/80/25/526838025.db2.gz XVRMSRBMIXXDIT-HVOCUFPRSA-N 0 0 434.359 3.567 50 10 IHCARN O=C1C[C@H](c2ccc(O)c(O)c2)c2c(=O)[nH]c(SCc3cccc(Cl)c3)nc2N1 ZINC000021784088 527031438 /nfs/dbraw/zinc/03/14/38/527031438.db2.gz VYYQEUBWHKPJDU-CYBMUJFWSA-N 0 0 429.885 3.601 50 10 IHCARN COc1ccc(N2CCN(C(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])c1 ZINC000004125228 536676154 /nfs/dbraw/zinc/67/61/54/536676154.db2.gz CZUCNIIVPPUJID-XVNBXDOJSA-N 0 0 446.847 3.527 50 10 IHCARN C=C1C(N2CCN(c3ccc(OC)cc3)CC2)=NS(=O)(=O)C1c1ccc(C)c(C)c1 ZINC000006780325 536693308 /nfs/dbraw/zinc/69/33/08/536693308.db2.gz VPIRBKGTTINUBR-UHFFFAOYSA-N 0 0 425.554 3.607 50 10 IHCARN COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(N(C)C)cc1 ZINC000000867170 555574288 /nfs/dbraw/zinc/57/42/88/555574288.db2.gz LLVVXLGBMWAPOM-LJQANCHMSA-N 0 0 430.961 3.846 50 10 IHCARN CCN1C(=O)C(=CNc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)N(CC)C1=O ZINC000000984565 555594427 /nfs/dbraw/zinc/59/44/27/555594427.db2.gz LEUBOGBQAUIJTD-UHFFFAOYSA-N 0 0 425.872 3.697 50 10 IHCARN COc1ccc(CCN2C(=O)/C(=C/c3ccc(O)c(OC)c3)SC2=S)cc1OC ZINC000001087692 555626870 /nfs/dbraw/zinc/62/68/70/555626870.db2.gz HAIPLSYQUCSYOS-UNOMPAQXSA-N 0 0 431.535 3.862 50 10 IHCARN CCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)c2ccccc21 ZINC000001090106 555627122 /nfs/dbraw/zinc/62/71/22/555627122.db2.gz GUXRLJXBJLKHIP-NXVVXOECSA-N 0 0 443.937 3.623 50 10 IHCARN Cc1cccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cc(Br)ccc2O)c1 ZINC000001187694 555674875 /nfs/dbraw/zinc/67/48/75/555674875.db2.gz DJCQMPYLXSMWFQ-QGZVFWFLSA-N 0 0 432.343 3.895 50 10 IHCARN O=C(NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1ccc(Br)cc1 ZINC000001198655 555677923 /nfs/dbraw/zinc/67/79/23/555677923.db2.gz XGALXPMBBOXCAM-ZROIWOOFSA-N 0 0 435.324 3.701 50 10 IHCARN COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)c1 ZINC000013748485 556298406 /nfs/dbraw/zinc/29/84/06/556298406.db2.gz AXKWWXNPPVDZTF-QNGOZBTKSA-N 0 0 446.532 3.850 50 10 IHCARN COc1cc(/C=C2\C(=O)N(C)N=C2c2ccccc2)ccc1OCC(=O)Nc1ccccc1 ZINC000013915012 556332244 /nfs/dbraw/zinc/33/22/44/556332244.db2.gz JYAXVWZXNQSJIB-QNGOZBTKSA-N 0 0 441.487 3.972 50 10 IHCARN Cc1cc(-c2csc(NC(=O)[C@@H]3CCS(=O)(=O)C3)n2)c(C)n1-c1ccc(C)cc1 ZINC000032768450 556333257 /nfs/dbraw/zinc/33/32/57/556333257.db2.gz BWFMTBXRCPAGHQ-MRXNPFEDSA-N 0 0 429.567 3.899 50 10 IHCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)c(Br)c(Br)c1O ZINC000015011495 556483503 /nfs/dbraw/zinc/48/35/03/556483503.db2.gz YUAVVOGEODNZIG-QPJJXVBHSA-N 0 0 439.150 3.757 50 10 IHCARN CCOc1ccc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000013149061 556490750 /nfs/dbraw/zinc/49/07/50/556490750.db2.gz RPXLRMLTIJVTNV-UHFFFAOYSA-N 0 0 429.428 3.656 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCc1ccc(O)cc1 ZINC000013575272 556525300 /nfs/dbraw/zinc/52/53/00/556525300.db2.gz ZJSVVMQJBYFOAF-BOPFTXTBSA-N 0 0 432.954 3.606 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N1CCCC[C@H]1CCO ZINC000013575619 556525625 /nfs/dbraw/zinc/52/56/25/556525625.db2.gz SETBPHNQWVZDRQ-SKQHNDAPSA-N 0 0 436.574 3.571 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cccc2nonc21 ZINC000013575994 556525820 /nfs/dbraw/zinc/52/58/20/556525820.db2.gz FABMAHBEKASCDX-ZSOIEALJSA-N 0 0 430.898 3.716 50 10 IHCARN Cc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)n1-c1ccc(F)cc1 ZINC000015811966 556553325 /nfs/dbraw/zinc/55/33/25/556553325.db2.gz VNHAELGPIYADPO-CQSZACIVSA-N 0 0 436.443 3.587 50 10 IHCARN CCc1nnc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)s1 ZINC000016945265 556649895 /nfs/dbraw/zinc/64/98/95/556649895.db2.gz VRNYTTZCJKDTHT-XFXZXTDPSA-N 0 0 438.987 3.984 50 10 IHCARN CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000100769195 556668314 /nfs/dbraw/zinc/66/83/14/556668314.db2.gz QTJOPFDQBFLEIX-XQNSMLJCSA-N 0 0 446.551 3.531 50 10 IHCARN CC(=O)Nc1ccc(OCCOc2ccc(/C=C3\C(=O)N=C4SC=CN4C3=N)cc2)cc1 ZINC000013574539 556699068 /nfs/dbraw/zinc/69/90/68/556699068.db2.gz NWEYKOQBRWLSBH-JFSXHJKUSA-N 0 0 448.504 3.880 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1Cl)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@@H]12 ZINC000137939475 556699425 /nfs/dbraw/zinc/69/94/25/556699425.db2.gz YBJZLDUSZIIPTM-XUVXKRRUSA-N 0 0 449.890 3.773 50 10 IHCARN CCOC(=O)C1=C(COCCN=[N+]=[N-])NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000019228820 556717725 /nfs/dbraw/zinc/71/77/25/556717725.db2.gz ORRUHLWSVNVRGO-QGZVFWFLSA-N 0 0 434.880 3.618 50 10 in-vitro IHCARN COc1ccc(N2CCN(Cc3nc(-c4ccc(N5CCC[C@@H](C)C5)nc4)no3)CC2)cc1 ZINC000049409660 557104685 /nfs/dbraw/zinc/10/46/85/557104685.db2.gz CSZAXZDVTAGQMM-LJQANCHMSA-N 0 0 448.571 3.699 50 10 IHCARN Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000010965375 557176037 /nfs/dbraw/zinc/17/60/37/557176037.db2.gz HOZOYTXTFOTLIM-UHFFFAOYSA-N 0 0 434.481 3.953 50 10 IHCARN CCOc1ccc(C(=O)Nc2cc(OC)ccc2N2CCOCC2)cc1Br ZINC000009526232 557190354 /nfs/dbraw/zinc/19/03/54/557190354.db2.gz SQDFZUQAMXIRSL-UHFFFAOYSA-N 0 0 435.318 3.945 50 10 IHCARN O=C1/C(=C2\c3ccccc3N(Cc3ccccc3)C2=O)SC(=S)N1C[C@H]1CCCO1 ZINC000025581007 557216245 /nfs/dbraw/zinc/21/62/45/557216245.db2.gz JIIXTURJMAEMBN-DVSFIDLUSA-N 0 0 436.558 3.984 50 10 IHCARN CCCCCOc1ccccc1/C=C1/SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O ZINC000026503257 557242843 /nfs/dbraw/zinc/24/28/43/557242843.db2.gz YIVPXVQEAHDHSK-YSKWHIJTSA-N 0 0 425.597 3.644 50 10 IHCARN CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000026532116 557243194 /nfs/dbraw/zinc/24/31/94/557243194.db2.gz UYFCZDSUPGOAJS-ZAKVZCPOSA-N 0 0 442.610 3.788 50 10 IHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]3[C@@H](C(C)=O)N21 ZINC000101480053 557287737 /nfs/dbraw/zinc/28/77/37/557287737.db2.gz LYWNPVXGAPZUCK-CIAFKFPVSA-N 0 0 436.895 3.636 50 10 IHCARN CCCOCCNC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc21 ZINC000023334069 557347926 /nfs/dbraw/zinc/34/79/26/557347926.db2.gz FDIUJUQJDOZNLD-UHFFFAOYSA-N 0 0 448.567 3.726 50 10 IHCARN O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNCCC1CC[NH+](Cc2ccccc2)CC1 ZINC000102710972 557366870 /nfs/dbraw/zinc/36/68/70/557366870.db2.gz XZRZRLRQIVPOIR-OQKWZONESA-N 0 0 432.524 3.886 50 10 IHCARN Cc1ccc2nc(N3CCC(C)CC3)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000102823896 557394037 /nfs/dbraw/zinc/39/40/37/557394037.db2.gz VWRNGGVAYQMGKD-GZTJUZNOSA-N 0 0 442.610 3.849 50 10 IHCARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)NC4CC4)[C@@H]3C2)cc1 ZINC000104916716 557465112 /nfs/dbraw/zinc/46/51/12/557465112.db2.gz XPCJTMLFAXPWMR-IRLDBZIGSA-N 0 0 445.485 3.860 50 10 IHCARN COc1ccc(N2CCN(c3ccc(-c4nc(-c5ccc(C)cc5)no4)nn3)CC2)cc1 ZINC000046913629 557513314 /nfs/dbraw/zinc/51/33/14/557513314.db2.gz LMWRAPOHYUEYTE-UHFFFAOYSA-N 0 0 428.496 3.837 50 10 IHCARN C[C@@H](C(=O)NCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1)n1ccc2ccccc2c1=O ZINC000225748602 557772477 /nfs/dbraw/zinc/77/24/77/557772477.db2.gz IMLNRSRKJZSHMC-KSZLIROESA-N 0 0 437.515 3.632 50 10 IHCARN COc1cccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(OC)c3)C2=O)c1 ZINC000001190973 568736497 /nfs/dbraw/zinc/73/64/97/568736497.db2.gz GLVOMFOLOXGDJZ-LDADJPATSA-N 0 0 428.535 3.934 50 10 IHCARN O=C(COc1ccc(Cl)cc1Cl)NN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000001272573 568775781 /nfs/dbraw/zinc/77/57/81/568775781.db2.gz LKHSLIYQOLTPND-NTUHNPAUSA-N 0 0 429.306 3.898 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)c(OC)c1 ZINC000001298584 568778803 /nfs/dbraw/zinc/77/88/03/568778803.db2.gz MHDMJISNSIOPLD-SXGWCWSVSA-N 0 0 434.926 3.903 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c(OC)c1 ZINC000001297402 568778833 /nfs/dbraw/zinc/77/88/33/568778833.db2.gz SNYJDMXCEAJYSP-SXGWCWSVSA-N 0 0 434.926 3.903 50 10 IHCARN COc1ccc2ccc(O)c(CN3c4ccccc4CC[C@@H]3C(=O)N3CCN(C)CC3)c2c1 ZINC000083881685 568784290 /nfs/dbraw/zinc/78/42/90/568784290.db2.gz KRXCQNZGLDKOGL-RUZDIDTESA-N 0 0 445.563 3.649 50 10 IHCARN COc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3ccc(C)cc3)C4)CC2)cc1 ZINC000015779456 568825008 /nfs/dbraw/zinc/82/50/08/568825008.db2.gz HDQYIVBYNQTMOE-UHFFFAOYSA-N 0 0 429.568 3.679 50 10 IHCARN CN(C)c1ccc(CN2CCc3nc(N4CCN(c5ccccc5F)CC4)ncc3C2)cc1 ZINC000015779683 568825046 /nfs/dbraw/zinc/82/50/46/568825046.db2.gz LMAJSMXBLUEGIL-UHFFFAOYSA-N 0 0 446.574 3.567 50 10 IHCARN Cn1c2ccc(/C=C3\C(=O)N(c4ccc(Cl)cc4)N=C3C(F)(F)F)cc2n(C)c1=O ZINC000016363867 568879425 /nfs/dbraw/zinc/87/94/25/568879425.db2.gz UGFLGJJAJMJENO-ZROIWOOFSA-N 0 0 434.805 3.879 50 10 IHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]3[C@H](C(C)=O)N21 ZINC000245255854 568913791 /nfs/dbraw/zinc/91/37/91/568913791.db2.gz LYWNPVXGAPZUCK-MBDNFAEBSA-N 0 0 436.895 3.636 50 10 IHCARN C[C@@H]1CN(C2=NC(=O)/C(=C3\c4ccccc4N(Cc4ccccc4)C3=O)S2)C[C@H](C)O1 ZINC000027026655 568939415 /nfs/dbraw/zinc/93/94/15/568939415.db2.gz DAONFJIDIBOAHM-SKRHAUIRSA-N 0 0 433.533 3.683 50 10 IHCARN CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c2c1=O ZINC000065230213 569118235 /nfs/dbraw/zinc/11/82/35/569118235.db2.gz ORSTWQVQACDURF-UHFFFAOYSA-N 0 0 425.554 3.752 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3cn4ccnc(-c5ccc(F)cc5)c4n3)CC2)cc1 ZINC000065274488 569128472 /nfs/dbraw/zinc/12/84/72/569128472.db2.gz CAQHLTDNRKQKPE-UHFFFAOYSA-N 0 0 431.471 3.506 50 10 IHCARN COc1cccc([C@H]2CC(c3ccc(Cl)cc3)=NC3(CCN(C(C)=O)CC3)N2)c1O ZINC000065298185 569131973 /nfs/dbraw/zinc/13/19/73/569131973.db2.gz AQYQGGDNGMUQAQ-HXUWFJFHSA-N 0 0 427.932 3.917 50 10 biogenic IHCARN COc1ccc(N2CCN(C(=O)Cc3csc(Nc4ccc(F)cc4)n3)CC2)cc1 ZINC000016850161 569164610 /nfs/dbraw/zinc/16/46/10/569164610.db2.gz PGIUDACJOKBDQP-UHFFFAOYSA-N 0 0 426.517 3.926 50 10 IHCARN Cc1cc2nc3sc(=Cc4ccc(N(C)C)c(Br)c4)c(=O)n3c2cc1C ZINC000252677522 569210527 /nfs/dbraw/zinc/21/05/27/569210527.db2.gz ZAAOVUBZCFVUMT-UHFFFAOYSA-N 0 0 428.355 3.902 50 10 IHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(Oc3ccccc3F)nc12 ZINC000002407190 569300259 /nfs/dbraw/zinc/30/02/59/569300259.db2.gz GVSOMIMGIOPZDJ-GDNBJRDFSA-N 0 0 427.482 3.765 50 10 IHCARN CCOc1ccc(-c2ccc(/C=C3\C(=N)N4N=C(C)SC4=NC3=O)o2)c([N+](=O)[O-])c1 ZINC000020238663 569357569 /nfs/dbraw/zinc/35/75/69/569357569.db2.gz VXIMLKOYASBCRO-VYUZCOAASA-N 0 0 425.426 3.893 50 10 IHCARN CCC1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)C2=N)S1 ZINC000020238681 569357577 /nfs/dbraw/zinc/35/75/77/569357577.db2.gz VGWRLRNQUPWNNV-NYQGWRSHSA-N 0 0 425.426 3.893 50 10 IHCARN CN(C)C(=O)c1cc2c(s1)CC[C@@H](C(=O)NCc1ccc(N3CCCCC3)cc1)C2 ZINC000096398244 569399594 /nfs/dbraw/zinc/39/95/94/569399594.db2.gz QQPVPCQRKISVGI-GOSISDBHSA-N 0 0 425.598 3.862 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3nc(-c4ccccc4)n(-c4ccccc4)n3)CC2)cc1 ZINC000002645799 569414105 /nfs/dbraw/zinc/41/41/05/569414105.db2.gz GPZZSFOUOBIENF-UHFFFAOYSA-N 0 0 439.519 3.905 50 10 IHCARN COc1ccc(N2CCN(C(=O)[C@@H]3CCn4c(C(=O)c5ccccc5)ccc43)CC2)cc1 ZINC000057476766 569435784 /nfs/dbraw/zinc/43/57/84/569435784.db2.gz NNVLBYTWEIVLJJ-JOCHJYFZSA-N 0 0 429.520 3.564 50 10 IHCARN COc1ccc(-c2csc3c2[nH]c(N2CCN(c4ccc(OC)cc4)CC2)nc3=O)cc1 ZINC000067245896 569465971 /nfs/dbraw/zinc/46/59/71/569465971.db2.gz QHMKRCDBKTVICJ-UHFFFAOYSA-N 0 0 448.548 3.995 50 10 IHCARN COc1ccc(N2CCN(c3nccn4nc(-c5ccc(OC)c(OC)c5)cc34)CC2)cc1 ZINC000067285346 569466841 /nfs/dbraw/zinc/46/68/41/569466841.db2.gz WAYZBKDBYLCGIH-UHFFFAOYSA-N 0 0 445.523 3.749 50 10 IHCARN CC(C)CNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O ZINC000008769523 569475033 /nfs/dbraw/zinc/47/50/33/569475033.db2.gz OWFGBJQAKZVSFG-YBEGLDIGSA-N 0 0 440.550 3.757 50 10 IHCARN O=C(Cc1csc(-c2ccsc2)n1)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000040150317 569493140 /nfs/dbraw/zinc/49/31/40/569493140.db2.gz HCSPOEFXZRGJEB-UHFFFAOYSA-N 0 0 431.558 3.831 50 10 IHCARN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@H](C(=O)NCCC(C)C)[C@@H]3C2)cc1 ZINC000245330614 569504045 /nfs/dbraw/zinc/50/40/45/569504045.db2.gz ZHYLKMQGKGTYQQ-ZCYQVOJMSA-N 0 0 437.584 3.734 50 10 IHCARN CC1CCC(NC(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)CC1 ZINC000009125286 569504590 /nfs/dbraw/zinc/50/45/90/569504590.db2.gz GZPTXSDIAGKUOI-UHFFFAOYSA-N 0 0 439.895 3.967 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c(C)n1-c1ccccn1 ZINC000009221442 569512614 /nfs/dbraw/zinc/51/26/14/569512614.db2.gz QEPMDSSZKMKCSN-SANMLTNESA-N 0 0 442.519 3.628 50 10 IHCARN CCOCCc1nnc(NC(=O)C(=O)c2cc(C)n(-c3ccccc3Cl)c2C)s1 ZINC000009252060 569515951 /nfs/dbraw/zinc/51/59/51/569515951.db2.gz YVHJLQWJVHYJHH-UHFFFAOYSA-N 0 0 432.933 3.999 50 10 IHCARN CC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)C[C@H]1c1ccccc1O ZINC000009262846 569517087 /nfs/dbraw/zinc/51/70/87/569517087.db2.gz CYUUDPSJNIHQPF-QFIPXVFZSA-N 0 0 435.505 3.891 50 10 IHCARN C[C@@H](C(=O)N1CCCC[C@H]1CCO)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000009348076 569524378 /nfs/dbraw/zinc/52/43/78/569524378.db2.gz XJGTUTNVJKYEDJ-POQLDSTKSA-N 0 0 430.595 3.596 50 10 IHCARN CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2ccccc2)[C@H](c2ccccc2O)C1 ZINC000009418920 569532505 /nfs/dbraw/zinc/53/25/05/569532505.db2.gz UTEPDQTXASCJSN-NRFANRHFSA-N 0 0 435.505 3.755 50 10 IHCARN Cc1cc(C(=O)CSc2nnnn2C[C@@H]2CCCO2)c(C)n1-c1ccc(C)c(F)c1 ZINC000009478152 569539307 /nfs/dbraw/zinc/53/93/07/569539307.db2.gz DXUZVXZIULQAIH-KRWDZBQOSA-N 0 0 429.521 3.682 50 10 IHCARN COc1ccc(-n2c(C)cc(CNS(=O)(=O)c3cc(OC)ccc3OC)c2C)cc1 ZINC000009527513 569544660 /nfs/dbraw/zinc/54/46/60/569544660.db2.gz WZANTTDOCPQRJD-UHFFFAOYSA-N 0 0 430.526 3.598 50 10 IHCARN Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2C=C2SC(=S)NC2=O)cc1 ZINC000009762242 569566416 /nfs/dbraw/zinc/56/64/16/569566416.db2.gz FZNLCSJLMDSMQO-DHDCSXOGSA-N 0 0 425.940 3.905 50 10 IHCARN CCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCCCC2)SC1=S ZINC000001240439 132240768 /nfs/dbraw/zinc/24/07/68/132240768.db2.gz VEYTZQTXENTIMW-SSZFMOIBSA-N 0 0 428.583 3.604 50 10 IHCARN Cc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1 ZINC000001306768 132241351 /nfs/dbraw/zinc/24/13/51/132241351.db2.gz SYIYTOAUDWAAPY-BOPFTXTBSA-N 0 0 442.610 3.850 50 10 IHCARN Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000008400514 132281417 /nfs/dbraw/zinc/28/14/17/132281417.db2.gz RHYKGLMVOCFBCM-FYJGNVAPSA-N 0 0 430.533 3.937 50 10 IHCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1CC(=O)N(c2cccc3ccccc32)C1 ZINC000009322967 132313742 /nfs/dbraw/zinc/31/37/42/132313742.db2.gz DTGLVAFRYIJZFR-JOCHJYFZSA-N 0 0 443.547 3.688 50 10 IHCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4csc(C)n4)ccc3C)CC2)cc1 ZINC000013358116 132346433 /nfs/dbraw/zinc/34/64/33/132346433.db2.gz CTQFELWRPVMACK-UHFFFAOYSA-N 0 0 443.594 3.946 50 10 IHCARN O=C(/C=C/c1cnn(-c2ccccc2)c1)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 ZINC000014135526 132356348 /nfs/dbraw/zinc/35/63/48/132356348.db2.gz SNPNRABOQFEVNJ-XIQMRYHBSA-N 0 0 442.519 3.692 50 10 IHCARN CC(C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCC[C@@H](C)C2)SC1=S ZINC000002665866 519664834 /nfs/dbraw/zinc/66/48/34/519664834.db2.gz LFGAVCDYUODWAP-VQCBNXJZSA-N 0 0 428.583 3.540 50 10 IHCARN COC(=O)CCNC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccc(N(C)C)cc1 ZINC000021891898 523095198 /nfs/dbraw/zinc/09/51/98/523095198.db2.gz TXCUWHAVFQPEDJ-DEOSSOPVSA-N 0 0 432.524 3.721 50 10 IHCARN COc1ccc(N2CCN(C(=O)Cn3ccc4cc(Br)ccc43)CC2)cc1 ZINC000020724611 524414522 /nfs/dbraw/zinc/41/45/22/524414522.db2.gz UERNROSATIPJSM-UHFFFAOYSA-N 0 0 428.330 3.761 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3csc(-c4ccc(OC)c(OC)c4)n3)CC2)cc1 ZINC000012563628 524421585 /nfs/dbraw/zinc/42/15/85/524421585.db2.gz SYHKRGWBYIXDCR-UHFFFAOYSA-N 0 0 439.537 3.798 50 10 IHCARN COc1ccc(N2CCOCC2)c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 ZINC000021124643 524441501 /nfs/dbraw/zinc/44/15/01/524441501.db2.gz AALKOOKRHINYOL-UHFFFAOYSA-N 0 0 440.500 3.683 50 10 IHCARN COc1ccc2c(c1)C=C[C@H]1[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N21 ZINC000015996202 525511854 /nfs/dbraw/zinc/51/18/54/525511854.db2.gz KTWZKNQVFJGNCP-MYGLTJDJSA-N 0 0 436.552 3.828 50 10 IHCARN Cc1cc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc32)c(C)n1-c1ccc(C)c(C)c1 ZINC000012645294 526213211 /nfs/dbraw/zinc/21/32/11/526213211.db2.gz MMNHXAPLWVJWIT-UHFFFAOYSA-N 0 0 443.503 3.998 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(F)cc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000018219556 527128085 /nfs/dbraw/zinc/12/80/85/527128085.db2.gz MUKPFLNQXJJISD-PCCBWWKXSA-N 0 0 441.414 3.521 50 10 IHCARN COc1ccc(N2CCN(c3ncc4c(n3)C[C@H](c3ccccc3F)CC4=O)CC2)cc1 ZINC000010156587 536701678 /nfs/dbraw/zinc/70/16/78/536701678.db2.gz JQKGEHBXCLIHJG-KRWDZBQOSA-N 0 0 432.499 3.864 50 10 IHCARN O=C1/C(=C/c2ccc(I)o2)SC(=S)N1Cc1cccnc1 ZINC000001167763 555664988 /nfs/dbraw/zinc/66/49/88/555664988.db2.gz HLTXHMXWZIASCY-WDZFZDKYSA-N 0 0 428.276 3.681 50 10 IHCARN CC[C@H]1CCCCN1C(=O)CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000001186216 555674376 /nfs/dbraw/zinc/67/43/76/555674376.db2.gz NNJMSRMWUXTICH-BRYHAGSVSA-N 0 0 432.567 3.798 50 10 IHCARN COC(=O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)SC1=S ZINC000001213332 555683093 /nfs/dbraw/zinc/68/30/93/555683093.db2.gz UGKOVWNHAHBMNM-WQRHYEAKSA-N 0 0 429.519 3.648 50 10 IHCARN CN1C(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)C(=O)N(C)C1=S ZINC000002801661 555824810 /nfs/dbraw/zinc/82/48/10/555824810.db2.gz NXFWOLUBFWZUMY-UHFFFAOYSA-N 0 0 440.264 3.760 50 10 IHCARN CSc1nnc2c(n1)O[C@@H](c1ccc(O)c(O)c1)Nc1ccc(Br)cc1-2 ZINC000002978178 555870531 /nfs/dbraw/zinc/87/05/31/555870531.db2.gz HBXRCTRSVQNEOL-HNNXBMFYSA-N 0 0 433.287 3.937 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(C)on3)C2=O)cc1OC ZINC000002986294 555874052 /nfs/dbraw/zinc/87/40/52/555874052.db2.gz JYDHQNFGZOIISP-WJDWOHSUSA-N 0 0 447.538 3.620 50 10 IHCARN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000004468366 555995726 /nfs/dbraw/zinc/99/57/26/555995726.db2.gz ZCVYTPPVONWIIH-LPYMAVHISA-N 0 0 444.491 3.640 50 10 IHCARN CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C1=O ZINC000006378722 556085918 /nfs/dbraw/zinc/08/59/18/556085918.db2.gz VIGXOWKLVBJXMY-RQZCQDPDSA-N 0 0 429.454 3.602 50 10 IHCARN CCCN1C(=O)/C(=C\c2c(OC)cc(OC)cc2OC)C(=O)N(c2ccccc2)C1=S ZINC000008396137 556163241 /nfs/dbraw/zinc/16/32/41/556163241.db2.gz MNJBHQOTFKSCDD-NBVRZTHBSA-N 0 0 440.521 3.666 50 10 IHCARN CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2cccs2)[C@@H](c2ccccc2O)C1 ZINC000009060533 556243867 /nfs/dbraw/zinc/24/38/67/556243867.db2.gz YKDXXBFHCNNCMC-GOSISDBHSA-N 0 0 441.534 3.817 50 10 IHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(Oc3ccc(F)cc3)nc12 ZINC000013768579 556304234 /nfs/dbraw/zinc/30/42/34/556304234.db2.gz XRUGZQXTEUHDDK-GDNBJRDFSA-N 0 0 427.482 3.765 50 10 IHCARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(-n2c(C)ccc2C)cc1 ZINC000014696820 556432741 /nfs/dbraw/zinc/43/27/41/556432741.db2.gz NGLIARZEBYMVFO-UHFFFAOYSA-N 0 0 427.526 3.605 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OC(=O)c1ccco1 ZINC000013424013 556505475 /nfs/dbraw/zinc/50/54/75/556505475.db2.gz KSCZKRMLVFGVTB-JVVDOCDTSA-N 0 0 445.518 3.888 50 10 IHCARN COc1ccc(C=C2SC(=S)NC2=O)cc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000016225621 556592332 /nfs/dbraw/zinc/59/23/32/556592332.db2.gz XOMSLXCPMVIGKY-DHDCSXOGSA-N 0 0 441.939 3.605 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000018180064 556685750 /nfs/dbraw/zinc/68/57/50/556685750.db2.gz TYOWENJNRJXUCB-ACRUOGEOSA-N 0 0 441.414 3.521 50 10 IHCARN CCOC(=O)C1=C(COCCN=[N+]=[N-])NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000019228818 556717730 /nfs/dbraw/zinc/71/77/30/556717730.db2.gz ORRUHLWSVNVRGO-KRWDZBQOSA-N 0 0 434.880 3.618 50 10 in-vitro IHCARN O=C(Nc1cc2c(cc1Cl)NC(=O)CO2)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000058081475 556757171 /nfs/dbraw/zinc/75/71/71/556757171.db2.gz XIECCAGDRHFVJI-CQSZACIVSA-N 0 0 431.876 3.590 50 10 IHCARN CCOC(=O)N1CCN([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000020192773 556996650 /nfs/dbraw/zinc/99/66/50/556996650.db2.gz JVDRQVFPTSFIAT-HXUWFJFHSA-N 0 0 426.904 3.852 50 10 IHCARN N=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000020356236 557010569 /nfs/dbraw/zinc/01/05/69/557010569.db2.gz MNFRRMMZXLFWLV-JXTMRIRHSA-N 0 0 436.453 3.527 50 10 IHCARN COC(=O)C[C@H](c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O)C1CCCCC1 ZINC000409413899 557109715 /nfs/dbraw/zinc/10/97/15/557109715.db2.gz MBLZTNICEWRBDK-SFHVURJKSA-N 0 0 429.513 3.743 50 10 IHCARN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000002986855 557134890 /nfs/dbraw/zinc/13/48/90/557134890.db2.gz CTQGBDNDCOCOMY-UHFFFAOYSA-N 0 0 447.856 3.590 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@H]1C(=O)N(c3cccc(F)c3)C(=O)[C@@H]12 ZINC000169682886 557210237 /nfs/dbraw/zinc/21/02/37/557210237.db2.gz ROOZMGFMZVXKTF-HBMCJLEFSA-N 0 0 441.414 3.521 50 10 IHCARN COc1ccc(OC[C@@H](O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)cc1 ZINC000604404544 557247478 /nfs/dbraw/zinc/24/74/78/557247478.db2.gz DIHGLTSVRIVBGL-INIZCTEOSA-N 0 0 427.456 3.661 50 10 biogenic IHCARN O=C1C(=CNNc2ccc([N+](=O)[O-])cc2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000100273110 557256278 /nfs/dbraw/zinc/25/62/78/557256278.db2.gz CNGXQLJPLVRPSF-FMIVXFBMSA-N 0 0 448.386 3.970 50 10 IHCARN COC(=O)CC1=NN(c2ccc(OC(F)(F)F)cc2)C(=O)C1=C(C)NCc1ccccc1 ZINC000100431622 557261050 /nfs/dbraw/zinc/26/10/50/557261050.db2.gz QZAOCPNJIIUKJI-ZHZULCJRSA-N 0 0 447.413 3.915 50 10 IHCARN CCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000027530535 557263812 /nfs/dbraw/zinc/26/38/12/557263812.db2.gz CZUNGPWWZAFEMV-GZTJUZNOSA-N 0 0 443.506 3.833 50 10 IHCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC ZINC000027530607 557264135 /nfs/dbraw/zinc/26/41/35/557264135.db2.gz ZAWUSNWLCGWFLW-RQZCQDPDSA-N 0 0 432.498 3.683 50 10 IHCARN Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000101099878 557283178 /nfs/dbraw/zinc/28/31/78/557283178.db2.gz LLQLPNKAGQWUKU-BDTNDASRSA-N 0 0 437.451 3.690 50 10 IHCARN CCCCc1ccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccccc32)cc1 ZINC000048988523 557293329 /nfs/dbraw/zinc/29/33/29/557293329.db2.gz OLFOPVYRHNMCNM-UHFFFAOYSA-N 0 0 426.538 3.655 50 10 IHCARN O=S(=O)(c1cccs1)N1CCN(Cc2cc3oc4ccccc4c3cc2O)CC1 ZINC000023486379 557363799 /nfs/dbraw/zinc/36/37/99/557363799.db2.gz XGFNOTOUXNZMEQ-UHFFFAOYSA-N 0 0 428.535 3.860 50 10 IHCARN COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)c1O ZINC000102732752 557371712 /nfs/dbraw/zinc/37/17/12/557371712.db2.gz SYPBHEQVTDEXFB-TUNNFDKTSA-N 0 0 434.423 3.591 50 10 IHCARN CCn1c2ccccc2c2cc(NC=C3C(=O)N([C@@H]4CCS(=O)(=O)C4)N=C3C)ccc21 ZINC000103516637 557438123 /nfs/dbraw/zinc/43/81/23/557438123.db2.gz RJVDGUIVUNJRCZ-VJOZSWGJSA-N 0 0 436.537 3.515 50 10 IHCARN CN1C(=O)C(=C2C=C(/C=C/c3ccc(N4CCOCC4)cc3)CC(C)(C)C2)C(=O)N(C)C1=O ZINC000685944706 557839224 /nfs/dbraw/zinc/83/92/24/557839224.db2.gz SRXPWICOGOLBIM-AATRIKPKSA-N 0 0 449.551 3.630 50 10 IHCARN COc1cc(C(=O)N(Cc2ccc(N(C)C)cc2)C[C@@H]2CCCO2)cc(OC)c1OC ZINC000006747942 562948333 /nfs/dbraw/zinc/94/83/33/562948333.db2.gz XENKIVHDLRQVQF-FQEVSTJZSA-N 0 0 428.529 3.600 50 10 IHCARN CCOCCc1nnc(NC(=O)C(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)s1 ZINC000008587737 562950478 /nfs/dbraw/zinc/95/04/78/562950478.db2.gz BQVFUXLYQOLKQR-UHFFFAOYSA-N 0 0 432.933 3.999 50 10 IHCARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1ccccc1 ZINC000013110858 562984474 /nfs/dbraw/zinc/98/44/74/562984474.db2.gz IUSRZFWIEYPCNK-ALBAOUQLSA-N 0 0 433.464 3.993 50 10 IHCARN CCCCOc1ccc(C(=O)NC2=N[C@@H](c3ccc(Br)cc3)CC(=O)N2)cc1 ZINC000015679123 568805327 /nfs/dbraw/zinc/80/53/27/568805327.db2.gz QITGSNFWELVYQO-GOSISDBHSA-N 0 0 444.329 3.975 50 10 IHCARN COc1ccc(N2CCN(CCNC(=O)c3cc4ccc5ccc(C)nc5c4[nH]3)CC2)cc1 ZINC000085577747 568825312 /nfs/dbraw/zinc/82/53/12/568825312.db2.gz YTKUMPCZGIAYOG-UHFFFAOYSA-N 0 0 443.551 3.585 50 10 IHCARN O=C1C(Cl)=C(Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)N1Cc1ccccc1 ZINC000006161574 568848918 /nfs/dbraw/zinc/84/89/18/568848918.db2.gz INZOANIPBSXGPJ-UHFFFAOYSA-N 0 0 442.858 3.893 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3[nH]nc(-c4ccccc4)c3Br)CC2)cc1 ZINC000065095170 569103460 /nfs/dbraw/zinc/10/34/60/569103460.db2.gz CQFQHFPMOGLTLW-UHFFFAOYSA-N 0 0 441.329 3.810 50 10 IHCARN CCOC(=O)c1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccccc32)cc1 ZINC000065096225 569104114 /nfs/dbraw/zinc/10/41/14/569104114.db2.gz MMQTZIPHGYOLGS-UHFFFAOYSA-N 0 0 440.521 3.643 50 10 IHCARN COc1ccc(N2CCN(Cc3nc(-c4ccc(N5CCCCCC5)nc4)no3)CC2)cc1 ZINC000065216266 569116970 /nfs/dbraw/zinc/11/69/70/569116970.db2.gz ZJXCRGGOOZMLCI-UHFFFAOYSA-N 0 0 448.571 3.843 50 10 IHCARN CCCOc1c(Br)cc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OCC ZINC000008958803 569174582 /nfs/dbraw/zinc/17/45/82/569174582.db2.gz XYZORCGYPRLZTG-ZROIWOOFSA-N 0 0 427.320 3.743 50 10 IHCARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000020236866 569357487 /nfs/dbraw/zinc/35/74/87/569357487.db2.gz MYPRNEZIRFGJRF-FIBLLSQRSA-N 0 0 434.408 3.633 50 10 IHCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C)no4)sc3C)CC2)cc1 ZINC000096323493 569395394 /nfs/dbraw/zinc/39/53/94/569395394.db2.gz XYNMCIBTHBLQLD-UHFFFAOYSA-N 0 0 433.555 3.539 50 10 IHCARN COc1ccc(N2CCN(c3nc(C(=O)NCc4cc(F)ccc4F)cs3)CC2)cc1 ZINC000096386294 569398408 /nfs/dbraw/zinc/39/84/08/569398408.db2.gz ICLQNRDEVZCFRU-UHFFFAOYSA-N 0 0 444.507 3.687 50 10 IHCARN CC(=O)Nc1ccc(C2=N/C(=C/c3ccc(N(C)C)c(Br)c3)C(=O)O2)cc1 ZINC000002807226 569422743 /nfs/dbraw/zinc/42/27/43/569422743.db2.gz XTIBDXXTXMCLGQ-GZTJUZNOSA-N 0 0 428.286 3.818 50 10 IHCARN CCNc1nc2nnc(SCC(=O)Nc3ccc([C@H](C)CC)cc3)n2c(NCC)n1 ZINC000003221444 569442047 /nfs/dbraw/zinc/44/20/47/569442047.db2.gz PIGTWKJUJUVDSS-CYBMUJFWSA-N 0 0 428.566 3.627 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c(C)n1-c1ccc2c(c1)CCC2 ZINC000008720645 569471630 /nfs/dbraw/zinc/47/16/30/569471630.db2.gz UYXNCEVJBCYSAZ-VWLOTQADSA-N 0 0 431.492 3.826 50 10 IHCARN CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(N(C)C)cc2)NC(=S)N1 ZINC000008843894 569478521 /nfs/dbraw/zinc/47/85/21/569478521.db2.gz WXIFIHGGCKQQJB-SFHVURJKSA-N 0 0 445.386 3.947 50 10 IHCARN CCOc1ccccc1C(=O)N(Cc1ccc(N(CC)CC)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000008846227 569479006 /nfs/dbraw/zinc/47/90/06/569479006.db2.gz UPTJUZUYDLDHLV-OAQYLSRUSA-N 0 0 444.597 3.761 50 10 IHCARN O=C1NC(=S)N(CCC2=CCCCC2)C(=O)C1=CNN1CCCC[C@H]1c1cccnc1 ZINC000008974882 569492947 /nfs/dbraw/zinc/49/29/47/569492947.db2.gz BPYSPHOCVLMALG-IZBXUMLASA-N 0 0 439.585 3.971 50 10 IHCARN COc1ccc(S(=O)(=O)NCc2ccc(-n3c(C)ccc3C)cc2)cc1NC(C)=O ZINC000040158370 569494534 /nfs/dbraw/zinc/49/45/34/569494534.db2.gz WDUPQDXFIZKCOC-UHFFFAOYSA-N 0 0 427.526 3.540 50 10 IHCARN COc1ccc(N2CCN(C(=O)Cn3ccc4c3cccc4Br)CC2)cc1 ZINC000040287381 569498182 /nfs/dbraw/zinc/49/81/82/569498182.db2.gz JBRFABQXHTVNRJ-UHFFFAOYSA-N 0 0 428.330 3.761 50 10 IHCARN COCC(=O)N(CC(C)C)C[C@H]1C[N@H+](Cc2ccccc2O)C[C@H]1c1cccc(OC)c1 ZINC000245330352 569504078 /nfs/dbraw/zinc/50/40/78/569504078.db2.gz XTFDACXCSJXCCZ-VWNXMTODSA-N 0 0 440.584 3.747 50 10 IHCARN COc1cccc(C=C2SC(=S)NC2=O)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000009144549 569507314 /nfs/dbraw/zinc/50/73/14/569507314.db2.gz QXXMTLMMPXRJJU-VGOFMYFVSA-N 0 0 433.423 3.793 50 10 IHCARN CN1C(=O)C(=Cc2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N(C)C1=O ZINC000009234515 569514005 /nfs/dbraw/zinc/51/40/05/569514005.db2.gz RYPDEISJKOVDIJ-UHFFFAOYSA-N 0 0 449.341 3.840 50 10 IHCARN COC(=O)CC1=NN(c2ccc(OC(F)(F)F)cc2)C(=O)C1=C(C)NCc1ccccc1 ZINC000009356358 569525478 /nfs/dbraw/zinc/52/54/78/569525478.db2.gz QZAOCPNJIIUKJI-XSFVSMFZSA-N 0 0 447.413 3.915 50 10 IHCARN O=C(COC(=O)COc1ccccc1)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000009402817 569529421 /nfs/dbraw/zinc/52/94/21/569529421.db2.gz KALGMRTUEMXTGW-UHFFFAOYSA-N 0 0 449.846 3.676 50 10 IHCARN COc1cccc(OCCn2cccc2/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)c1 ZINC000009425557 569533188 /nfs/dbraw/zinc/53/31/88/569533188.db2.gz NHHLTINABFGWPJ-BIWIXZEJSA-N 0 0 437.525 3.851 50 10 IHCARN CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1 ZINC000009764064 569566707 /nfs/dbraw/zinc/56/67/07/569566707.db2.gz DLRZLVYGUABPCZ-SFHVURJKSA-N 0 0 429.318 3.782 50 10 IHCARN CCN(CC)c1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000009932440 569573651 /nfs/dbraw/zinc/57/36/51/569573651.db2.gz BOKIJCXXGFBCHO-UHFFFAOYSA-N 0 0 443.613 3.980 50 10 IHCARN Cc1cc(C(=O)Cn2cnc3sc4c(c3c2=O)CCC4)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009958471 569574924 /nfs/dbraw/zinc/57/49/24/569574924.db2.gz GRJXLPPPMYCXLY-UHFFFAOYSA-N 0 0 447.516 3.966 50 10 IHCARN Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000010188434 569578853 /nfs/dbraw/zinc/57/88/53/569578853.db2.gz MUXLYIIHUGHJMV-VWLOTQADSA-N 0 0 442.563 3.920 50 10 IHCARN CCOC(=O)N1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3ccccc3O)=NN12 ZINC000010214480 569579159 /nfs/dbraw/zinc/57/91/59/569579159.db2.gz GVPHXMSEFHZOQV-LJQANCHMSA-N 0 0 437.496 3.893 50 10 IHCARN CCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCC(C)CC2)SC1=S ZINC000001308227 132241337 /nfs/dbraw/zinc/24/13/37/132241337.db2.gz ACENZBYPRKPCPK-ATVHPVEESA-N 0 0 442.610 3.850 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3ccc(C[S@](=O)c4cccc(C)c4)o3)CC2)cc1 ZINC000008589152 132283473 /nfs/dbraw/zinc/28/34/73/132283473.db2.gz BHLZILOJSSGNLM-WJOKGBTCSA-N 0 0 438.549 3.867 50 10 IHCARN CC(C)Cc1nnc(C(=O)Nc2cccc(C(=O)NCc3ccc(N(C)C)cc3)c2)s1 ZINC000033022937 519466663 /nfs/dbraw/zinc/46/66/63/519466663.db2.gz UOSHQYFKGQUJNQ-UHFFFAOYSA-N 0 0 437.569 3.985 50 10 IHCARN CCN(CC)c1ccc(CNC(=O)[C@H]2CCc3nc(N4CCC(C)CC4)ncc3C2)cc1 ZINC000065289581 520902223 /nfs/dbraw/zinc/90/22/23/520902223.db2.gz VPADLBIDJYVZIM-NRFANRHFSA-N 0 0 435.616 3.980 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OS(C)(=O)=O ZINC000015945512 521977823 /nfs/dbraw/zinc/97/78/23/521977823.db2.gz LQVHICUMZCFQRZ-YBEGLDIGSA-N 0 0 439.511 3.579 50 10 IHCARN COc1cc(Br)cc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c1O ZINC000012607080 522026188 /nfs/dbraw/zinc/02/61/88/522026188.db2.gz CICOUDXXUDLIQE-BFUOFWGJSA-N 0 0 433.302 3.909 50 10 IHCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc(=O)n(CCOc2ccccc2)n1 ZINC000012564209 523261121 /nfs/dbraw/zinc/26/11/21/523261121.db2.gz AJTQYXSIWHIYCU-UHFFFAOYSA-N 0 0 446.551 3.585 50 10 IHCARN COC(=O)Cc1c(C)c2cc(Cl)c([O-])c(C[NH2+]CCCc3ccccc3)c2oc1=O ZINC000020622100 523362503 /nfs/dbraw/zinc/36/25/03/523362503.db2.gz ZIMJLWLLUXBDTG-UHFFFAOYSA-N 0 0 429.900 3.898 50 10 IHCARN COc1ccc(N2CCN(c3cc(SCC(=O)Nc4cccc(C)c4)ncn3)CC2)cc1 ZINC000049006782 524437290 /nfs/dbraw/zinc/43/72/90/524437290.db2.gz VYOCSMWCJJGBAS-UHFFFAOYSA-N 0 0 449.580 3.851 50 10 IHCARN COc1ccc([C@@H](CNC(=O)c2cc(C)n(-c3ccccc3)c2C)N2CCOCC2)cc1 ZINC000022444743 525185878 /nfs/dbraw/zinc/18/58/78/525185878.db2.gz RRLRBDBBZKYKMN-RUZDIDTESA-N 0 0 433.552 3.906 50 10 IHCARN C[C@@H](Oc1ccc(Br)cc1)C(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000012610059 525917621 /nfs/dbraw/zinc/91/76/21/525917621.db2.gz VYCONRBJFSIFPF-MRXNPFEDSA-N 0 0 433.346 3.712 50 10 IHCARN O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(=O)[nH]c(SCc3cccc(Cl)c3)nc2N1 ZINC000021784084 527022827 /nfs/dbraw/zinc/02/28/27/527022827.db2.gz VYYQEUBWHKPJDU-ZDUSSCGKSA-N 0 0 429.885 3.601 50 10 IHCARN CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000002374794 535424902 /nfs/dbraw/zinc/42/49/02/535424902.db2.gz ORIQDPJFRPLPSA-UQROUUEPSA-N 0 0 442.610 3.706 50 10 IHCARN CN1CCCc2cc([C@@H](CNC(=O)c3ccccc3C(F)(F)F)N3CCOCC3)ccc21 ZINC000013008315 536397660 /nfs/dbraw/zinc/39/76/60/536397660.db2.gz QTXGIPDWEWVSKO-JOCHJYFZSA-N 0 0 447.501 3.891 50 10 IHCARN COC(=O)c1c(NC(=O)C[C@@H]2Nc3cc(C)c(C)cc3NC2=O)sc2c1CCCC2 ZINC000000780860 555555061 /nfs/dbraw/zinc/55/50/61/555555061.db2.gz MMCYDJBOWKVCLZ-INIZCTEOSA-N 0 0 427.526 3.792 50 10 IHCARN COc1cccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(OC)c3)C2=O)c1 ZINC000001190975 555675755 /nfs/dbraw/zinc/67/57/55/555675755.db2.gz GLVOMFOLOXGDJZ-PDGQHHTCSA-N 0 0 428.535 3.934 50 10 IHCARN O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 ZINC000001202060 555679050 /nfs/dbraw/zinc/67/90/50/555679050.db2.gz QKAPDCGSHQNGJL-UHFFFAOYSA-N 0 0 425.268 3.626 50 10 IHCARN O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000001221265 555686039 /nfs/dbraw/zinc/68/60/39/555686039.db2.gz PRKAZLWUZGJJJU-GDNBJRDFSA-N 0 0 433.352 3.924 50 10 IHCARN O=C1/C(=C\c2ccc(OCc3ccccc3)cc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000002279252 555765035 /nfs/dbraw/zinc/76/50/35/555765035.db2.gz ATJNUJYULAQEOK-DAQNXSASSA-N 0 0 445.587 3.654 50 10 IHCARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000002961169 555867600 /nfs/dbraw/zinc/86/76/00/555867600.db2.gz CYQDVHLYZJRAGK-LDADJPATSA-N 0 0 449.575 3.992 50 10 IHCARN COc1ccccc1OCCCn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 ZINC000002993657 555875759 /nfs/dbraw/zinc/87/57/59/555875759.db2.gz KUAQIEBQPFFQJK-UHFFFAOYSA-N 0 0 447.491 3.553 50 10 IHCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)N(CCO)c3ccccc3)C2=O)cc1 ZINC000013800173 556310137 /nfs/dbraw/zinc/31/01/37/556310137.db2.gz FHTYIXDWEPAZQU-CYVLTUHYSA-N 0 0 426.563 3.612 50 10 IHCARN O=C(CSc1nnc2n1CCCCC2)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000013134797 556482978 /nfs/dbraw/zinc/48/29/78/556482978.db2.gz JYHLMZVMDLXFAU-UHFFFAOYSA-N 0 0 432.505 3.511 50 10 IHCARN COc1cccc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1 ZINC000015229592 556513009 /nfs/dbraw/zinc/51/30/09/556513009.db2.gz DLPUMJDRVBWIRT-QGOAFFKASA-N 0 0 437.546 3.899 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)NCCc1ccc(O)cc1 ZINC000013575246 556525266 /nfs/dbraw/zinc/52/52/66/556525266.db2.gz LYKLUZCSSNCZCD-BOPFTXTBSA-N 0 0 432.954 3.606 50 10 IHCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCCCC2)SC1=S ZINC000016713532 556630678 /nfs/dbraw/zinc/63/06/78/556630678.db2.gz UIMIPKJGGPFPJH-WIZMWCRPSA-N 0 0 442.610 3.993 50 10 IHCARN CCCN1c2ccccc2/C(=C2/SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)C1=O ZINC000016790592 556642735 /nfs/dbraw/zinc/64/27/35/556642735.db2.gz WAZDUFXTGWXVSZ-ZCXUNETKSA-N 0 0 437.546 3.668 50 10 IHCARN COc1ccc(OC)c(/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)c1 ZINC000013532438 556686309 /nfs/dbraw/zinc/68/63/09/556686309.db2.gz ZTYZEMFMKWXLIA-MHWRWJLKSA-N 0 0 434.926 3.903 50 10 IHCARN COc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c1OC ZINC000013712905 556715146 /nfs/dbraw/zinc/71/51/46/556715146.db2.gz XGRIZVNCYLFSGG-GDNBJRDFSA-N 0 0 434.926 3.903 50 10 IHCARN Cc1ccc(CNC(=O)C2=C3CCCN3c3cc(Br)ccc3S2(=O)=O)cc1 ZINC000067244864 556842075 /nfs/dbraw/zinc/84/20/75/556842075.db2.gz GVTLFMHCUNJAPM-UHFFFAOYSA-N 0 0 447.354 3.673 50 10 IHCARN O=C(c1ccco1)c1coc2ccc(O)c(CN3CCN(C(=O)c4ccccc4)CC3)c12 ZINC000526052339 556849572 /nfs/dbraw/zinc/84/95/72/556849572.db2.gz SRPRKSIARFRQEF-UHFFFAOYSA-N 0 0 430.460 3.920 50 10 IHCARN CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1 ZINC000011328118 557091039 /nfs/dbraw/zinc/09/10/39/557091039.db2.gz NQLLXCCAQJJDDV-UHFFFAOYSA-N 0 0 444.399 3.799 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000100542136 557264024 /nfs/dbraw/zinc/26/40/24/557264024.db2.gz TYOWENJNRJXUCB-HKBOAZHASA-N 0 0 441.414 3.521 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(F)cc1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12 ZINC000101106402 557283209 /nfs/dbraw/zinc/28/32/09/557283209.db2.gz MLXQHVURHOIKLS-PWRODBHTSA-N 0 0 447.462 3.649 50 10 IHCARN CC(C)Cc1nnc(C(=O)Nc2ccc(C(=O)NCc3ccc(N(C)C)cc3)cc2)s1 ZINC000033011342 557320940 /nfs/dbraw/zinc/32/09/40/557320940.db2.gz PAWULNURSGJUMW-UHFFFAOYSA-N 0 0 437.569 3.985 50 10 IHCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4nc(C)cs4)cs3)CC2)cc1 ZINC000033297636 557330461 /nfs/dbraw/zinc/33/04/61/557330461.db2.gz FJJUTOQBWGDXMS-UHFFFAOYSA-N 0 0 435.596 3.700 50 10 IHCARN COC(=O)CCCCCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000004283986 562943038 /nfs/dbraw/zinc/94/30/38/562943038.db2.gz OFOVPJDTOVFGRV-VBKFSLOCSA-N 0 0 439.555 3.647 50 10 IHCARN CCOC(=O)c1c(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)sc2c1CC[C@H](C)C2 ZINC000000938425 568639422 /nfs/dbraw/zinc/63/94/22/568639422.db2.gz PLCSJGVUVKLDSV-LRDDRELGSA-N 0 0 427.526 3.811 50 10 IHCARN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000100726732 568838986 /nfs/dbraw/zinc/83/89/86/568838986.db2.gz PFRSABFPMWBXNL-RBZQAINGSA-N 0 0 427.504 3.799 50 10 IHCARN O=C1c2ccccc2C(=O)C1(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000016477885 568909640 /nfs/dbraw/zinc/90/96/40/568909640.db2.gz RWCNJJDKELWFMB-UHFFFAOYSA-N 0 0 427.460 3.692 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)c4ccccc4)s3)CC2)cc1 ZINC000065085108 569102709 /nfs/dbraw/zinc/10/27/09/569102709.db2.gz CVDIOOMXXUEGEA-UHFFFAOYSA-N 0 0 442.562 3.552 50 10 IHCARN COc1ccc(N2CCN(c3nnc(-c4nc(C5CC5)no4)c4ccccc43)CC2)cc1 ZINC000065258269 569124371 /nfs/dbraw/zinc/12/43/71/569124371.db2.gz FZKHYKIFWWMOLR-UHFFFAOYSA-N 0 0 428.496 3.892 50 10 IHCARN CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=NC3(CCN(C(C)=O)CC3)N2)c1O ZINC000065298410 569132036 /nfs/dbraw/zinc/13/20/36/569132036.db2.gz JTCKNRIJAJVXKL-QFIPXVFZSA-N 0 0 437.540 3.662 50 10 biogenic IHCARN O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)c1ccc(NCC2CC2)nc1 ZINC000170617918 569146866 /nfs/dbraw/zinc/14/68/66/569146866.db2.gz ZTCFAEKIESULIA-UHFFFAOYSA-N 0 0 434.462 3.689 50 10 IHCARN CN1C(=O)/C(=C/c2c(Oc3ccc(Cl)cc3)nc3ccccn3c2=O)SC1=S ZINC000002207132 569193493 /nfs/dbraw/zinc/19/34/93/569193493.db2.gz ZXPWLQVAAQZWQR-UVTDQMKNSA-N 0 0 429.910 3.971 50 10 IHCARN Cc1cc(C)cc(OCCn2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c3ccccc32)c1 ZINC000002261003 569215677 /nfs/dbraw/zinc/21/56/77/569215677.db2.gz IZVRTHPVKPHJEB-UHFFFAOYSA-N 0 0 431.492 3.771 50 10 IHCARN COC(=O)C[C@H](c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O)C1CCCCC1 ZINC000253402129 569264982 /nfs/dbraw/zinc/26/49/82/569264982.db2.gz GBCARXPPOFSYSO-SFHVURJKSA-N 0 0 429.513 3.743 50 10 biogenic IHCARN Cc1cc(C(=O)OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)c(C)n1-c1ccccc1C ZINC000013075321 569309209 /nfs/dbraw/zinc/30/92/09/569309209.db2.gz IXQRYBVCOUGMBC-UHFFFAOYSA-N 0 0 433.508 3.900 50 10 IHCARN COc1ccc(N2CCN(Cc3cccnc3S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000079501816 569331531 /nfs/dbraw/zinc/33/15/31/569331531.db2.gz NYQOYNPSEYTKLG-UHFFFAOYSA-N 0 0 437.565 3.554 50 10 IHCARN COc1cc(/C=C2\C(=O)N=C3SN=C(SCC(C)C)N3C2=N)cc(OC)c1OC ZINC000020114766 569334898 /nfs/dbraw/zinc/33/48/98/569334898.db2.gz LNDUGFYBDGGWOW-JEBRHCKLSA-N 0 0 434.543 3.678 50 10 IHCARN CCN1C(=O)/C(=C/c2cc(OC)ccc2OC)C(=O)N(c2ccc(Cl)cc2)C1=S ZINC000096580696 569401663 /nfs/dbraw/zinc/40/16/63/569401663.db2.gz KQMZNVVELVKGNF-ATVHPVEESA-N 0 0 430.913 3.921 50 10 IHCARN CCN1C(=O)c2cc(OC)cc(OC)c2[C@@]2(NN=C(c3cccc4ccccc43)S2)C1=O ZINC000670421197 569424155 /nfs/dbraw/zinc/42/41/55/569424155.db2.gz PYIFUHQBCKRQBP-DEOSSOPVSA-N 0 0 447.516 3.710 50 10 IHCARN CCCCC1(C)OC(=O)C(=Cc2ccc(OC)c(I)c2)C(=O)O1 ZINC000002970530 569433416 /nfs/dbraw/zinc/43/34/16/569433416.db2.gz AIAHMLRLAOIZFB-UHFFFAOYSA-N 0 0 430.238 3.690 50 10 IHCARN CC(C)CNC(=O)CCn1c2ccccc2c2c1[C@H]1N(C)c3ccccc3C(=O)N1CC2 ZINC000217881198 569454456 /nfs/dbraw/zinc/45/44/56/569454456.db2.gz SZBHFTQBTMHWMW-VWLOTQADSA-N 0 0 430.552 3.951 50 10 biogenic IHCARN Cc1ccc(OCCOc2ccc(Cl)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000004196120 569460846 /nfs/dbraw/zinc/46/08/46/569460846.db2.gz BMYAJNFDQPEDKD-UHFFFAOYSA-N 0 0 428.872 3.540 50 10 IHCARN CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1ncc(-c2ccccc2)n1C ZINC000008719221 569471362 /nfs/dbraw/zinc/47/13/62/569471362.db2.gz NLQQCSOPHYWHFN-UHFFFAOYSA-N 0 0 428.945 3.930 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC ZINC000008819357 569477073 /nfs/dbraw/zinc/47/70/73/569477073.db2.gz QMDCTAVUODKHIF-WQRHYEAKSA-N 0 0 428.535 3.852 50 10 IHCARN CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(N(C)C)cc2)NC(=S)N1 ZINC000008843895 569478554 /nfs/dbraw/zinc/47/85/54/569478554.db2.gz WXIFIHGGCKQQJB-GOSISDBHSA-N 0 0 445.386 3.947 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000008898312 569484005 /nfs/dbraw/zinc/48/40/05/569484005.db2.gz PYTDLJSDTDRRML-RUZDIDTESA-N 0 0 447.466 3.646 50 10 IHCARN CCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000008913990 569485427 /nfs/dbraw/zinc/48/54/27/569485427.db2.gz UYFCZDSUPGOAJS-DSWHRGLISA-N 0 0 442.610 3.788 50 10 IHCARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)NC4CC4)[C@H]3C2)cc1 ZINC000245281362 569502175 /nfs/dbraw/zinc/50/21/75/569502175.db2.gz XPCJTMLFAXPWMR-IFMALSPDSA-N 0 0 445.485 3.860 50 10 IHCARN CC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)C[C@@H]1c1ccccc1O ZINC000009262849 569517108 /nfs/dbraw/zinc/51/71/08/569517108.db2.gz CYUUDPSJNIHQPF-JOCHJYFZSA-N 0 0 435.505 3.891 50 10 IHCARN CC(C)N(C(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)C(C)C ZINC000009403423 569529484 /nfs/dbraw/zinc/52/94/84/569529484.db2.gz WZDRTVZNRYJAKS-UHFFFAOYSA-N 0 0 427.884 3.918 50 10 IHCARN Cc1cc(C(=O)CSc2nnnn2C[C@H]2CCCO2)c(C)n1-c1ccc(Cl)cc1 ZINC000009416490 569532326 /nfs/dbraw/zinc/53/23/26/569532326.db2.gz CVTIGSCAXDQSIC-QGZVFWFLSA-N 0 0 431.949 3.888 50 10 IHCARN O=C1/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCO4)SC(=S)N1c1cccc(F)c1 ZINC000009419177 569532504 /nfs/dbraw/zinc/53/25/04/569532504.db2.gz VENMWPDFRBKWJT-UBKPWBPPSA-N 0 0 426.450 3.802 50 10 IHCARN CCOc1c(Br)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1Br ZINC000009763016 569566558 /nfs/dbraw/zinc/56/65/58/569566558.db2.gz QRSKWWMDHJRLOR-IZZDOVSWSA-N 0 0 448.136 3.717 50 10 IHCARN CCN1C(=O)/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)c2ccccc21 ZINC000096234502 193939856 /nfs/dbraw/zinc/93/98/56/193939856.db2.gz SEUJVOYLLUZFFO-MAGMUUGSSA-N 0 0 429.520 3.844 50 10 IHCARN CCN(CC)c1ncnc2sc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c(C)c21 ZINC000002925906 132259093 /nfs/dbraw/zinc/25/90/93/132259093.db2.gz TWGDLJAVYBMCOQ-UHFFFAOYSA-N 0 0 439.585 3.817 50 10 IHCARN COc1ccc(N2CCN(C(=O)CN3CCC[C@@H]3c3nc4ccccc4s3)CC2)cc1 ZINC000009635586 132324207 /nfs/dbraw/zinc/32/42/07/132324207.db2.gz VLISOBUOPIKOTN-OAQYLSRUSA-N 0 0 436.581 3.791 50 10 IHCARN COc1ccc(N2CCN(C(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)CC2)cc1 ZINC000009672529 132325136 /nfs/dbraw/zinc/32/51/36/132325136.db2.gz TWHJIBQCJLFDNC-UHFFFAOYSA-N 0 0 449.580 3.594 50 10 IHCARN CC1=NN(c2ccc(C(=O)OC(C)C)cc2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1 ZINC000013286141 132346300 /nfs/dbraw/zinc/34/63/00/132346300.db2.gz XWTPDMCOFIDURW-KQWNVCNZSA-N 0 0 433.508 3.895 50 10 IHCARN O=C(CN1CCN(c2ccc(OCc3ccccc3)cc2)CC1)Nc1cccc2nonc21 ZINC000013324558 132346504 /nfs/dbraw/zinc/34/65/04/132346504.db2.gz KWMUMWXKJRGUAY-UHFFFAOYSA-N 0 0 443.507 3.563 50 10 IHCARN CCCCOc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1 ZINC000020604013 520870216 /nfs/dbraw/zinc/87/02/16/520870216.db2.gz LHJZZZDIXOXPGT-DEOSSOPVSA-N 0 0 425.573 3.735 50 10 IHCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C(=N)N21 ZINC000020206525 521630988 /nfs/dbraw/zinc/63/09/88/521630988.db2.gz GDJCLWZKAXQHDO-HJDDMPKESA-N 0 0 448.913 3.611 50 10 IHCARN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)c1C ZINC000041108131 522974199 /nfs/dbraw/zinc/97/41/99/522974199.db2.gz FACNGVRSSZQUPT-KURFGLPPSA-N 0 0 438.469 3.650 50 10 IHCARN COc1ccc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccc(O)cc3)c2C)cc1 ZINC000002645206 523315341 /nfs/dbraw/zinc/31/53/41/523315341.db2.gz QYHMQDSGPSQYRR-UHFFFAOYSA-N 0 0 435.509 3.759 50 10 IHCARN COc1ccc(N2CCN(C(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)CC2)cc1 ZINC000012564274 524412696 /nfs/dbraw/zinc/41/26/96/524412696.db2.gz YDMWWGCDQNCMJY-IBGZPJMESA-N 0 0 431.945 3.500 50 10 IHCARN CN1C(=O)C(=Cc2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N(C)C1=S ZINC000000660707 555526749 /nfs/dbraw/zinc/52/67/49/555526749.db2.gz FWYSLXUGIBQWNG-UHFFFAOYSA-N 0 0 445.338 3.627 50 10 IHCARN O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(c2ccc(O)cc2)C1=O ZINC000000970616 555591563 /nfs/dbraw/zinc/59/15/63/555591563.db2.gz FQPYQOBZEIXFES-YPKPFQOOSA-N 0 0 433.308 3.883 50 10 IHCARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(N(C)C)c(Br)c2)C1=O ZINC000000981157 555593622 /nfs/dbraw/zinc/59/36/22/555593622.db2.gz PBHGTRGHOYQHND-ADVUTCEVSA-N 0 0 427.320 3.503 50 10 IHCARN COC(=O)c1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)SC2=S)cc1 ZINC000001153973 555657798 /nfs/dbraw/zinc/65/77/98/555657798.db2.gz QYQCSCQPHGPTHW-BOPFTXTBSA-N 0 0 445.518 3.905 50 10 IHCARN CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)C1=O ZINC000006378719 556085895 /nfs/dbraw/zinc/08/58/95/556085895.db2.gz XTGFJFFDDPHDJB-XDHOZWIPSA-N 0 0 427.526 3.760 50 10 IHCARN CCc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3cccc(OC)c3)SC2=S)s1 ZINC000002700843 556122438 /nfs/dbraw/zinc/12/24/38/556122438.db2.gz JRUNDJJHSYKQCX-KAMYIIQDSA-N 0 0 448.595 3.729 50 10 IHCARN CC(C)N1C(=O)C(=CNc2ccc(Br)cc2)C(=O)N(Cc2ccco2)C1=O ZINC000008431296 556170823 /nfs/dbraw/zinc/17/08/23/556170823.db2.gz YIASLUYGCCUMHI-YBEGLDIGSA-N 0 0 432.274 3.737 50 10 IHCARN COC(=O)C1=C(C(=O)OC)SC(=C2c3cccc(OC)c3NC(C)(C)C2=S)S1 ZINC000009233253 556262016 /nfs/dbraw/zinc/26/20/16/556262016.db2.gz RVNWXANVPCSBKX-UHFFFAOYSA-N 0 0 437.564 3.975 50 10 IHCARN CSc1nnc2c(n1)O[C@@H](c1cc(O)c(O)c(Br)c1)Nc1ccccc1-2 ZINC000009601779 556302656 /nfs/dbraw/zinc/30/26/56/556302656.db2.gz CKYNJISPMXAAQM-HNNXBMFYSA-N 0 0 433.287 3.937 50 10 IHCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000013800393 556310184 /nfs/dbraw/zinc/31/01/84/556310184.db2.gz NPVGCQCYBCAXJL-ZDLGFXPLSA-N 0 0 426.519 3.954 50 10 IHCARN Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000010013020 556322454 /nfs/dbraw/zinc/32/24/54/556322454.db2.gz GKQBBPHECURYJQ-XMMPIXPASA-N 0 0 449.576 3.907 50 10 IHCARN COc1cc(C=C2SC(=S)NC2=O)ccc1OCCOCCOc1ccccc1C ZINC000013942286 556339385 /nfs/dbraw/zinc/33/93/85/556339385.db2.gz JILILTLLZAKMOL-XSFVSMFZSA-N 0 0 445.562 3.967 50 10 IHCARN Cc1cc(C(=O)COc2ccc(F)c(Cl)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000032797484 556364148 /nfs/dbraw/zinc/36/41/48/556364148.db2.gz IMKDJVZKJVIBCI-UHFFFAOYSA-N 0 0 436.892 3.796 50 10 IHCARN Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1 ZINC000014253378 556409837 /nfs/dbraw/zinc/40/98/37/556409837.db2.gz IUTBNPVNYMGSTC-UHFFFAOYSA-N 0 0 438.477 3.875 50 10 IHCARN Cc1ccc(C)n1-c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1 ZINC000029769607 556482244 /nfs/dbraw/zinc/48/22/44/556482244.db2.gz ARPMCPPCNSMVNK-UHFFFAOYSA-N 0 0 439.537 3.837 50 10 IHCARN COc1ccc(C2=NN(c3ccc(OC)cc3)C(=O)C2=C(C)NCc2cccnc2)cc1 ZINC000013179436 556498660 /nfs/dbraw/zinc/49/86/60/556498660.db2.gz UPBNQYXGMKKASC-QJOMJCCJSA-N 0 0 428.492 3.914 50 10 IHCARN Cc1ccccc1[C@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 ZINC000013303245 556501965 /nfs/dbraw/zinc/50/19/65/556501965.db2.gz GYDHLGWHEOWFJH-BHIFYINESA-N 0 0 443.499 3.818 50 10 IHCARN C[C@H](C(=O)N1CCCC[C@H]1CCO)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000013573641 556523987 /nfs/dbraw/zinc/52/39/87/556523987.db2.gz XJGTUTNVJKYEDJ-WXTGTKJXSA-N 0 0 430.595 3.596 50 10 IHCARN COc1ccc(N2CC(=O)N(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)C2=O)c(OC)c1 ZINC000015412795 556525430 /nfs/dbraw/zinc/52/54/30/556525430.db2.gz XQBAACWOKKTCER-VWLOTQADSA-N 0 0 445.519 3.891 50 10 IHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)CC2)cc1 ZINC000015584312 556535911 /nfs/dbraw/zinc/53/59/11/556535911.db2.gz MRYQWAUCQVZQBD-UHFFFAOYSA-N 0 0 434.867 3.878 50 10 IHCARN O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000013647580 556544505 /nfs/dbraw/zinc/54/45/05/556544505.db2.gz ONMFXYFMCMAAMF-LWLPBDFMSA-N 0 0 439.967 3.988 50 10 IHCARN COc1cc(C=C2SC(=S)NC2=O)cc(I)c1OC(C)C ZINC000016116125 556584199 /nfs/dbraw/zinc/58/41/99/556584199.db2.gz KJRBXBFEFSBECO-IZZDOVSWSA-N 0 0 435.308 3.576 50 10 IHCARN COc1ccc(N2CCN(C(=O)CC3CCN(C(=O)c4ccc(C)cc4)CC3)CC2)cc1 ZINC000032974182 556596253 /nfs/dbraw/zinc/59/62/53/556596253.db2.gz CMANWDMTAAHIGC-UHFFFAOYSA-N 0 0 435.568 3.595 50 10 IHCARN O=C(NC1CC[NH+](Cc2c(O)ccc(C(=O)c3ccccc3)c2[O-])CC1)c1ccccc1 ZINC000032932631 556675845 /nfs/dbraw/zinc/67/58/45/556675845.db2.gz ZVDWVGHQHDPJCW-UHFFFAOYSA-N 0 0 430.504 3.723 50 10 IHCARN Cc1cc2c(n1-c1cccc(C(F)(F)F)c1)CCC[C@H]2NC(=O)CN1CSCC1=O ZINC000058434174 556788161 /nfs/dbraw/zinc/78/81/61/556788161.db2.gz QPOXOYCHEIONTD-QGZVFWFLSA-N 0 0 437.487 3.831 50 10 IHCARN Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]23)c1 ZINC000018249422 557254033 /nfs/dbraw/zinc/25/40/33/557254033.db2.gz XFERLAHJCNXKPM-FKBYEOEOSA-N 0 0 443.499 3.818 50 10 IHCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC ZINC000027530596 557264140 /nfs/dbraw/zinc/26/41/40/557264140.db2.gz CYGHEIQIQMKXMT-WOJGMQOQSA-N 0 0 428.535 3.852 50 10 IHCARN CN(C)c1ccc([C@@H]2NN(Cc3ccccc3)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]23)cc1 ZINC000101938749 557297066 /nfs/dbraw/zinc/29/70/66/557297066.db2.gz GMHYZXHTYPNJHQ-TZRRMPRUSA-N 0 0 432.568 3.500 50 10 IHCARN CC[C@@H](COC)NC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc21 ZINC000023335616 557348291 /nfs/dbraw/zinc/34/82/91/557348291.db2.gz GIFRAPGCHZAXLB-IBGZPJMESA-N 0 0 448.567 3.725 50 10 IHCARN COc1ccc(N2CCN(c3cc(C(=O)NCCOC(C)C)c4ccccc4n3)CC2)cc1 ZINC000023334518 557349321 /nfs/dbraw/zinc/34/93/21/557349321.db2.gz GEYFYEGHSKQLJW-UHFFFAOYSA-N 0 0 448.567 3.725 50 10 IHCARN COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c(OC)c1 ZINC000033545993 557410606 /nfs/dbraw/zinc/41/06/06/557410606.db2.gz SNYJDMXCEAJYSP-CXUHLZMHSA-N 0 0 434.926 3.903 50 10 IHCARN COc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1 ZINC000001237746 562921044 /nfs/dbraw/zinc/92/10/44/562921044.db2.gz VOKQEBSIXZZIFQ-WQRHYEAKSA-N 0 0 442.518 3.654 50 10 IHCARN Cc1ccc2occ(CC(=O)N(Cc3ccc(N(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)c2c1 ZINC000008611975 562958826 /nfs/dbraw/zinc/95/88/26/562958826.db2.gz WHCIHENAIFZMKY-OAQYLSRUSA-N 0 0 440.565 3.566 50 10 IHCARN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CN3CCC(C)CC3)c2C)c1 ZINC000000948801 568643765 /nfs/dbraw/zinc/64/37/65/568643765.db2.gz GPOVIHUCJZTOCA-UHFFFAOYSA-N 0 0 426.513 3.582 50 10 IHCARN CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)cc1OC ZINC000001244511 568774770 /nfs/dbraw/zinc/77/47/70/568774770.db2.gz QPZBHGHOYPMUPN-PDGQHHTCSA-N 0 0 428.535 3.949 50 10 IHCARN CC(C)(C)NC(=O)CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S ZINC000001248307 568774864 /nfs/dbraw/zinc/77/48/64/568774864.db2.gz FCZWNHVFYHNWEZ-RAXLEYEMSA-N 0 0 427.389 3.955 50 10 IHCARN CCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3C)C2=O)SC1=S ZINC000016805523 568793189 /nfs/dbraw/zinc/79/31/89/568793189.db2.gz BSCISNMRURPAFA-HNENSFHCSA-N 0 0 437.546 3.572 50 10 IHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)N21 ZINC000248254066 568919105 /nfs/dbraw/zinc/91/91/05/568919105.db2.gz KCGUUCAKPQAXQF-KAOXLYBCSA-N 0 0 444.531 3.696 50 10 IHCARN Cc1cc(-c2ccc(C)c(S(=O)(=O)CCC(=O)NCc3ccc(N(C)C)cc3)c2)on1 ZINC000064866383 568974491 /nfs/dbraw/zinc/97/44/91/568974491.db2.gz OHPFGRMDWPVQLR-UHFFFAOYSA-N 0 0 441.553 3.505 50 10 IHCARN CC(=O)N1CCC(n2c(C)nc(C(=O)NCc3ccc(N4CCCCC4)cc3)c2C)CC1 ZINC000065257362 569123316 /nfs/dbraw/zinc/12/33/16/569123316.db2.gz FLWHWRPNUOWFAR-UHFFFAOYSA-N 0 0 437.588 3.604 50 10 IHCARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccs2)N2CCc3ccccc32)cc1 ZINC000016915004 569165971 /nfs/dbraw/zinc/16/59/71/569165971.db2.gz RCODAYGBQVDTFF-OAQYLSRUSA-N 0 0 427.595 3.896 50 10 IHCARN CC1=NN(c2ccccc2)[C@@H](N)[C@@H]1N=Nc1cc(Cl)c(S(=O)(=O)[O-])cc1Cl ZINC000252604175 569194282 /nfs/dbraw/zinc/19/42/82/569194282.db2.gz FXSIKMDMTKXWOP-HZPDHXFCSA-N 0 0 428.301 3.873 50 10 IHCARN CC1=NN(c2ccccc2)[C@H](N)[C@@H]1N=Nc1cc(Cl)c(S(=O)(=O)[O-])cc1Cl ZINC000252604173 569194310 /nfs/dbraw/zinc/19/43/10/569194310.db2.gz FXSIKMDMTKXWOP-CVEARBPZSA-N 0 0 428.301 3.873 50 10 IHCARN CCCN(CCC)c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CC)C1=O ZINC000002418374 569301640 /nfs/dbraw/zinc/30/16/40/569301640.db2.gz RMSZZYKOLIAPAX-VBKFSLOCSA-N 0 0 430.599 3.850 50 10 IHCARN Cc1ccc(-c2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)o2)cc1Cl ZINC000020205720 569355923 /nfs/dbraw/zinc/35/59/23/569355923.db2.gz VKIFJJUBLJNSNP-ULUISBJDSA-N 0 0 448.913 3.530 50 10 IHCARN COc1ccc(/C=C2/SC(=S)N(C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000670416556 569404844 /nfs/dbraw/zinc/40/48/44/569404844.db2.gz FDWUIOBWCOKBEZ-CXUHLZMHSA-N 0 0 430.463 3.654 50 10 IHCARN Cc1cc(C(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(C)n1-c1ccc(C)c(C)c1 ZINC000003379126 569448762 /nfs/dbraw/zinc/44/87/62/569448762.db2.gz AGCMOPGJYSRVBJ-UHFFFAOYSA-N 0 0 438.484 3.859 50 10 IHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N21 ZINC000009282612 569518685 /nfs/dbraw/zinc/51/86/85/569518685.db2.gz KTWZKNQVFJGNCP-CLAROIROSA-N 0 0 436.552 3.828 50 10 IHCARN C[C@@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000009429789 569533777 /nfs/dbraw/zinc/53/37/77/569533777.db2.gz SWSFZLVFJKSMFE-CYUIRQCWSA-N 0 0 446.981 3.994 50 10 IHCARN CCOC(=O)c1sc(NC(=O)CSc2ncc(-c3ccc(OC)cc3)n2C)nc1C ZINC000009572342 569547754 /nfs/dbraw/zinc/54/77/54/569547754.db2.gz RZNZOHRYQKHTOX-UHFFFAOYSA-N 0 0 446.554 3.768 50 10 IHCARN Cc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000009846170 569570987 /nfs/dbraw/zinc/57/09/87/569570987.db2.gz WUESEWPZBFOPKB-XKZIYDEJSA-N 0 0 444.491 3.640 50 10 IHCARN CCOC(=O)N1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3ccc(O)cc3)=NN12 ZINC000010214589 569579171 /nfs/dbraw/zinc/57/91/71/569579171.db2.gz MVLQSVHEPGQTFJ-HXUWFJFHSA-N 0 0 437.496 3.893 50 10 IHCARN COc1ccc(N2CCN(C(=O)CSc3ncnc4sc(C)c(C)c43)CC2)cc1 ZINC000000928938 132234487 /nfs/dbraw/zinc/23/44/87/132234487.db2.gz VTQZGVCAWQMWTQ-UHFFFAOYSA-N 0 0 428.583 3.758 50 10 IHCARN C[C@@H]1CCc2ccccc2N1C(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000010254372 132244157 /nfs/dbraw/zinc/24/41/57/132244157.db2.gz MUAVOJMNMGSFCN-MRXNPFEDSA-N 0 0 439.467 3.987 50 10 IHCARN CC(C)Nc1cc(N2CCN(c3ncccn3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641764 132324518 /nfs/dbraw/zinc/32/45/18/132324518.db2.gz GHZUBBBXQHTHAM-UHFFFAOYSA-N 0 0 440.507 3.976 50 10 IHCARN CCOC(=O)[C@@H]1CCC[N@H+](Cc2c([O-])ccc3c(=O)c(-c4ccc(OC)cc4)coc32)C1 ZINC000041586623 521112841 /nfs/dbraw/zinc/11/28/41/521112841.db2.gz FROVUJTXBRFPKZ-QGZVFWFLSA-N 0 0 437.492 3.949 50 10 IHCARN CCCN(C(=O)CSc1ncc(-c2ccccc2)n1CC(C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000012506605 521419856 /nfs/dbraw/zinc/41/98/56/521419856.db2.gz SFYVZMCHGXZYMV-LJQANCHMSA-N 0 0 449.642 3.724 50 10 IHCARN COc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)ccc1OS(C)(=O)=O ZINC000015012065 521954527 /nfs/dbraw/zinc/95/45/27/521954527.db2.gz UWXBLZKNZNGQTI-LFIBNONCSA-N 0 0 427.569 3.568 50 10 IHCARN COc1cc(OC)c(-n2cccc2/C=C2\C(=N)N3N=C(C)SC3=NC2=O)cc1Cl ZINC000032964056 522785724 /nfs/dbraw/zinc/78/57/24/522785724.db2.gz GDWRVOQZLYSDCT-CIYHPGGOSA-N 0 0 429.889 3.787 50 10 IHCARN COc1ccc(C)cc1NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000035224255 523825615 /nfs/dbraw/zinc/82/56/15/523825615.db2.gz NYFCGFNRMVSUPP-UHFFFAOYSA-N 0 0 429.428 3.575 50 10 IHCARN CN1CCc2cc([C@@H](CNC(=O)c3ccc(C(F)(F)F)cc3)N3CCOCC3)ccc21 ZINC000022733298 523998550 /nfs/dbraw/zinc/99/85/50/523998550.db2.gz UOXVNCNGWVODJQ-OAQYLSRUSA-N 0 0 433.474 3.501 50 10 IHCARN COc1ccc(N2CCN(C(=O)C3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1 ZINC000024601764 524409234 /nfs/dbraw/zinc/40/92/34/524409234.db2.gz CDHSLAQCWGYERC-UHFFFAOYSA-N 0 0 448.489 3.674 50 10 IHCARN Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccccc1)OC21C(=O)c2ccccc2C1=O ZINC000018122489 525221209 /nfs/dbraw/zinc/22/12/09/525221209.db2.gz GGLJFYXFKKPCRV-FDFHNCONSA-N 0 0 437.451 3.690 50 10 IHCARN O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2cc3oc4ccccc4c3cc2O)CC1 ZINC000012848063 526558518 /nfs/dbraw/zinc/55/85/18/526558518.db2.gz MPQJHKUIXUWMPO-RUZDIDTESA-N 0 0 444.487 3.776 50 10 IHCARN O=C(NCc1ccc(N2CCCCC2)cc1)c1cn(-c2ccc(NC(=O)C3CC3)cn2)cn1 ZINC000033312512 526682329 /nfs/dbraw/zinc/68/23/29/526682329.db2.gz MZRWVGAIHAJMDI-UHFFFAOYSA-N 0 0 444.539 3.536 50 10 IHCARN N=C1/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N=C2SC(c3ccco3)=NN21 ZINC000020210698 526838236 /nfs/dbraw/zinc/83/82/36/526838236.db2.gz GFWDMHPQIMONBC-JXTMRIRHSA-N 0 0 432.421 3.646 50 10 IHCARN O=C(NC1CCCCC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc21 ZINC000035480154 527513644 /nfs/dbraw/zinc/51/36/44/527513644.db2.gz OICVRBZMRSPQJN-UHFFFAOYSA-N 0 0 443.525 3.621 50 10 IHCARN COc1ccc(N2CCN(C(=O)COc3ccc(Br)cc3Cl)CC2)cc1 ZINC000000640142 536682339 /nfs/dbraw/zinc/68/23/39/536682339.db2.gz SSDODGWVOJJWGC-UHFFFAOYSA-N 0 0 439.737 3.839 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)cc1 ZINC000009477577 536690152 /nfs/dbraw/zinc/69/01/52/536690152.db2.gz LIBUFOKTGSAKQL-UHFFFAOYSA-N 0 0 439.519 3.905 50 10 IHCARN O=C(NN1C(=O)/C(=C/c2cccc(O)c2)SC1=S)c1ccccc1Br ZINC000001207711 555680887 /nfs/dbraw/zinc/68/08/87/555680887.db2.gz XNBUBXFECAQASJ-ZROIWOOFSA-N 0 0 435.324 3.701 50 10 IHCARN Cc1cc(NC(=O)CN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)no1 ZINC000001218122 555684858 /nfs/dbraw/zinc/68/48/58/555684858.db2.gz YSECNKYHLMUMQB-GHXNOFRVSA-N 0 0 438.328 3.585 50 10 IHCARN O=C1N=C(N2CCCCC2)S/C1=C/c1ccccc1OS(=O)(=O)c1ccccc1 ZINC000002312688 555767957 /nfs/dbraw/zinc/76/79/57/555767957.db2.gz NVWWJUVPIJTAHD-XDJHFCHBSA-N 0 0 428.535 3.911 50 10 IHCARN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1ccc(C)cn1 ZINC000008815817 556217071 /nfs/dbraw/zinc/21/70/71/556217071.db2.gz IWIYIILQHJNZRJ-CIAFOILYSA-N 0 0 443.507 3.637 50 10 IHCARN Cc1ccc(OCC(=O)NC(=S)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 ZINC000008986437 556238381 /nfs/dbraw/zinc/23/83/81/556238381.db2.gz HWVIFKGNTPWZSP-UHFFFAOYSA-N 0 0 430.485 3.662 50 10 IHCARN COc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)ccc1OS(C)(=O)=O ZINC000009310415 556278821 /nfs/dbraw/zinc/27/88/21/556278821.db2.gz XVYRKOLPVAURJT-CXUHLZMHSA-N 0 0 439.511 3.579 50 10 IHCARN CCCN(CCC)c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CC)C1=O ZINC000013749597 556298735 /nfs/dbraw/zinc/29/87/35/556298735.db2.gz IOWVOEOTHGAIDJ-SSZFMOIBSA-N 0 0 430.599 3.850 50 10 IHCARN CCCCCOc1ccc(/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000013799674 556310084 /nfs/dbraw/zinc/31/00/84/556310084.db2.gz YXXCNNOVFOFECN-UHVIJJLKSA-N 0 0 425.597 3.644 50 10 IHCARN COc1ccc(N2CCN(C(=O)CSc3nc4ccccc4n3C(F)F)CC2)cc1 ZINC000032850473 556431756 /nfs/dbraw/zinc/43/17/56/556431756.db2.gz BCQNMXSZULNBRD-UHFFFAOYSA-N 0 0 432.496 3.881 50 10 IHCARN CCNc1nc(-c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)cs1 ZINC000013039860 556445717 /nfs/dbraw/zinc/44/57/17/556445717.db2.gz HIEKEHKGPLEEMX-UHFFFAOYSA-N 0 0 446.598 3.670 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)N1CCCC[C@@H]1CCO ZINC000013573988 556524411 /nfs/dbraw/zinc/52/44/11/556524411.db2.gz GWEWAQGVYLCCIX-UDLNKVAWSA-N 0 0 439.002 3.695 50 10 IHCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S ZINC000016728907 556631092 /nfs/dbraw/zinc/63/10/92/556631092.db2.gz STYQLCBBXVVHAK-YYTPVVGHSA-N 0 0 440.550 3.899 50 10 IHCARN O=C(c1cn(C[C@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2)N1CCc2ccccc21 ZINC000017192398 556672634 /nfs/dbraw/zinc/67/26/34/556672634.db2.gz GWAIYYPWRAMFPT-HXUWFJFHSA-N 0 0 440.503 3.521 50 10 IHCARN CC(NCCCn1ccnc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000018091192 556683527 /nfs/dbraw/zinc/68/35/27/556683527.db2.gz UIDOGKACTUAUDT-NTCAYCPXSA-N 0 0 434.447 3.712 50 10 IHCARN CN(C)c1ccc([C@H]2N[C@@H](c3ccc(N(C)C)cc3)[C@H]([N+](=O)[O-])C(C)(C)[C@H]2[N+](=O)[O-])cc1 ZINC000033929629 556742394 /nfs/dbraw/zinc/74/23/94/556742394.db2.gz AZYNBZDCAGSMDT-LRSLUSHPSA-N 0 0 441.532 3.521 50 10 IHCARN COc1ccc(N2CCN(C(=O)Cn3nc(C)nc3-c3ccc4ccccc4c3)CC2)cc1 ZINC000058158534 556763487 /nfs/dbraw/zinc/76/34/87/556763487.db2.gz STDOVQDNAXGKGO-UHFFFAOYSA-N 0 0 441.535 3.764 50 10 IHCARN O=C(CCCS(=O)(=O)Cc1ccccc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000010687359 557017645 /nfs/dbraw/zinc/01/76/45/557017645.db2.gz DSTONBHZXWENEI-UHFFFAOYSA-N 0 0 447.512 3.796 50 10 IHCARN CN(C)c1ccc(CNS(=O)(=O)c2cc(Br)ccc2Br)cc1 ZINC000017333449 557060734 /nfs/dbraw/zinc/06/07/34/557060734.db2.gz WWEBNNNDKLELMY-UHFFFAOYSA-N 0 0 448.180 3.756 50 10 IHCARN COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2=CNC[C@H]2CCCO2)cc1 ZINC000100795458 557276444 /nfs/dbraw/zinc/27/64/44/557276444.db2.gz OVEDIIMBFCRFKN-SOGDLCAJSA-N 0 0 434.521 3.708 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 ZINC000101130346 557283614 /nfs/dbraw/zinc/28/36/14/557283614.db2.gz TYOWENJNRJXUCB-PWRODBHTSA-N 0 0 441.414 3.521 50 10 IHCARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000103237963 557428009 /nfs/dbraw/zinc/42/80/09/557428009.db2.gz YAENFKRHOAVLTJ-RJGXRXQPSA-N 0 0 430.460 3.842 50 10 IHCARN Cc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O ZINC000239305984 557843677 /nfs/dbraw/zinc/84/36/77/557843677.db2.gz GGLJFYXFKKPCRV-BDTNDASRSA-N 0 0 437.451 3.690 50 10 IHCARN CN1C(=O)C(=Cc2c(OCc3cnc(Cl)s3)ccc3ccccc32)C(=O)N(C)C1=O ZINC000001399108 562921705 /nfs/dbraw/zinc/92/17/05/562921705.db2.gz YFGYNPKWBYVYSW-UHFFFAOYSA-N 0 0 441.896 3.963 50 10 IHCARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2)N2CCc3ccccc32)cc1 ZINC000008608575 562957518 /nfs/dbraw/zinc/95/75/18/562957518.db2.gz JJVANCKCYXZGRJ-DEOSSOPVSA-N 0 0 439.556 3.974 50 10 IHCARN C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000008685194 562962371 /nfs/dbraw/zinc/96/23/71/562962371.db2.gz JSSAMZSLPDYSDC-FZKQIMNGSA-N 0 0 439.895 3.967 50 10 aggregator IHCARN C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000008685193 562962394 /nfs/dbraw/zinc/96/23/94/562962394.db2.gz JSSAMZSLPDYSDC-UGSOOPFHSA-N 0 0 439.895 3.967 50 10 aggregator IHCARN COc1ccc(N2CCN(C(=O)c3cnn(-c4ccc(C)cc4)c3-n3cccc3)CC2)cc1 ZINC000015681374 568806713 /nfs/dbraw/zinc/80/67/13/568806713.db2.gz FXHIECKYFMNUPN-UHFFFAOYSA-N 0 0 441.535 3.942 50 10 IHCARN Cc1nn(-c2ccccc2Cl)cc1-c1noc(C(=O)NCc2ccc(N(C)C)cc2)n1 ZINC000015729732 568813710 /nfs/dbraw/zinc/81/37/10/568813710.db2.gz YCNNPMRSMFMKSB-UHFFFAOYSA-N 0 0 436.903 3.880 50 10 IHCARN Cc1cc(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc32)c(C)n1-c1ccc2c(c1)OCO2 ZINC000016695031 568938912 /nfs/dbraw/zinc/93/89/12/568938912.db2.gz DSTKWZUCIGPJNZ-UHFFFAOYSA-N 0 0 444.443 3.704 50 10 IHCARN COc1ccc(N2CCN(C(=O)Cn3cccc3-c3nnc(-c4ccccc4)o3)CC2)cc1 ZINC000065035672 569092266 /nfs/dbraw/zinc/09/22/66/569092266.db2.gz YNQLDHMBQYDEKE-UHFFFAOYSA-N 0 0 443.507 3.563 50 10 IHCARN Cc1nn(-c2cccc(C)c2)c2nc(N(C)CC(=O)NCc3ccc(N(C)C)cc3)sc12 ZINC000065294161 569131408 /nfs/dbraw/zinc/13/14/08/569131408.db2.gz HQRKCYADCQRADT-UHFFFAOYSA-N 0 0 448.596 3.917 50 10 IHCARN CC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1cc(Cl)ccc1O)N2 ZINC000065298045 569131897 /nfs/dbraw/zinc/13/18/97/569131897.db2.gz FXOMMLNJRXQZFT-LJQANCHMSA-N 0 0 441.915 3.637 50 10 biogenic IHCARN CC1=NN(c2ccccc2)[C@@H](N)[C@H]1N=Nc1cc(Cl)c(S(=O)(=O)[O-])cc1Cl ZINC000252604176 569194315 /nfs/dbraw/zinc/19/43/15/569194315.db2.gz FXSIKMDMTKXWOP-JKSUJKDBSA-N 0 0 428.301 3.873 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@@H]12 ZINC000253570268 569208856 /nfs/dbraw/zinc/20/88/56/569208856.db2.gz NJOFSRUEBYWJCU-XUVXKRRUSA-N 0 0 449.890 3.773 50 10 IHCARN CC(=O)N1c2ccccc2C(=C2SC(Nc3ccc(Br)cc3)=NC2=O)C1=O ZINC000002299717 569269186 /nfs/dbraw/zinc/26/91/86/569269186.db2.gz HPDTZVPXBYSMPC-NXVVXOECSA-N 0 0 442.294 3.795 50 10 IHCARN CCCN(CCC)c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000002396696 569298451 /nfs/dbraw/zinc/29/84/51/569298451.db2.gz ZRLGWQRHDBFQHO-SSZFMOIBSA-N 0 0 430.599 3.931 50 10 IHCARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1ccc(OC)cc1 ZINC000020236625 569357381 /nfs/dbraw/zinc/35/73/81/569357381.db2.gz JNGRLAAWWPKFHX-GUOILJMFSA-N 0 0 447.447 3.763 50 10 IHCARN COc1cccc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccccc2)c1O ZINC000095483643 569374622 /nfs/dbraw/zinc/37/46/22/569374622.db2.gz LXPXVPZNTKCSBO-XPNTWCBSSA-N 0 0 430.460 3.760 50 10 IHCARN CN(C)c1ccc(/C=C\C(=O)N2CCCN(Cc3cn4cc(Cl)ccc4n3)CC2)cc1 ZINC000096054795 569381019 /nfs/dbraw/zinc/38/10/19/569381019.db2.gz JWGPCKYCFGAEEM-WDZFZDKYSA-N 0 0 437.975 3.801 50 10 IHCARN COC(=O)c1cc(NC2(c3ccccc3)C(=O)c3ccccc3C2=O)cc(C(=O)OC)c1 ZINC000008583990 569469175 /nfs/dbraw/zinc/46/91/75/569469175.db2.gz JFBJZHHHQVEDQA-UHFFFAOYSA-N 0 0 429.428 3.646 50 10 IHCARN CN1C(=O)C(=Cc2ccc(OCCOc3ccc(C(C)(C)C)cc3)cc2)C(=O)N(C)C1=O ZINC000008916245 569485741 /nfs/dbraw/zinc/48/57/41/569485741.db2.gz JUYNDISXUJWAPO-UHFFFAOYSA-N 0 0 436.508 3.876 50 10 IHCARN C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000040154266 569493785 /nfs/dbraw/zinc/49/37/85/569493785.db2.gz FPLFZWAMNAROHV-CYBMUJFWSA-N 0 0 436.375 3.546 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCCn1ccnc1 ZINC000009187644 569510400 /nfs/dbraw/zinc/51/04/00/569510400.db2.gz FMILKTBUGHVVCT-LGMDPLHJSA-N 0 0 449.001 3.724 50 10 IHCARN O=C(CCCN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S)NCCCn1ccnc1 ZINC000009187773 569510440 /nfs/dbraw/zinc/51/04/40/569510440.db2.gz QDKNYTZXLYEVMG-GHRIWEEISA-N 0 0 449.001 3.724 50 10 IHCARN O=C1C(=Cc2c[nH]c3ccccc23)SC(=S)N1c1cc(O)n(-c2ccccc2)c1O ZINC000009252868 569516060 /nfs/dbraw/zinc/51/60/60/569516060.db2.gz GZWFLTWADOSEAQ-PGLQMZEQSA-N 0 0 433.514 3.701 50 10 IHCARN C[C@@H](C(=O)N1CCCC[C@@H]1CCO)N1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000009429745 569533759 /nfs/dbraw/zinc/53/37/59/569533759.db2.gz ZUXZQTWEAGGDBD-ULMFOFDQSA-N 0 0 439.002 3.693 50 10 IHCARN CCOc1ccc(-n2c(C)cc(C(=O)CSc3nnnn3C[C@@H]3CCCO3)c2C)cc1 ZINC000009603520 569551798 /nfs/dbraw/zinc/55/17/98/569551798.db2.gz YTPFEIFXZUBAMO-IBGZPJMESA-N 0 0 441.557 3.633 50 10 IHCARN C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)C1 ZINC000009631201 569553788 /nfs/dbraw/zinc/55/37/88/569553788.db2.gz VZBBGUAWKPESDE-ZIAGYGMSSA-N 0 0 439.895 3.777 50 10 IHCARN CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)n1 ZINC000009636310 569554759 /nfs/dbraw/zinc/55/47/59/569554759.db2.gz WQJAHFBZNVMAKC-UHFFFAOYSA-N 0 0 425.510 3.834 50 10 IHCARN CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(N(C)C)cc2)NC(=O)N1 ZINC000009764065 569566714 /nfs/dbraw/zinc/56/67/14/569566714.db2.gz DLRZLVYGUABPCZ-GOSISDBHSA-N 0 0 429.318 3.782 50 10 IHCARN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2F)N2CCc3ccccc32)cc1 ZINC000010188427 569578831 /nfs/dbraw/zinc/57/88/31/569578831.db2.gz SOUXEMRCOAZEKO-DEOSSOPVSA-N 0 0 446.526 3.750 50 10 IHCARN O=C(c1ccccc1)c1cc(Cl)ccc1NC(=S)N1CCN(c2ncccn2)CC1 ZINC000008994667 132300247 /nfs/dbraw/zinc/30/02/47/132300247.db2.gz ONFQFZXMZIYZBD-UHFFFAOYSA-N 0 0 437.956 3.880 50 10 IHCARN CCc1ccccc1N1C(=O)/C(=C\c2cc(C)n(-c3cc[nH+]cc3)c2C)C(=O)[N-]C1=S ZINC000009311625 132313454 /nfs/dbraw/zinc/31/34/54/132313454.db2.gz QVCVZSDKDOTMRP-ZHZULCJRSA-N 0 0 430.533 3.883 50 10 IHCARN CCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000013645209 132352385 /nfs/dbraw/zinc/35/23/85/132352385.db2.gz UYFCZDSUPGOAJS-VCOITCSOSA-N 0 0 442.610 3.788 50 10 IHCARN CCN(CC)c1ccc(CNC(=O)[C@@H]2CCc3nc(N4CCC(C)CC4)ncc3C2)cc1 ZINC000065289580 520900706 /nfs/dbraw/zinc/90/07/06/520900706.db2.gz VPADLBIDJYVZIM-OAQYLSRUSA-N 0 0 435.616 3.980 50 10 IHCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)Cn3cnc4cc(F)ccc4c3=O)c2C)cc1 ZINC000016543872 521935057 /nfs/dbraw/zinc/93/50/57/521935057.db2.gz IUBZEDHCOKXGGG-UHFFFAOYSA-N 0 0 433.439 3.613 50 10 IHCARN COc1cc(N2CCCC2)c(OC)cc1/C=C1\NC(=O)N(Cc2ccccc2F)C1=O ZINC000033333221 522629506 /nfs/dbraw/zinc/62/95/06/522629506.db2.gz JSMYELXSSHMOQH-WQRHYEAKSA-N 0 0 425.460 3.536 50 10 IHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)CC2)cc1 ZINC000015728377 524431951 /nfs/dbraw/zinc/43/19/51/524431951.db2.gz FIEALODJFCXTLP-UHFFFAOYSA-N 0 0 439.581 3.956 50 10 IHCARN Cc1ccccc1OCC1=NN2C(=NC(=O)/C(=C/c3coc4ccccc4c3=O)C2=N)S1 ZINC000020332227 525280848 /nfs/dbraw/zinc/28/08/48/525280848.db2.gz SVLCURXSJQVWTI-YCCRBMFLSA-N 0 0 444.472 3.800 50 10 IHCARN CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)N1CCCCC1 ZINC000016626151 526054021 /nfs/dbraw/zinc/05/40/21/526054021.db2.gz SNBASRLRBPMBBT-UHFFFAOYSA-N 0 0 434.539 3.564 50 10 IHCARN O=C(/C=C/c1ccc(F)cc1)OCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000009633150 555585371 /nfs/dbraw/zinc/58/53/71/555585371.db2.gz MOTXJNZTGTVBQS-KPKJPENVSA-N 0 0 429.403 3.796 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3CCCC3)C2=O)cc1OC ZINC000001161510 555662036 /nfs/dbraw/zinc/66/20/36/555662036.db2.gz PZXKOBAPRGCBEJ-AQTBWJFISA-N 0 0 434.583 3.744 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N1CCCCC1 ZINC000001217515 555684545 /nfs/dbraw/zinc/68/45/45/555684545.db2.gz ZMHURMKAZFXCEP-UVTDQMKNSA-N 0 0 425.373 3.663 50 10 IHCARN O=C(NN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)c1ccccc1O ZINC000001230863 555686509 /nfs/dbraw/zinc/68/65/09/555686509.db2.gz ULQPRWZBFWFYRN-ZROIWOOFSA-N 0 0 435.324 3.701 50 10 IHCARN CCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccc(C)cn3c2=O)SC1=S ZINC000001237073 555687184 /nfs/dbraw/zinc/68/71/84/555687184.db2.gz HPRQIZHEECOFGC-YBEGLDIGSA-N 0 0 440.550 3.819 50 10 IHCARN COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nccs3)C2=O)cc1 ZINC000001746233 555712181 /nfs/dbraw/zinc/71/21/81/555712181.db2.gz NFWVPRRYFFDYKK-KAMYIIQDSA-N 0 0 447.563 3.550 50 10 IHCARN CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000002878278 555853319 /nfs/dbraw/zinc/85/33/19/555853319.db2.gz XVHVTKYAZIYJFX-UHFFFAOYSA-N 0 0 428.872 3.752 50 10 IHCARN COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000013145485 556487530 /nfs/dbraw/zinc/48/75/30/556487530.db2.gz RVJXPVSONBKMPA-UHFFFAOYSA-N 0 0 449.846 3.920 50 10 IHCARN O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000013647577 556544515 /nfs/dbraw/zinc/54/45/15/556544515.db2.gz ONMFXYFMCMAAMF-WPBJZHHJSA-N 0 0 439.967 3.988 50 10 IHCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)C[C@@H](c1cccc(OC)c1O)N2 ZINC000015830186 556554638 /nfs/dbraw/zinc/55/46/38/556554638.db2.gz RMLXICTXVNAQCQ-IBGZPJMESA-N 0 0 439.512 3.579 50 10 biogenic IHCARN CCCCCOc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000033914500 556569017 /nfs/dbraw/zinc/56/90/17/556569017.db2.gz YXXCNNOVFOFECN-YSKWHIJTSA-N 0 0 425.597 3.644 50 10 IHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N21 ZINC000015996373 556571717 /nfs/dbraw/zinc/57/17/17/556571717.db2.gz KCGUUCAKPQAXQF-WZYRSQIMSA-N 0 0 444.531 3.696 50 10 IHCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCCC2)SC(=S)N1C1CCCCC1 ZINC000016741251 556634927 /nfs/dbraw/zinc/63/49/27/556634927.db2.gz LEZRNFLLGOKNKL-VKAVYKQESA-N 0 0 440.594 3.829 50 10 IHCARN O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cccnc1N1CCCCC1 ZINC000071933386 556682805 /nfs/dbraw/zinc/68/28/05/556682805.db2.gz KDEGWQRJBUOFRX-UHFFFAOYSA-N 0 0 448.489 3.857 50 10 IHCARN Cc1nc(-c2ccccn2)sc1C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000071939535 556684213 /nfs/dbraw/zinc/68/42/13/556684213.db2.gz OZCCFVVUIDKPDG-UHFFFAOYSA-N 0 0 426.517 3.544 50 10 IHCARN N=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)C(=O)N=C2SC(N3CCOCC3)=NN21 ZINC000020356612 557010853 /nfs/dbraw/zinc/01/08/53/557010853.db2.gz RRENPNDXIWAGDG-GQLQIFLCSA-N 0 0 441.900 3.509 50 10 IHCARN Cc1cc(=O)n2nc(CSc3ncc(-c4ccccc4)n3C[C@@H]3CCCO3)sc2n1 ZINC000023237680 557076265 /nfs/dbraw/zinc/07/62/65/557076265.db2.gz QMJOEBRKCFEJBF-INIZCTEOSA-N 0 0 439.566 3.794 50 10 IHCARN CN1CCN(Cc2c3c(ccc2O)occ3C(=O)c2ccc(Br)cc2)CC1 ZINC000218527437 557206110 /nfs/dbraw/zinc/20/61/10/557206110.db2.gz DYWYLHKVDJNDIH-UHFFFAOYSA-N 0 0 429.314 3.879 50 10 IHCARN COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)c1O ZINC000018153726 557243769 /nfs/dbraw/zinc/24/37/69/557243769.db2.gz SYPBHEQVTDEXFB-SJBKTWHCSA-N 0 0 434.423 3.591 50 10 IHCARN COc1cccc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccccc2)c1O ZINC000102728788 557370566 /nfs/dbraw/zinc/37/05/66/557370566.db2.gz LXPXVPZNTKCSBO-QZNHQXDQSA-N 0 0 430.460 3.760 50 10 IHCARN COc1cccc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccccc2)c1O ZINC000102728796 557370733 /nfs/dbraw/zinc/37/07/33/557370733.db2.gz LXPXVPZNTKCSBO-MQSCRBSSSA-N 0 0 430.460 3.760 50 10 IHCARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000103237970 557428040 /nfs/dbraw/zinc/42/80/40/557428040.db2.gz YAENFKRHOAVLTJ-XPWALMASSA-N 0 0 430.460 3.842 50 10 IHCARN CCOC(=O)c1c(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)sc2c1CC[C@@H](C)C2 ZINC000000938426 568639434 /nfs/dbraw/zinc/63/94/34/568639434.db2.gz PLCSJGVUVKLDSV-WBMJQRKESA-N 0 0 427.526 3.811 50 10 IHCARN CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)N(CCOC)C(C)=C3C(=O)OC)c2C)cc1 ZINC000003623643 568751656 /nfs/dbraw/zinc/75/16/56/568751656.db2.gz STTCGIDDATWTAE-JCMHNJIXSA-N 0 0 438.524 3.812 50 10 IHCARN CCOc1ccc(Br)cc1/C=C1\SC(=S)N([C@@H](C)C(=O)OC)C1=O ZINC000001239088 568774360 /nfs/dbraw/zinc/77/43/60/568774360.db2.gz IFKJULXAKVOZLC-LMRAXHDRSA-N 0 0 430.345 3.611 50 10 IHCARN CN(C)c1ccc(/C=C2/SC(=O)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=S)cc1 ZINC000001799951 568908504 /nfs/dbraw/zinc/90/85/04/568908504.db2.gz OCWJAPIMRDIPLV-MHWRWJLKSA-N 0 0 428.495 3.843 50 10 IHCARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000245235058 568913095 /nfs/dbraw/zinc/91/30/95/568913095.db2.gz HJHKXSHNECMLOX-IFOBJOEFSA-N 0 0 444.487 3.619 50 10 IHCARN O=C(C1=CN(c2ccc(Cl)cc2)c2cc(Cl)ccc2S1(=O)=O)N1CCOCC1 ZINC000065096343 569103564 /nfs/dbraw/zinc/10/35/64/569103564.db2.gz CRDKQMAYNSRYOT-UHFFFAOYSA-N 0 0 439.320 3.619 50 10 IHCARN Cc1cccc2nnc(N3CCC(C(=O)NCc4ccc(N5CCCCC5)cc4)CC3)n21 ZINC000065312473 569135000 /nfs/dbraw/zinc/13/50/00/569135000.db2.gz GACGMZLRJNTIKZ-UHFFFAOYSA-N 0 0 432.572 3.561 50 10 IHCARN Cc1cc(C(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)c(C)n1-c1ccccn1 ZINC000036831455 569138441 /nfs/dbraw/zinc/13/84/41/569138441.db2.gz USEZELGWFDMZHJ-UHFFFAOYSA-N 0 0 430.430 3.668 50 10 IHCARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(F)c2)N2CCc3ccccc32)cc1 ZINC000016914913 569166033 /nfs/dbraw/zinc/16/60/33/569166033.db2.gz LYOROPBQUWGBGQ-DEOSSOPVSA-N 0 0 439.556 3.974 50 10 IHCARN CS(=O)(=O)Nc1ccccc1[C@H]1CC(c2ccccc2O)=NN1C(=O)c1ccccc1 ZINC000252481054 569186444 /nfs/dbraw/zinc/18/64/44/569186444.db2.gz CHGZEBQWZPCTHU-OAQYLSRUSA-N 0 0 435.505 3.755 50 10 IHCARN CCN(CC)c1ccc(CN(C(=O)c2cccc(F)c2)C2CC2)c(OS(C)(=O)=O)c1 ZINC000037423794 569195493 /nfs/dbraw/zinc/19/54/93/569195493.db2.gz ZAYQIQOFXMOGFS-UHFFFAOYSA-N 0 0 434.533 3.815 50 10 IHCARN CCN(CC)c1ccc(CN(Cc2ccco2)C(=O)NC(C)C)c(OS(C)(=O)=O)c1 ZINC000037421853 569195581 /nfs/dbraw/zinc/19/55/81/569195581.db2.gz KRIUOJOJICUZKQ-UHFFFAOYSA-N 0 0 437.562 3.584 50 10 IHCARN Cc1ccc(OCCn2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c3ccccc32)c(C)c1 ZINC000002263259 569215975 /nfs/dbraw/zinc/21/59/75/569215975.db2.gz LTGDPCSTLMEQKP-UHFFFAOYSA-N 0 0 431.492 3.771 50 10 IHCARN CN1C(=O)C(=Cc2cn(CCOc3ccccc3Cl)c3ccccc23)C(=O)N(C)C1=O ZINC000002313351 569273127 /nfs/dbraw/zinc/27/31/27/569273127.db2.gz NMGDBJYKEBLVFN-UHFFFAOYSA-N 0 0 437.883 3.808 50 10 IHCARN COc1ccc(CN(C)CC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1OC ZINC000013058150 569308416 /nfs/dbraw/zinc/30/84/16/569308416.db2.gz NEDYLQUSNBIFTL-UHFFFAOYSA-N 0 0 444.487 3.550 50 10 IHCARN CCc1nc2cc(N3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)cnc2nc1CC ZINC000096387439 569399024 /nfs/dbraw/zinc/39/90/24/569399024.db2.gz UJWWCRGWGKZHKF-UHFFFAOYSA-N 0 0 446.599 3.748 50 10 IHCARN COc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056945952 569428110 /nfs/dbraw/zinc/42/81/10/569428110.db2.gz MARUUGRTLZZPEC-QHCPKHFHSA-N 0 0 435.524 3.590 50 10 IHCARN CN1C(=O)C(=Cc2ccccc2Oc2ccc(Br)cc2F)C(=O)N(C)C1=O ZINC000008762367 569474278 /nfs/dbraw/zinc/47/42/78/569474278.db2.gz POTOGYLVXIXSEY-UHFFFAOYSA-N 0 0 433.233 3.814 50 10 IHCARN CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000008879653 569481360 /nfs/dbraw/zinc/48/13/60/569481360.db2.gz YSBGQBQNPWJVFO-UHFFFAOYSA-N 0 0 446.478 3.670 50 10 IHCARN COCC(=O)N(CC(C)C)C[C@@H]1C[N@H+](Cc2ccccc2O)C[C@H]1c1cccc(OC)c1 ZINC000245330350 569504070 /nfs/dbraw/zinc/50/40/70/569504070.db2.gz XTFDACXCSJXCCZ-UPVQGACJSA-N 0 0 440.584 3.747 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)Nc1cccc2nonc21 ZINC000009253804 569516260 /nfs/dbraw/zinc/51/62/60/569516260.db2.gz ZBWHJYOCVXFZKR-ZSOIEALJSA-N 0 0 430.898 3.716 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)Nc1cccc2nonc21 ZINC000009348530 569524485 /nfs/dbraw/zinc/52/44/85/569524485.db2.gz SRBMJLMYNMEBGT-WJDWOHSUSA-N 0 0 442.497 3.982 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009432100 569534387 /nfs/dbraw/zinc/53/43/87/569534387.db2.gz UPHSHEUXZXPTTF-LFPIHBKWSA-N 0 0 437.496 3.506 50 10 IHCARN O=C(CSCC(=O)Nc1ccccc1F)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000009508002 569542207 /nfs/dbraw/zinc/54/22/07/569542207.db2.gz KBJHBNOQEWAXPJ-UHFFFAOYSA-N 0 0 448.475 3.912 50 10 IHCARN CCn1c(-c2ccccc2)cnc1SCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000009516954 569543552 /nfs/dbraw/zinc/54/35/52/569543552.db2.gz PHZJOKXECFNPOA-LJQANCHMSA-N 0 0 447.626 3.620 50 10 IHCARN CC(C)OCCCNC(=O)CSc1ncc(-c2ccc(Br)cc2)n1C ZINC000010083787 569577679 /nfs/dbraw/zinc/57/76/79/569577679.db2.gz ILOPPCGPAVHKOB-UHFFFAOYSA-N 0 0 426.380 3.873 50 10 IHCARN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2)N2CCc3ccccc32)cc1 ZINC000010188433 569578842 /nfs/dbraw/zinc/57/88/42/569578842.db2.gz MUYGMPFNZMDSDB-DEOSSOPVSA-N 0 0 428.536 3.611 50 10 IHCARN Cc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1 ZINC000001395055 132244863 /nfs/dbraw/zinc/24/48/63/132244863.db2.gz KTMKHAXIUKCTIT-UHFFFAOYSA-N 0 0 445.585 3.531 50 10 IHCARN CC(C)CC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000022665707 519593891 /nfs/dbraw/zinc/59/38/91/519593891.db2.gz KHFQIHRIJCTMHO-DEOSSOPVSA-N 0 0 426.580 3.917 50 10 IHCARN CCN(CC)c1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 ZINC000012545218 520893071 /nfs/dbraw/zinc/89/30/71/520893071.db2.gz IBMPRLUSDVPLKA-UHFFFAOYSA-N 0 0 437.993 3.709 50 10 IHCARN CCOC(=O)[C@H]1CCC[N@H+](Cc2c([O-])ccc3c(=O)c(-c4ccc(OC)cc4)coc32)C1 ZINC000041586624 521297182 /nfs/dbraw/zinc/29/71/82/521297182.db2.gz FROVUJTXBRFPKZ-KRWDZBQOSA-N 0 0 437.492 3.949 50 10 IHCARN COc1cc(Br)cc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c1O ZINC000012607076 522027753 /nfs/dbraw/zinc/02/77/53/522027753.db2.gz CICOUDXXUDLIQE-ORAYPTAESA-N 0 0 433.302 3.909 50 10 IHCARN COc1ccc(/C=C2/SC(N3CCN(c4ccc(F)cc4)CC3)=NC2=O)cc1OC ZINC000033162974 523413747 /nfs/dbraw/zinc/41/37/47/523413747.db2.gz GHKALURKRRIRAU-XSFVSMFZSA-N 0 0 427.501 3.635 50 10 IHCARN CN1CCc2cc([C@@H](CNC(=O)c3ccccc3C(F)(F)F)N3CCOCC3)ccc21 ZINC000022733337 523998452 /nfs/dbraw/zinc/99/84/52/523998452.db2.gz HHTAFKLETFTBRX-OAQYLSRUSA-N 0 0 433.474 3.501 50 10 IHCARN CN1CCc2cc([C@H](CNC(=O)Cc3cccc4ccccc43)N3CCOCC3)ccc21 ZINC000022733491 523999195 /nfs/dbraw/zinc/99/91/95/523999195.db2.gz QWKRRZPOCHWYFQ-SANMLTNESA-N 0 0 429.564 3.564 50 10 IHCARN COc1ccc(Cl)cc1-n1c(C)cc(C(=O)N2CCN(c3ncccn3)CC2)c1C ZINC000015701219 524190500 /nfs/dbraw/zinc/19/05/00/524190500.db2.gz HDKXXXRRXWBULY-UHFFFAOYSA-N 0 0 425.920 3.509 50 10 IHCARN Cn1c(-c2ccccc2)cnc1SCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O ZINC000022268386 527017132 /nfs/dbraw/zinc/01/71/32/527017132.db2.gz PCRWGFCNHNKHSK-UHFFFAOYSA-N 0 0 441.578 3.774 50 10 IHCARN O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000022698544 527051906 /nfs/dbraw/zinc/05/19/06/527051906.db2.gz SDDGDJKJBDEXMY-UHFFFAOYSA-N 0 0 440.484 3.978 50 10 IHCARN COc1ccc(N2CCN(C(=O)COC(=O)c3ccccc3Cc3ccccc3)CC2)cc1 ZINC000008826396 536682176 /nfs/dbraw/zinc/68/21/76/536682176.db2.gz JRTVARPLGJOOJJ-UHFFFAOYSA-N 0 0 444.531 3.792 50 10 IHCARN COCCN1C(=O)/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)N(c2ccccc2)C1=O ZINC000009323781 536853381 /nfs/dbraw/zinc/85/33/81/536853381.db2.gz XTNXWANELGVLRA-JZJYNLBNSA-N 0 0 437.496 3.685 50 10 IHCARN CCCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S ZINC000002520586 555785633 /nfs/dbraw/zinc/78/56/33/555785633.db2.gz HEQFAVMOPVLYJJ-VBKFSLOCSA-N 0 0 440.550 3.901 50 10 IHCARN Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3nnc(CC(C)C)s3)C2=O)cc1 ZINC000002971440 555869346 /nfs/dbraw/zinc/86/93/46/555869346.db2.gz LVOYZHHDBUWTCJ-ZROIWOOFSA-N 0 0 432.596 3.885 50 10 IHCARN COc1cc(/C=C2/C(=O)N(c3ccc(I)cc3)N=C2C)ccc1O ZINC000003890790 555950913 /nfs/dbraw/zinc/95/09/13/555950913.db2.gz PMCPKBQDWJJFIJ-OQLLNIDSSA-N 0 0 434.233 3.812 50 10 IHCARN COCCCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(C(=O)OC)=C1C ZINC000002815592 556146176 /nfs/dbraw/zinc/14/61/76/556146176.db2.gz TUGLBGNGDXDUAK-RGEXLXHISA-N 0 0 426.488 3.942 50 10 IHCARN COC(=O)C=C1NN(c2ccccc2)C([O-])=C1C(C)=[NH+]CCc1c[nH]c2ccc(C)cc12 ZINC000009060409 556243963 /nfs/dbraw/zinc/24/39/63/556243963.db2.gz WJXZMUUVDIDHCK-ULJHMMPZSA-N 0 0 430.508 3.848 50 10 IHCARN NC(=O)COc1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000013838612 556317265 /nfs/dbraw/zinc/31/72/65/556317265.db2.gz QHCYIQPJNOHWRR-NVNXTCNLSA-N 0 0 438.452 3.975 50 10 IHCARN O=C(CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccc([N+](=O)[O-])cc1 ZINC000011859684 556368193 /nfs/dbraw/zinc/36/81/93/556368193.db2.gz PGDMXURRODQTTC-AQHRCUNFSA-N 0 0 425.491 3.991 50 10 IHCARN Cc1cc(C)c2c(N)c(C(=O)OCC(=O)Nc3cc4c(cc3Cl)OCO4)sc2n1 ZINC000014152377 556377599 /nfs/dbraw/zinc/37/75/99/556377599.db2.gz QLXXJRZDFIOCBQ-UHFFFAOYSA-N 0 0 433.873 3.673 50 10 IHCARN NC(=O)c1ccsc1NC(=O)CSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1 ZINC000029072298 556466634 /nfs/dbraw/zinc/46/66/34/556466634.db2.gz DFXJCLALZIJZAJ-HNNXBMFYSA-N 0 0 442.566 3.620 50 10 IHCARN COc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)cc1 ZINC000013124893 556475100 /nfs/dbraw/zinc/47/51/00/556475100.db2.gz TVADRGJZOLIJCE-GOIUDQGLSA-N 0 0 436.493 3.792 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)c(Br)cc1O ZINC000015010798 556483167 /nfs/dbraw/zinc/48/31/67/556483167.db2.gz VQDKABJNDKFYCA-UUASQNMZSA-N 0 0 437.340 3.960 50 10 IHCARN O=C1NC(=S)N(C2CC2)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000013512549 556510856 /nfs/dbraw/zinc/51/08/56/556510856.db2.gz GLZQZHFWOGIQEB-LDADJPATSA-N 0 0 437.952 3.692 50 10 IHCARN O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NCCc1ccc(O)cc1 ZINC000013573962 556524470 /nfs/dbraw/zinc/52/44/70/556524470.db2.gz IAMUOLQXEZOBDA-FJASIERCSA-N 0 0 438.574 3.899 50 10 IHCARN Cc1cc(C(=O)[C@@H](C)OC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccccc1 ZINC000016050833 556581212 /nfs/dbraw/zinc/58/12/12/556581212.db2.gz VQSSEYFAQOQBTQ-QGZVFWFLSA-N 0 0 425.506 3.926 50 10 IHCARN Cc1cc(C(=O)COC(=O)[C@H](NC2CCOCC2)C(C)C)c(C)n1-c1cccc(F)c1 ZINC000072312525 556687357 /nfs/dbraw/zinc/68/73/57/556687357.db2.gz LIIHTPJSYKKAIY-HSZRJFAPSA-N 0 0 430.520 3.752 50 10 IHCARN Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1 ZINC000058060926 556755911 /nfs/dbraw/zinc/75/59/11/556755911.db2.gz GQYBIYJEHBRZMK-GBXCKJPGSA-N 0 0 437.584 3.854 50 10 IHCARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c(C)n1-c1ccccc1F ZINC000020356353 557010502 /nfs/dbraw/zinc/01/05/02/557010502.db2.gz NXQBYOCGMJFKDE-FAXLCBLLSA-N 0 0 436.516 3.906 50 10 IHCARN CCOC(=O)C1=C(C)SC(c2c(-c3ccc(Cl)cc3)[nH]c3[nH]c(=O)[nH]c(=O)c32)C1=O ZINC000046009295 557019649 /nfs/dbraw/zinc/01/96/49/557019649.db2.gz SAJLYZMORDJOLN-UHFFFAOYSA-N 0 0 445.884 3.784 50 10 IHCARN CN(C)c1ccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 ZINC000049003890 557091932 /nfs/dbraw/zinc/09/19/32/557091932.db2.gz BRJCTAHJQXMOSC-UHFFFAOYSA-N 0 0 431.945 3.795 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(C)n1-c1cccc(F)c1 ZINC000011591674 557206505 /nfs/dbraw/zinc/20/65/05/557206505.db2.gz NWUWBIXRILDUFC-VWLOTQADSA-N 0 0 447.466 3.646 50 10 IHCARN CC(C)N1C(=O)C(=CNc2ccc(Br)cc2)C(=O)N(Cc2ccco2)C1=O ZINC000100086143 557233664 /nfs/dbraw/zinc/23/36/64/557233664.db2.gz YIASLUYGCCUMHI-MHWRWJLKSA-N 0 0 432.274 3.737 50 10 IHCARN COc1ccc2c3c(n(CCCc4nc(C)no4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405497 557248921 /nfs/dbraw/zinc/24/89/21/557248921.db2.gz OVWLGKZZBYWFMH-UHFFFAOYSA-N 0 0 431.448 3.554 50 10 biogenic IHCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C ZINC000027017900 557254267 /nfs/dbraw/zinc/25/42/67/557254267.db2.gz WKPXQCYXTYLZKW-UHFFFAOYSA-N 0 0 444.491 3.680 50 10 IHCARN CCN(CC)c1ccc(/C=c2\sc3nc(/C=C/c4ccc(OC)cc4)nn3c2=O)cc1 ZINC000027022495 557255579 /nfs/dbraw/zinc/25/55/79/557255579.db2.gz QQSSHYFNNJHFPY-MPKIVNMISA-N 0 0 432.549 3.724 50 10 IHCARN O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1ccc([N+](=O)[O-])cc1 ZINC000027530574 557263781 /nfs/dbraw/zinc/26/37/81/557263781.db2.gz PVEPGLNBJFWMDG-LFIBNONCSA-N 0 0 431.470 3.964 50 10 IHCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC ZINC000027530595 557264076 /nfs/dbraw/zinc/26/40/76/557264076.db2.gz QMDCTAVUODKHIF-WOJGMQOQSA-N 0 0 428.535 3.852 50 10 IHCARN CC(=O)N(C(=O)/C=C/c1ccccc1)S(=O)(=O)c1ccc(/N=N/N2CCCCC2)cc1 ZINC000000866402 557839783 /nfs/dbraw/zinc/83/97/83/557839783.db2.gz SPMOTYMEFJPTPO-DQWOSMAASA-N 0 0 440.525 3.948 50 10 IHCARN CCN(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1cc(Br)ccc1OC ZINC000014099567 563014355 /nfs/dbraw/zinc/01/43/55/563014355.db2.gz IPTIOGNVWVHYTL-UHFFFAOYSA-N 0 0 427.364 3.735 50 10 IHCARN CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(F)cc3)C2=O)cc1OC ZINC000001245752 568774669 /nfs/dbraw/zinc/77/46/69/568774669.db2.gz KGYPAWOJHJNETN-BOPFTXTBSA-N 0 0 432.498 3.779 50 10 IHCARN COc1cc(/C=C2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)cc(OC)c1OC ZINC000015837972 568844406 /nfs/dbraw/zinc/84/44/06/568844406.db2.gz DIEIOPLXJDTEEV-IOBVOHSESA-N 0 0 436.493 3.574 50 10 IHCARN Cc1nn(-c2ccccc2)c2nc(N(C)CC(=O)NCc3ccc(N(C)C)cc3)sc12 ZINC000064459897 568929352 /nfs/dbraw/zinc/92/93/52/568929352.db2.gz YKEIOIHFIGAUPW-UHFFFAOYSA-N 0 0 434.569 3.609 50 10 IHCARN CN(C)c1ccc(/C=c2/sc3nc([C@@H]4[C@@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)cc1 ZINC000027024303 568939261 /nfs/dbraw/zinc/93/92/61/568939261.db2.gz ONAVNDPXHCQBMD-LJIZWLQASA-N 0 0 435.380 3.823 50 10 IHCARN COc1ccc(NC(=O)C2=C3CCCN3c3ccc(Cl)cc3S2(=O)=O)cc1OC ZINC000065239789 569120734 /nfs/dbraw/zinc/12/07/34/569120734.db2.gz CZJOYDXLOWSZMC-UHFFFAOYSA-N 0 0 434.901 3.595 50 10 IHCARN COc1ccc(N2CCN(Cc3nc(N)nc(Nc4cccc5ccccc54)n3)CC2)cc1 ZINC000054672233 569190555 /nfs/dbraw/zinc/19/05/55/569190555.db2.gz PJCMZIBWRMVLAQ-UHFFFAOYSA-N 0 0 441.539 3.681 50 10 IHCARN CC(C)OCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000002252867 569215031 /nfs/dbraw/zinc/21/50/31/569215031.db2.gz OYIUCGKYOJFDTE-VBKFSLOCSA-N 0 0 446.598 3.531 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3ccc(CSc4nc(C)cc(C)n4)o3)CC2)cc1 ZINC000079482056 569331012 /nfs/dbraw/zinc/33/10/12/569331012.db2.gz GIOMIWOGSAPDBD-UHFFFAOYSA-N 0 0 438.553 3.950 50 10 IHCARN CSC1=NSC2=NC(=O)/C(=C\c3cccn3-c3ccc(Cl)c([N+](=O)[O-])c3)C(=N)N12 ZINC000020211052 569356186 /nfs/dbraw/zinc/35/61/86/569356186.db2.gz AGQPQKUTXFRAJA-UZVPZDMXSA-N 0 0 446.901 3.979 50 10 IHCARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(Cl)c1OC(=O)c1ccco1 ZINC000020236664 569357368 /nfs/dbraw/zinc/35/73/68/569357368.db2.gz ZUPUQOWXZHHKES-PABRXHDTSA-N 0 0 427.800 3.611 50 10 IHCARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@@H](C)NC(=O)c3cccnc3)CC2)cc1 ZINC000020289563 569359501 /nfs/dbraw/zinc/35/95/01/569359501.db2.gz BNANGOPFUUKKGX-WZONZLPQSA-N 0 0 436.581 3.834 50 10 IHCARN CCN(CC)c1ncc2c(n1)CC[C@@H](C(=O)NCc1ccc(N3CCC(C)CC3)cc1)C2 ZINC000096310533 569392683 /nfs/dbraw/zinc/39/26/83/569392683.db2.gz HHXZZKMEFZBFMK-OAQYLSRUSA-N 0 0 435.616 3.980 50 10 IHCARN CCCCN1C(=O)C(=CNc2cccnc2Cl)C(=O)N(CCc2ccccc2)C1=O ZINC000096580521 569401724 /nfs/dbraw/zinc/40/17/24/569401724.db2.gz KROAPQQYIFLASX-BMRADRMJSA-N 0 0 426.904 3.864 50 10 IHCARN O=C(N1C(=O)/C(=C/c2cccc(I)c2)SC1=S)C(F)(F)F ZINC000096592419 569401894 /nfs/dbraw/zinc/40/18/94/569401894.db2.gz VNLOQZJPDVIWSX-YVMONPNESA-N 0 0 443.209 3.581 50 10 IHCARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000230046289 569418851 /nfs/dbraw/zinc/41/88/51/569418851.db2.gz YAENFKRHOAVLTJ-YTFSRNRJSA-N 0 0 430.460 3.842 50 10 IHCARN CCOC(=O)c1sc(N2N=C(C)/C(=C\c3ccc(OCC)c(OC)c3)C2=O)nc1C ZINC000008815826 569476797 /nfs/dbraw/zinc/47/67/97/569476797.db2.gz ZNAUKBMEKRWFMH-XNTDXEJSSA-N 0 0 429.498 3.842 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC ZINC000008819369 569477061 /nfs/dbraw/zinc/47/70/61/569477061.db2.gz ZAWUSNWLCGWFLW-MFOYZWKCSA-N 0 0 432.498 3.683 50 10 IHCARN CCCCSc1c(C(=O)NCC(=O)OCC)ccc2c1C(=O)c1ccccc1C2=O ZINC000008869349 569480417 /nfs/dbraw/zinc/48/04/17/569480417.db2.gz SMPDGGKOGQSJOM-UHFFFAOYSA-N 0 0 425.506 3.647 50 10 IHCARN CC1(C)NC(=O)N(CCCSc2ncc(-c3ccccc3)n2C[C@H]2CCCO2)C1=O ZINC000040089706 569487118 /nfs/dbraw/zinc/48/71/18/569487118.db2.gz JQOONGBCQGQREM-QGZVFWFLSA-N 0 0 428.558 3.542 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)NCCc1c[nH]c2ccccc12 ZINC000008994589 569495532 /nfs/dbraw/zinc/49/55/32/569495532.db2.gz YPZCYKOCDCNYIO-PDGQHHTCSA-N 0 0 425.535 3.711 50 10 IHCARN Cc1cc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009056545 569499019 /nfs/dbraw/zinc/49/90/19/569499019.db2.gz DRNZINMNVXHLTE-UHFFFAOYSA-N 0 0 433.493 3.978 50 10 IHCARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@]3(C)C2=O)cc1 ZINC000245298187 569502519 /nfs/dbraw/zinc/50/25/19/569502519.db2.gz YFFJVCKJFJHJKI-OTNCWRBYSA-N 0 0 430.460 3.842 50 10 IHCARN O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000009335197 569523266 /nfs/dbraw/zinc/52/32/66/569523266.db2.gz GFUATUMIRDUGTL-UHFFFAOYSA-N 0 0 436.423 3.806 50 10 IHCARN C[C@@H](C(=O)N1CCCC[C@@H]1CCO)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000009348072 569524369 /nfs/dbraw/zinc/52/43/69/569524369.db2.gz XJGTUTNVJKYEDJ-BGNFIGMGSA-N 0 0 430.595 3.596 50 10 IHCARN O=C(CN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)NCCc1c[nH]c2ccccc12 ZINC000009348126 569524415 /nfs/dbraw/zinc/52/44/15/569524415.db2.gz ZTEMUVMWVFHHPH-YBFXNURJSA-N 0 0 439.537 3.867 50 10 IHCARN CCOc1ccc(-n2c(C)cc(C(=O)CSc3nnnn3C[C@H]3CCCO3)c2C)cc1 ZINC000009603523 569551754 /nfs/dbraw/zinc/55/17/54/569551754.db2.gz YTPFEIFXZUBAMO-LJQANCHMSA-N 0 0 441.557 3.633 50 10 IHCARN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 ZINC000010129202 569578033 /nfs/dbraw/zinc/57/80/33/569578033.db2.gz JIKSKSQMYBLDJX-VWLOTQADSA-N 0 0 442.563 3.920 50 10 IHCARN C[C@H]1CCc2ccccc2N1C(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000010254374 132244193 /nfs/dbraw/zinc/24/41/93/132244193.db2.gz MUAVOJMNMGSFCN-INIZCTEOSA-N 0 0 439.467 3.987 50 10 IHCARN C[C@H](C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)N1CCN(c2ccccc2)CC1 ZINC000013038660 132342995 /nfs/dbraw/zinc/34/29/95/132342995.db2.gz VMFRXSYMNBVNOD-GOSISDBHSA-N 0 0 439.515 3.611 50 10 IHCARN O=C(/C=C/c1cnn(-c2ccccc2)c1)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 ZINC000014135524 132356127 /nfs/dbraw/zinc/35/61/27/132356127.db2.gz SNPNRABOQFEVNJ-XXFRDUSWSA-N 0 0 442.519 3.692 50 10 IHCARN CCN(CC)c1ccc(CN(CCOC)C(=O)CC(C)(C)C)c(OS(=O)(=O)CC)c1 ZINC000036008702 520893450 /nfs/dbraw/zinc/89/34/50/520893450.db2.gz ADKXZDKCYMWRHH-UHFFFAOYSA-N 0 0 442.622 3.673 50 10 IHCARN COc1cc(C=C2SC(=S)NC2=O)ccc1OCCOCCOc1ccc(C)cc1 ZINC000015768528 521957277 /nfs/dbraw/zinc/95/72/77/521957277.db2.gz MWGYMDBZYGDIQD-XSFVSMFZSA-N 0 0 445.562 3.967 50 10 IHCARN COc1ccc(N2CCN(C(=O)CS[C@@H]3CCc4ccccc4NC3=O)CC2)cc1 ZINC000012323395 524411866 /nfs/dbraw/zinc/41/18/66/524411866.db2.gz JHSIYKFUGJEEJX-OAQYLSRUSA-N 0 0 425.554 3.680 50 10 IHCARN COc1ccc(N2CCN(C(=O)C[C@H]3Sc4ccc(Cl)cc4NC3=O)CC2)cc1 ZINC000012564276 524414668 /nfs/dbraw/zinc/41/46/68/524414668.db2.gz YDMWWGCDQNCMJY-LJQANCHMSA-N 0 0 431.945 3.500 50 10 IHCARN Cc1ccc(OCC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)c(Br)c1 ZINC000012608321 525379058 /nfs/dbraw/zinc/37/90/58/525379058.db2.gz NYABMORUYBHJGM-UHFFFAOYSA-N 0 0 433.346 3.632 50 10 IHCARN C[C@H](Oc1ccc(Br)cc1)C(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000012610060 525924980 /nfs/dbraw/zinc/92/49/80/525924980.db2.gz VYCONRBJFSIFPF-INIZCTEOSA-N 0 0 433.346 3.712 50 10 IHCARN COc1cccc(N2CC(=O)N(c3cccc(OC)c3)[C@H](c3ccc(N(C)C)cc3)C2=O)c1 ZINC000015413426 526142371 /nfs/dbraw/zinc/14/23/71/526142371.db2.gz DMHUJPLBOSXCPU-RUZDIDTESA-N 0 0 445.519 3.891 50 10 IHCARN O=C1C[C@H](c2ccc(O)c(O)c2)c2c(=O)[nH]c(SCc3ccccc3Cl)nc2N1 ZINC000021784095 527031568 /nfs/dbraw/zinc/03/15/68/527031568.db2.gz RGSMAMVPKGXSOI-GFCCVEGCSA-N 0 0 429.885 3.601 50 10 IHCARN CC(C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000013644009 535125855 /nfs/dbraw/zinc/12/58/55/535125855.db2.gz YQJSFBFYMPJHAN-SBSYXSKNSA-N 0 0 442.610 3.786 50 10 IHCARN CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000013645632 535425682 /nfs/dbraw/zinc/42/56/82/535425682.db2.gz ORIQDPJFRPLPSA-JUACWREWSA-N 0 0 442.610 3.706 50 10 IHCARN CCNc1cc(N2CCN(c3ccccc3)CC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000009409497 535522237 /nfs/dbraw/zinc/52/22/37/535522237.db2.gz PXBFPAJFPNUPKH-UHFFFAOYSA-N 0 0 426.520 3.803 50 10 IHCARN COc1ccc(N2CCN(C(=O)COc3ncnc4c(Cl)cc(Cl)cc34)CC2)cc1 ZINC000003555686 536682603 /nfs/dbraw/zinc/68/26/03/536682603.db2.gz LXSVRMLCXHFQAY-UHFFFAOYSA-N 0 0 447.322 3.673 50 10 IHCARN COc1ccc(CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1OC ZINC000001192081 555676074 /nfs/dbraw/zinc/67/60/74/555676074.db2.gz XDQVYSKSEOCLCY-ODLFYWEKSA-N 0 0 429.519 3.876 50 10 IHCARN CCOc1cc(/C=C2/SC(=O)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=S)ccc1O ZINC000001799971 555717016 /nfs/dbraw/zinc/71/70/16/555717016.db2.gz RQKFPRJLLCBWRS-CXUHLZMHSA-N 0 0 445.478 3.881 50 10 IHCARN O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000002279253 555765042 /nfs/dbraw/zinc/76/50/42/555765042.db2.gz ATJNUJYULAQEOK-LSPINASFSA-N 0 0 445.587 3.654 50 10 IHCARN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(C)n1-c1cc(C)ccn1 ZINC000008451825 556182454 /nfs/dbraw/zinc/18/24/54/556182454.db2.gz PZXVTQXWTGQIAC-FYJGNVAPSA-N 0 0 443.507 3.637 50 10 IHCARN CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccccc3O)C2)c1 ZINC000009060593 556243929 /nfs/dbraw/zinc/24/39/29/556243929.db2.gz PFZYTVTUFWJRCS-GOSISDBHSA-N 0 0 441.534 3.817 50 10 IHCARN COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)ccc1OCc1cccc2ccccc21 ZINC000009311648 556280018 /nfs/dbraw/zinc/28/00/18/556280018.db2.gz AZFCDGDGPVNXHL-XDHOZWIPSA-N 0 0 432.501 3.684 50 10 IHCARN COc1ccc(N2CCN(Cc3nc(=O)c4cc(-c5ccccc5)sc4[nH]3)CC2)cc1 ZINC000032738478 556308513 /nfs/dbraw/zinc/30/85/13/556308513.db2.gz YIUVLYKKSIYSMC-UHFFFAOYSA-N 0 0 432.549 3.982 50 10 IHCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)N(CCO)Cc3ccccc3)C2=O)cc1 ZINC000013798869 556309873 /nfs/dbraw/zinc/30/98/73/556309873.db2.gz HFDHKJFCNCJVQF-HKWRFOASSA-N 0 0 440.590 3.607 50 10 IHCARN O=C(COc1cccc(N2CCCC2=O)c1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000032765136 556332478 /nfs/dbraw/zinc/33/24/78/556332478.db2.gz VMSNCPSIWNHDKA-UHFFFAOYSA-N 0 0 440.455 3.606 50 10 IHCARN CCOC(=O)/C=C1\SCC(=O)N1CC(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C ZINC000014359828 556414396 /nfs/dbraw/zinc/41/43/96/556414396.db2.gz NWMHTDJJPNYPLO-JMIUGGIZSA-N 0 0 432.929 3.910 50 10 IHCARN NC(=O)c1ccsc1NC(=O)CSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1 ZINC000029072306 556466612 /nfs/dbraw/zinc/46/66/12/556466612.db2.gz DFXJCLALZIJZAJ-OAHLLOKOSA-N 0 0 442.566 3.620 50 10 IHCARN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1cccs1 ZINC000013165694 556498384 /nfs/dbraw/zinc/49/83/84/556498384.db2.gz WVEYWFXHNFBVEE-UYRXBGFRSA-N 0 0 440.550 3.730 50 10 IHCARN O=C1/C(=C\c2ccc(Cl)cc2Cl)C(N2CCOCC2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000033921084 556569357 /nfs/dbraw/zinc/56/93/57/556569357.db2.gz KRJDUYXMXJCCDR-BOPFTXTBSA-N 0 0 447.278 3.978 50 10 IHCARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O ZINC000016193651 556589350 /nfs/dbraw/zinc/58/93/50/556589350.db2.gz SFPWKOFHMCKKTK-MRGVZLDZSA-N 0 0 442.493 3.811 50 10 IHCARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O ZINC000016193653 556589357 /nfs/dbraw/zinc/58/93/57/556589357.db2.gz SFPWKOFHMCKKTK-FRSZACSASA-N 0 0 442.493 3.811 50 10 IHCARN NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)NC3CCC(c4ccccc4)CC3)cc2)C1 ZINC000058245370 556775009 /nfs/dbraw/zinc/77/50/09/556775009.db2.gz SJGMVAMDQDSTNA-KOENEWCDSA-N 0 0 434.584 3.914 50 10 IHCARN Cc1ccc(Cn2cccc2/C=C2\C(=N)N3N=C(N4CCCCC4)SC3=NC2=O)cc1 ZINC000020356579 557010780 /nfs/dbraw/zinc/01/07/80/557010780.db2.gz HAYMNLGZTNDMIA-IJFTXDGJSA-N 0 0 432.553 3.907 50 10 IHCARN Cc1cc(C)n2ncc(-c3ccc(C)c(S(=O)(=O)NCc4ccc(N(C)C)cc4)c3)c2n1 ZINC000033298080 557074262 /nfs/dbraw/zinc/07/42/62/557074262.db2.gz PLEPHPXGXRVTES-UHFFFAOYSA-N 0 0 449.580 3.866 50 10 IHCARN CN(C)c1ccc(CNS(=O)(=O)c2ccccc2-c2nc(-c3ccccc3)no2)cc1 ZINC000033307027 557086156 /nfs/dbraw/zinc/08/61/56/557086156.db2.gz RODPTLHQIKSPKR-UHFFFAOYSA-N 0 0 434.521 3.948 50 10 IHCARN O=C(C1=CN(c2cccc(Br)c2)c2ccccc2S1(=O)=O)N1CCCC1 ZINC000049003781 557091736 /nfs/dbraw/zinc/09/17/36/557091736.db2.gz CNIYDLYMMDNBAY-UHFFFAOYSA-N 0 0 433.327 3.838 50 10 IHCARN COC(=O)c1cccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(Cl)cc32)c1 ZINC000049003858 557091994 /nfs/dbraw/zinc/09/19/94/557091994.db2.gz QVCHLQZPKJQDCX-UHFFFAOYSA-N 0 0 446.912 3.516 50 10 IHCARN COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(I)c1O ZINC000003969199 557140764 /nfs/dbraw/zinc/14/07/64/557140764.db2.gz LWALQXZGGOUSJB-RIYZIHGNSA-N 0 0 434.233 3.812 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1-c1cccc(F)c1 ZINC000011591675 557206596 /nfs/dbraw/zinc/20/65/96/557206596.db2.gz NWUWBIXRILDUFC-RUZDIDTESA-N 0 0 447.466 3.646 50 10 IHCARN CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000026458748 557241694 /nfs/dbraw/zinc/24/16/94/557241694.db2.gz ORIQDPJFRPLPSA-VXSPAKRUSA-N 0 0 442.610 3.706 50 10 IHCARN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCc1cccs1 ZINC000018222867 557252943 /nfs/dbraw/zinc/25/29/43/557252943.db2.gz SWAWPWXWZNRITO-PDGQHHTCSA-N 0 0 426.523 3.687 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12 ZINC000022781352 557270694 /nfs/dbraw/zinc/27/06/94/557270694.db2.gz NJOFSRUEBYWJCU-SLFFLAALSA-N 0 0 449.890 3.773 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1Cl)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@@H]12 ZINC000101482363 557293176 /nfs/dbraw/zinc/29/31/76/557293176.db2.gz YBJZLDUSZIIPTM-ZCNNSNEGSA-N 0 0 449.890 3.773 50 10 IHCARN CN(C)c1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 ZINC000009875206 562977724 /nfs/dbraw/zinc/97/77/24/562977724.db2.gz GJUOHEPRYGDSGS-UHFFFAOYSA-N 0 0 443.613 3.566 50 10 IHCARN CCOc1ccccc1/C=C1/SC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=NC1=O ZINC000015401566 568762012 /nfs/dbraw/zinc/76/20/12/568762012.db2.gz ZYISMJXGKNOPMP-HMMYKYKNSA-N 0 0 438.509 3.786 50 10 IHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)N21 ZINC000248256053 568919102 /nfs/dbraw/zinc/91/91/02/568919102.db2.gz KTWZKNQVFJGNCP-CIAFKFPVSA-N 0 0 436.552 3.828 50 10 IHCARN CC(=O)N1CCc2cc(-c3ccc(C(=O)NCCSCc4[nH]cnc4C)cc3)ccc21 ZINC000065027022 569090171 /nfs/dbraw/zinc/09/01/71/569090171.db2.gz QBAOMIMYPOKDQX-UHFFFAOYSA-N 0 0 434.565 3.957 50 10 IHCARN CN(C)c1ccc(CNC(=O)C2(c3ccc(NS(C)(=O)=O)cc3)CCCCC2)cc1 ZINC000065029518 569091151 /nfs/dbraw/zinc/09/11/51/569091151.db2.gz BTBBGXSBWMJWSU-UHFFFAOYSA-N 0 0 429.586 3.642 50 10 IHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(NCC(C)C)nc12 ZINC000002247503 569214642 /nfs/dbraw/zinc/21/46/42/569214642.db2.gz SSWSLYNVOQFANB-SXGWCWSVSA-N 0 0 430.599 3.928 50 10 IHCARN O=C1N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)S/C1=C/C=C/c1ccccc1 ZINC000012959402 569305402 /nfs/dbraw/zinc/30/54/02/569305402.db2.gz TXTLMKTUZMONAA-RPOCDWGESA-N 0 0 433.533 3.760 50 10 IHCARN N=C1/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000020211329 569356189 /nfs/dbraw/zinc/35/61/89/569356189.db2.gz ROAPYHVOQRTWII-HVOCUFPRSA-N 0 0 434.359 3.567 50 10 IHCARN COc1ccc(-n2nc3ccc4c(c3n2)[C@@H](c2ccc(O)c(O)c2)CC(=O)N4)cc1Cl ZINC000096223273 569387297 /nfs/dbraw/zinc/38/72/97/569387297.db2.gz ILQYYCFOHFSBRB-CYBMUJFWSA-N 0 0 436.855 3.968 50 10 IHCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1cccc2ccccc21 ZINC000002915634 569425111 /nfs/dbraw/zinc/42/51/11/569425111.db2.gz HALPBPDIFMFHSF-UHFFFAOYSA-N 0 0 432.501 3.732 50 10 IHCARN Cc1cc(C(=O)COC(=O)c2ccc3c(c2)OCCO3)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003459856 569451865 /nfs/dbraw/zinc/45/18/65/569451865.db2.gz IXYDQBOJPXQAMT-UHFFFAOYSA-N 0 0 435.432 3.634 50 10 IHCARN CCOc1ccc2nc(Sc3ccc(C=C4C(=O)N(C)C(=O)N(C)C4=O)o3)sc2c1 ZINC000003667036 569456028 /nfs/dbraw/zinc/45/60/28/569456028.db2.gz VLULTUHXYKXTQI-UHFFFAOYSA-N 0 0 443.506 3.873 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c(C)n1-c1ccccc1 ZINC000008779828 569475599 /nfs/dbraw/zinc/47/55/99/569475599.db2.gz FIYBXNYGFRTADK-QHCPKHFHSA-N 0 0 440.503 3.921 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c(C)n1-c1ccccc1 ZINC000008779829 569475605 /nfs/dbraw/zinc/47/56/05/569475605.db2.gz FIYBXNYGFRTADK-HSZRJFAPSA-N 0 0 440.503 3.921 50 10 IHCARN CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccco3)SC2=S)cc1 ZINC000008820266 569477132 /nfs/dbraw/zinc/47/71/32/569477132.db2.gz MWIPLEZCCYUUBD-FOWTUZBSSA-N 0 0 430.507 3.686 50 10 IHCARN CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C\c3cccs3)SC2=S)cc1 ZINC000008951593 569489883 /nfs/dbraw/zinc/48/98/83/569489883.db2.gz DDDUALSLQKJJIG-XNTDXEJSSA-N 0 0 432.548 3.765 50 10 IHCARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000245312857 569503054 /nfs/dbraw/zinc/50/30/54/569503054.db2.gz YAENFKRHOAVLTJ-DNVJHFABSA-N 0 0 430.460 3.842 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c(C)n1-c1ccccn1 ZINC000009221440 569512599 /nfs/dbraw/zinc/51/25/99/569512599.db2.gz XZNQOXWOYHRMFE-HSZRJFAPSA-N 0 0 434.521 3.517 50 10 IHCARN CC(=O)c1cccc(-c2ccc(C=C3C(C)=NN(c4ccc(S(N)(=O)=O)cc4)C3=O)o2)c1 ZINC000009354884 569525118 /nfs/dbraw/zinc/52/51/18/569525118.db2.gz GPIZUVSFEOBKQM-BKUYFWCQSA-N 0 0 449.488 3.603 50 10 IHCARN N=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC(c3cccnc3)=NN21 ZINC000009358800 569525659 /nfs/dbraw/zinc/52/56/59/569525659.db2.gz JYJPDOCNMRLLGX-OXMFYWCOSA-N 0 0 444.432 3.917 50 10 IHCARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000009439815 569535157 /nfs/dbraw/zinc/53/51/57/569535157.db2.gz YBKPTNXUFQDPJV-UHFFFAOYSA-N 0 0 441.415 3.946 50 10 IHCARN O=C(OCc1cc(=O)oc2cc(O)ccc12)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000009463605 569537499 /nfs/dbraw/zinc/53/74/99/569537499.db2.gz LEYALNLUHXWOAB-UHFFFAOYSA-N 0 0 426.380 3.631 50 10 IHCARN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2cccc(F)c2)N2CCc3ccccc32)cc1 ZINC000010188431 569578852 /nfs/dbraw/zinc/57/88/52/569578852.db2.gz OKRBNJGALFTPQI-DEOSSOPVSA-N 0 0 446.526 3.750 50 10 IHCARN Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1 ZINC000010188423 569578855 /nfs/dbraw/zinc/57/88/55/569578855.db2.gz ADDVKOZWVFZJNE-RUZDIDTESA-N 0 0 442.563 3.920 50 10 IHCARN CCOC(=O)N1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccccc3O)=NN12 ZINC000010214478 569579187 /nfs/dbraw/zinc/57/91/87/569579187.db2.gz GVPHXMSEFHZOQV-IBGZPJMESA-N 0 0 437.496 3.893 50 10 IHCARN O=C(NN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)SC1=S)c1ccc(Cl)cc1 ZINC000010232935 569579371 /nfs/dbraw/zinc/57/93/71/569579371.db2.gz VTECCINANLLUFD-YBEGLDIGSA-N 0 0 432.910 3.657 50 10 IHCARN COc1ccc(-n2nc3ccc4c(c3n2)[C@H](c2ccc(O)c(O)c2)CC(=O)N4)cc1Cl ZINC000096223272 193936824 /nfs/dbraw/zinc/93/68/24/193936824.db2.gz ILQYYCFOHFSBRB-ZDUSSCGKSA-N 0 0 436.855 3.968 50 10 IHCARN COc1cccc(C(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1 ZINC000004053199 132268897 /nfs/dbraw/zinc/26/88/97/132268897.db2.gz LJXNISQWWBXAGE-UHFFFAOYSA-N 0 0 425.529 3.682 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3cccc(-n4c(C)nc5cccnc54)c3)CC2)cc1 ZINC000008592473 132284221 /nfs/dbraw/zinc/28/42/21/132284221.db2.gz GOSWSEMULKELAF-UHFFFAOYSA-N 0 0 427.508 3.700 50 10 IHCARN Cc1noc(C)c1COc1ccc(CC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000009513133 132320098 /nfs/dbraw/zinc/32/00/98/132320098.db2.gz CEDVEPLGLBSHMF-UHFFFAOYSA-N 0 0 449.551 3.908 50 10 IHCARN CCc1c(C)sc(NC(=S)N2CCN(c3ccc(OC)cc3)CC2)c1C(=O)OC ZINC000013828996 132354902 /nfs/dbraw/zinc/35/49/02/132354902.db2.gz OGORACNLGNMBOS-UHFFFAOYSA-N 0 0 433.599 3.933 50 10 IHCARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCc1ccc2c(c1)OCO2 ZINC000020236892 520620753 /nfs/dbraw/zinc/62/07/53/520620753.db2.gz LWQQYHIJVLXZMO-OWHROQTASA-N 0 0 447.447 3.843 50 10 IHCARN CCN1CC[NH+](Cc2c([O-])ccc3c(C)c(-c4cc(OC)ccc4OC)c(=O)oc32)CC1 ZINC000020612261 521686866 /nfs/dbraw/zinc/68/68/66/521686866.db2.gz ZMUWVKDYVFAGKV-UHFFFAOYSA-N 0 0 438.524 3.629 50 10 biogenic IHCARN CC[C@@H](C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCCCC2)SC1=S ZINC000012614460 522106974 /nfs/dbraw/zinc/10/69/74/522106974.db2.gz ZIVQSYOJVLDBRW-LBFFYKKLSA-N 0 0 428.583 3.685 50 10 IHCARN CN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(Cl)cc1)C(=O)NC(C)(C)C ZINC000035963241 522452692 /nfs/dbraw/zinc/45/26/92/522452692.db2.gz DUHOTQZTFJNHBV-LJQANCHMSA-N 0 0 429.952 3.796 50 10 IHCARN CCc1nnc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3Cl)SC2=S)s1 ZINC000033406269 522761227 /nfs/dbraw/zinc/76/12/27/522761227.db2.gz VRNYTTZCJKDTHT-FMIVXFBMSA-N 0 0 438.987 3.984 50 10 IHCARN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@H](C(=O)NCCC(C)C)[C@H]3C2)cc1 ZINC000035911092 524438665 /nfs/dbraw/zinc/43/86/65/524438665.db2.gz ZHYLKMQGKGTYQQ-UKILVPOCSA-N 0 0 437.584 3.734 50 10 IHCARN CCNc1cc(N2CCN(c3ccc(F)cc3)CC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000009130693 535522453 /nfs/dbraw/zinc/52/24/53/535522453.db2.gz LRZBMRSRBWMJLG-UHFFFAOYSA-N 0 0 444.510 3.942 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3cnn(-c4ccc(F)cc4)c3-n3cccc3)CC2)cc1 ZINC000008591702 536689418 /nfs/dbraw/zinc/68/94/18/536689418.db2.gz AFBNIPWEGWXCDW-UHFFFAOYSA-N 0 0 445.498 3.773 50 10 IHCARN COC(=O)c1c(NC(=O)C[C@H]2Nc3cc(C)c(C)cc3NC2=O)sc2c1CCCC2 ZINC000000780859 555555077 /nfs/dbraw/zinc/55/50/77/555555077.db2.gz MMCYDJBOWKVCLZ-MRXNPFEDSA-N 0 0 427.526 3.792 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(O)c3)C2=O)cc1OC ZINC000001180430 555671447 /nfs/dbraw/zinc/67/14/47/555671447.db2.gz OCMSFQVPDKBEHT-WQRHYEAKSA-N 0 0 444.534 3.639 50 10 IHCARN CCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCCC2)SC1=S ZINC000002299727 555766590 /nfs/dbraw/zinc/76/65/90/555766590.db2.gz MMWBRRYHOXGJDC-SSZFMOIBSA-N 0 0 428.583 3.604 50 10 IHCARN CCOc1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc(OCC)c1OCC ZINC000004450219 555994904 /nfs/dbraw/zinc/99/49/04/555994904.db2.gz GUCYZYNSNGKSQH-UHFFFAOYSA-N 0 0 428.529 3.854 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(C)C2=O)c(Br)c(Br)c1O ZINC000008398637 556165087 /nfs/dbraw/zinc/16/50/87/556165087.db2.gz YUAVVOGEODNZIG-DAXSKMNVSA-N 0 0 439.150 3.757 50 10 IHCARN CCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S ZINC000008779027 556214380 /nfs/dbraw/zinc/21/43/80/556214380.db2.gz KAHFOVGPFDJSMS-WJDWOHSUSA-N 0 0 440.550 3.819 50 10 IHCARN CN1C(=O)/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)NC1=S ZINC000008816281 556217426 /nfs/dbraw/zinc/21/74/26/556217426.db2.gz VQBLVZVKPFANFT-JXMROGBWSA-N 0 0 425.691 3.619 50 10 IHCARN COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)ccc1OCc1ccc2ccccc2c1 ZINC000009311649 556280010 /nfs/dbraw/zinc/28/00/10/556280010.db2.gz HNOYQLRDICKNSU-XDHOZWIPSA-N 0 0 432.501 3.684 50 10 IHCARN Cn1c(=O)c2c(nc3c(c2-c2cccc(C(F)(F)F)c2)C(=O)c2ccccc2-3)n(C)c1=O ZINC000032655415 556413881 /nfs/dbraw/zinc/41/38/81/556413881.db2.gz YPKUPBNJIVDHLU-UHFFFAOYSA-N 0 0 437.377 3.529 50 10 IHCARN Cn1c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nnc1-c1ccco1 ZINC000013135068 556483102 /nfs/dbraw/zinc/48/31/02/556483102.db2.gz LCXBVRZXJLHEKF-UHFFFAOYSA-N 0 0 444.472 3.581 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1cccc2nonc21 ZINC000013573720 556523993 /nfs/dbraw/zinc/52/39/93/556523993.db2.gz IFNUCLZKTITMQP-WJDWOHSUSA-N 0 0 442.497 3.982 50 10 IHCARN O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000013591052 556529376 /nfs/dbraw/zinc/52/93/76/556529376.db2.gz RCIMVVVNOLAAOT-LWLPBDFMSA-N 0 0 439.967 3.988 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)C[C@]3(CCSC3)C2=O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000072311157 556577357 /nfs/dbraw/zinc/57/73/57/556577357.db2.gz ADMFDRRFLQRSIH-QFIPXVFZSA-N 0 0 448.491 3.760 50 10 IHCARN Cc1cc(C(=O)COC(=O)[C@@H](NC2CCOCC2)C(C)C)c(C)n1-c1cccc(F)c1 ZINC000072312526 556687444 /nfs/dbraw/zinc/68/74/44/556687444.db2.gz LIIHTPJSYKKAIY-QHCPKHFHSA-N 0 0 430.520 3.752 50 10 IHCARN CC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@H]1c1ccccc1O ZINC000061983843 556763092 /nfs/dbraw/zinc/76/30/92/556763092.db2.gz XEISJILIEWUXSU-QFIPXVFZSA-N 0 0 435.505 3.891 50 10 IHCARN FC(F)(F)c1cc(N2CCOCC2)ccc1CNCc1csc(-c2ncccn2)n1 ZINC000062582280 556838198 /nfs/dbraw/zinc/83/81/98/556838198.db2.gz OSIVFZKPZQCZQM-UHFFFAOYSA-N 0 0 435.475 3.745 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12 ZINC000169704342 557210608 /nfs/dbraw/zinc/21/06/08/557210608.db2.gz CEOFLJUWINRSDL-PWRODBHTSA-N 0 0 429.472 3.510 50 10 IHCARN CC[C@H](COC)NC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc21 ZINC000023335617 557348262 /nfs/dbraw/zinc/34/82/62/557348262.db2.gz GIFRAPGCHZAXLB-LJQANCHMSA-N 0 0 448.567 3.725 50 10 IHCARN COc1cc(N(C)C)ccc1/C=C1/NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000033423407 557396324 /nfs/dbraw/zinc/39/63/24/557396324.db2.gz PEDGANATGIGHQI-MHWRWJLKSA-N 0 0 432.343 3.786 50 10 IHCARN Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]23)c1 ZINC000100524524 557416432 /nfs/dbraw/zinc/41/64/32/557416432.db2.gz XFERLAHJCNXKPM-FSSWDIPSSA-N 0 0 443.499 3.818 50 10 IHCARN O=C1/C(=C/c2cc3cc4c(cc3[nH]c2=O)OCO4)SC(=S)N1c1ccccc1F ZINC000051330812 557507417 /nfs/dbraw/zinc/50/74/17/557507417.db2.gz RVHPPROODZUTMT-IDUWFGFVSA-N 0 0 426.450 3.802 50 10 IHCARN CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)N[C@@H]1c1cc(Br)ccc1O ZINC000001086616 568657492 /nfs/dbraw/zinc/65/74/92/568657492.db2.gz ILWKDYDOSPLXLF-QGZVFWFLSA-N 0 0 431.286 3.825 50 10 IHCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000001179165 568735912 /nfs/dbraw/zinc/73/59/12/568735912.db2.gz SHEUQOSHZYTUPV-UHFFFAOYSA-N 0 0 430.869 3.713 50 10 IHCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)Cn3nc(-c4cccs4)oc3=O)c2C)cc1 ZINC000015399013 568761980 /nfs/dbraw/zinc/76/19/80/568761980.db2.gz RICYUQCRBRIRBT-UHFFFAOYSA-N 0 0 437.477 3.642 50 10 IHCARN CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3OC)C2=O)cc1OC ZINC000001241638 568774465 /nfs/dbraw/zinc/77/44/65/568774465.db2.gz SMNHAWMAJXLPAN-PDGQHHTCSA-N 0 0 444.534 3.649 50 10 IHCARN COc1ccc(OC)c(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)c1 ZINC000001252244 568775033 /nfs/dbraw/zinc/77/50/33/568775033.db2.gz ZTYZEMFMKWXLIA-YBEGLDIGSA-N 0 0 434.926 3.903 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1O ZINC000001255201 568775313 /nfs/dbraw/zinc/77/53/13/568775313.db2.gz CRWXCEGHHBYREI-WQRHYEAKSA-N 0 0 442.518 3.741 50 10 IHCARN N=C1/C(=C/c2ccc(OC(=O)c3ccco3)cc2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000016247376 568874784 /nfs/dbraw/zinc/87/47/84/568874784.db2.gz XDIKAECIYGZJOT-CNWSTNQWSA-N 0 0 434.355 3.680 50 10 IHCARN Cc1nc2cc(C(=O)NCc3ccc(N(C)C)cc3)ccc2n(Cc2ccccc2)c1=O ZINC000064859489 568972466 /nfs/dbraw/zinc/97/24/66/568972466.db2.gz GDXDKRZPECTCTL-UHFFFAOYSA-N 0 0 426.520 3.749 50 10 IHCARN O=C(COC(=O)Cc1ccc(Cl)cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009883763 569150081 /nfs/dbraw/zinc/15/00/81/569150081.db2.gz PGCPAHSRQPXOPI-UHFFFAOYSA-N 0 0 433.847 3.840 50 10 IHCARN CN(C)c1ccc([C@@H](CNC(=O)c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914654 569166028 /nfs/dbraw/zinc/16/60/28/569166028.db2.gz ZBAMNZNNHROWAM-HSZRJFAPSA-N 0 0 436.531 3.778 50 10 IHCARN CCN(CC)c1ccc(CN(Cc2ccco2)C(=O)c2ccco2)c(OS(C)(=O)=O)c1 ZINC000037422943 569195602 /nfs/dbraw/zinc/19/56/02/569195602.db2.gz KLIZOOUSCDMUIS-UHFFFAOYSA-N 0 0 446.525 3.900 50 10 IHCARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(OC)c1OCCOc1ccccc1 ZINC000020236537 569357371 /nfs/dbraw/zinc/35/73/71/569357371.db2.gz ARPOXLKMWCRARN-YHYMEAEHSA-N 0 0 449.463 3.612 50 10 IHCARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@H](C)NC(=O)c3ccncc3)CC2)cc1 ZINC000020289583 569359418 /nfs/dbraw/zinc/35/94/18/569359418.db2.gz CZTKOBBWZNKJNP-FDDCHVKYSA-N 0 0 436.581 3.834 50 10 IHCARN COC(=O)Cc1c(C)c2ccc([O-])c(C[NH+]3CCC(Cc4ccccc4)CC3)c2oc1=O ZINC000095480629 569373954 /nfs/dbraw/zinc/37/39/54/569373954.db2.gz OHJLFBSVGCEVNO-UHFFFAOYSA-N 0 0 435.520 3.977 50 10 IHCARN COc1ccc(C(=O)NC[C@H](c2ccco2)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056945953 569428103 /nfs/dbraw/zinc/42/81/03/569428103.db2.gz MARUUGRTLZZPEC-HSZRJFAPSA-N 0 0 435.524 3.590 50 10 IHCARN COc1ccc(N2CCN(Cc3csc(CC(=O)Nc4ccc(C)cc4)n3)CC2)cc1 ZINC000057270870 569430326 /nfs/dbraw/zinc/43/03/26/569430326.db2.gz XRDGZBNBTHHGMS-UHFFFAOYSA-N 0 0 436.581 3.964 50 10 IHCARN CCNc1nc2nnc(SCC(=O)Nc3ccc([C@@H](C)CC)cc3)n2c(NCC)n1 ZINC000003221445 569442014 /nfs/dbraw/zinc/44/20/14/569442014.db2.gz PIGTWKJUJUVDSS-ZDUSSCGKSA-N 0 0 428.566 3.627 50 10 IHCARN CC(NCCc1c[nH]cn1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000008695080 569470215 /nfs/dbraw/zinc/47/02/15/569470215.db2.gz BQFPVIRGCMWTSG-HMMYKYKNSA-N 0 0 428.521 3.877 50 10 IHCARN COc1cc(/C=C2/C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)cc(OC)c1OC ZINC000008721906 569471744 /nfs/dbraw/zinc/47/17/44/569471744.db2.gz DUFYQVXASQKRKB-AIPGXAOUSA-N 0 0 428.514 3.912 50 10 IHCARN CCOC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(C(=O)OC)cc3)C(C(=O)OC)=C2C)cc1 ZINC000008872602 569480941 /nfs/dbraw/zinc/48/09/41/569480941.db2.gz PECVBUVCCAXHHK-ZHZULCJRSA-N 0 0 449.459 3.527 50 10 IHCARN O=C(CN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)NCCc1c[nH]c2ccccc12 ZINC000008970898 569492688 /nfs/dbraw/zinc/49/26/88/569492688.db2.gz YJXJVUKOQJVUKR-YBFXNURJSA-N 0 0 439.537 3.867 50 10 IHCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C2=N)S1 ZINC000009043614 569497851 /nfs/dbraw/zinc/49/78/51/569497851.db2.gz DEXOSGTYBDYAAS-LWIFSIRZSA-N 0 0 425.426 3.893 50 10 IHCARN COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 ZINC000009089921 569501004 /nfs/dbraw/zinc/50/10/04/569501004.db2.gz NGPFGGPMLJEECF-MDWZMJQESA-N 0 0 442.496 3.997 50 10 IHCARN Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)c(Cl)c1 ZINC000009235399 569514108 /nfs/dbraw/zinc/51/41/08/569514108.db2.gz CKYBHPIYCBTIKN-LZYBPNLTSA-N 0 0 432.910 3.923 50 10 IHCARN COc1cc(/C=C2\NC(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1 ZINC000009295842 569520405 /nfs/dbraw/zinc/52/04/05/569520405.db2.gz BUBYRURKUNOXOP-DHDCSXOGSA-N 0 0 433.327 3.724 50 10 IHCARN Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1 ZINC000010188422 569578836 /nfs/dbraw/zinc/57/88/36/569578836.db2.gz ADDVKOZWVFZJNE-VWLOTQADSA-N 0 0 442.563 3.920 50 10 IHCARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(F)c2)N2CCc3ccccc32)cc1 ZINC000010188430 569578890 /nfs/dbraw/zinc/57/88/90/569578890.db2.gz OKRBNJGALFTPQI-XMMPIXPASA-N 0 0 446.526 3.750 50 10 IHCARN COc1ccc(Nc2nc(Cl)nc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000000968744 132236349 /nfs/dbraw/zinc/23/63/49/132236349.db2.gz LSTSTGCNNCPGGM-UHFFFAOYSA-N 0 0 426.908 3.612 50 10 IHCARN Cc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000001819909 132247069 /nfs/dbraw/zinc/24/70/69/132247069.db2.gz GAMSAPBOFWOSAO-WJDWOHSUSA-N 0 0 428.583 3.603 50 10 IHCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)NCc1ccc(NC(=O)c2ccco2)cc1 ZINC000011550608 132338037 /nfs/dbraw/zinc/33/80/37/132338037.db2.gz VSAYJMPRWCXWGJ-UHFFFAOYSA-N 0 0 448.523 3.710 50 10 IHCARN CCCCOc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 ZINC000022733253 520869363 /nfs/dbraw/zinc/86/93/63/520869363.db2.gz GFNWIYUKENMKBS-RUZDIDTESA-N 0 0 437.584 3.661 50 10 IHCARN CCCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S ZINC000033330318 521698266 /nfs/dbraw/zinc/69/82/66/521698266.db2.gz KAHFOVGPFDJSMS-LFIBNONCSA-N 0 0 440.550 3.819 50 10 IHCARN COc1cc(Br)cc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c1O ZINC000012607082 522025622 /nfs/dbraw/zinc/02/56/22/522025622.db2.gz CICOUDXXUDLIQE-YJYMSZOUSA-N 0 0 433.302 3.909 50 10 IHCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc1 ZINC000016769981 523413578 /nfs/dbraw/zinc/41/35/78/523413578.db2.gz VWEYSUNIRJLFME-DJKKODMXSA-N 0 0 442.606 3.981 50 10 IHCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4c(C)noc4C)ccc3C)CC2)cc1 ZINC000021152061 524430200 /nfs/dbraw/zinc/43/02/00/524430200.db2.gz DRYZMWRRNPWYAV-UHFFFAOYSA-N 0 0 441.553 3.786 50 10 IHCARN COc1ccc(N2CCOCC2)cc1NC(=O)c1cc(Br)cc(C)c1OC ZINC000041107643 524441266 /nfs/dbraw/zinc/44/12/66/524441266.db2.gz GYAVHZBPHPJZKR-UHFFFAOYSA-N 0 0 435.318 3.864 50 10 IHCARN Cc1cc(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c(C)n1-c1ccc(Br)cc1 ZINC000022714800 526217679 /nfs/dbraw/zinc/21/76/79/526217679.db2.gz PVOYHEXTLYWCLV-UHFFFAOYSA-N 0 0 430.258 3.809 50 10 IHCARN CC(C)CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCCCC2)SC1=S ZINC000001307440 535064978 /nfs/dbraw/zinc/06/49/78/535064978.db2.gz SQHMKXYAMSNZMV-VBKFSLOCSA-N 0 0 428.583 3.542 50 10 IHCARN CCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCC(C)CC2)SC1=S ZINC000002276222 535262487 /nfs/dbraw/zinc/26/24/87/535262487.db2.gz JIPPWXRDFWRTSZ-VKAVYKQESA-N 0 0 442.610 3.932 50 10 IHCARN CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000013645628 535425889 /nfs/dbraw/zinc/42/58/89/535425889.db2.gz ORIQDPJFRPLPSA-DPOBWDHUSA-N 0 0 442.610 3.706 50 10 IHCARN CN1CCCc2cc([C@@H](CNC(=O)c3ccc(C(F)(F)F)cc3)N3CCOCC3)ccc21 ZINC000013008287 536397777 /nfs/dbraw/zinc/39/77/77/536397777.db2.gz MYSBOJZFZNWDDT-JOCHJYFZSA-N 0 0 447.501 3.891 50 10 IHCARN CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O ZINC000001252491 555687774 /nfs/dbraw/zinc/68/77/74/555687774.db2.gz ILAUYRMNMIOCSP-VKAVYKQESA-N 0 0 436.562 3.570 50 10 IHCARN COc1cc(N(C)C)ccc1/C=C1\NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000002153808 555749911 /nfs/dbraw/zinc/74/99/11/555749911.db2.gz PEDGANATGIGHQI-YBEGLDIGSA-N 0 0 432.343 3.786 50 10 IHCARN COc1ccc(N2CCN(c3nnc(C(=O)NCCC(C)C)c4ccccc43)CC2)cc1 ZINC000034838540 555914848 /nfs/dbraw/zinc/91/48/48/555914848.db2.gz VTHSCFQJOGBHLV-UHFFFAOYSA-N 0 0 433.556 3.741 50 10 IHCARN CSc1nnc2c(n1)O[C@H](c1cc(O)c(O)c(Br)c1)Nc1ccccc1-2 ZINC000009601780 556302674 /nfs/dbraw/zinc/30/26/74/556302674.db2.gz CKYNJISPMXAAQM-OAHLLOKOSA-N 0 0 433.287 3.937 50 10 IHCARN CSc1nsc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)n1 ZINC000009667845 556305198 /nfs/dbraw/zinc/30/51/98/556305198.db2.gz JMYNNLYQFRGSQL-UHFFFAOYSA-N 0 0 427.532 3.766 50 10 IHCARN CNC(=O)NC(=O)CCSc1ncc(-c2ccc(Br)cc2)n1CC(C)C ZINC000032754544 556323692 /nfs/dbraw/zinc/32/36/92/556323692.db2.gz NAWVVERXGMLVSM-UHFFFAOYSA-N 0 0 439.379 3.906 50 10 IHCARN COc1cc(C=C2SC(=S)NC2=O)ccc1OCCOCCOc1cccc(C)c1 ZINC000013940683 556337912 /nfs/dbraw/zinc/33/79/12/556337912.db2.gz ALSHWXPRWDAZEU-ZHZULCJRSA-N 0 0 445.562 3.967 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(Cl)c1 ZINC000012032334 556388836 /nfs/dbraw/zinc/38/88/36/556388836.db2.gz HIVKWYCEOKIXKU-APSNUPSMSA-N 0 0 432.910 3.909 50 10 IHCARN COc1ccc(N2CCN(C(=O)COc3ccc(-c4nc(C(C)C)no4)cc3)CC2)cc1 ZINC000032578812 556405695 /nfs/dbraw/zinc/40/56/95/556405695.db2.gz CLHXLXCNHLJUQI-UHFFFAOYSA-N 0 0 436.512 3.596 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc2oc(=O)ccc2c1 ZINC000013575765 556525622 /nfs/dbraw/zinc/52/56/22/556525622.db2.gz XMOATIWFIZIWBZ-DHDCSXOGSA-N 0 0 428.516 3.694 50 10 IHCARN Cc1cc(C(=O)CN(C)Cc2ccc(Cl)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000016590392 556616831 /nfs/dbraw/zinc/61/68/31/556616831.db2.gz VSSSRRUPGJHDGM-UHFFFAOYSA-N 0 0 445.972 3.710 50 10 IHCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCCC2)SC(=S)N1Cc1ccccc1 ZINC000016741260 556634934 /nfs/dbraw/zinc/63/49/34/556634934.db2.gz GXDYGSLVXQIYTB-JXAWBTAJSA-N 0 0 448.573 3.696 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1Cl)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12 ZINC000018181086 556685745 /nfs/dbraw/zinc/68/57/45/556685745.db2.gz YBJZLDUSZIIPTM-SLFFLAALSA-N 0 0 449.890 3.773 50 10 IHCARN C[C@@H]1CN(c2ccc(CNC(=O)c3csc(-c4ccccn4)n3)cc2F)C[C@@H](C)O1 ZINC000058433044 556787847 /nfs/dbraw/zinc/78/78/47/556787847.db2.gz XLBQZWOAXWXOFP-HUUCEWRRSA-N 0 0 426.517 3.888 50 10 IHCARN COc1cccc([C@@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2ccccc2)c1O ZINC000018045308 557234564 /nfs/dbraw/zinc/23/45/64/557234564.db2.gz TWGRPKZELCYRLM-XJUOHMSHSA-N 0 0 430.460 3.760 50 10 IHCARN Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]23)c1 ZINC000101117309 557256933 /nfs/dbraw/zinc/25/69/33/557256933.db2.gz XFERLAHJCNXKPM-BDTNDASRSA-N 0 0 443.499 3.818 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12 ZINC000101102009 557283240 /nfs/dbraw/zinc/28/32/40/557283240.db2.gz CEOFLJUWINRSDL-HBMCJLEFSA-N 0 0 429.472 3.510 50 10 IHCARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000102712051 557374010 /nfs/dbraw/zinc/37/40/10/557374010.db2.gz NQUPGJZOCGMEGD-KMDXXIMOSA-N 0 0 443.503 3.812 50 10 IHCARN CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2 ZINC000000979350 562919896 /nfs/dbraw/zinc/91/98/96/562919896.db2.gz RIRMEWBXJSINDT-PQNGQFLHSA-N 0 0 438.549 3.737 50 10 IHCARN CCCC1(CCC)NC(=O)N(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O ZINC000003459407 562936167 /nfs/dbraw/zinc/93/61/67/562936167.db2.gz PSZFRKQITWAICB-UHFFFAOYSA-N 0 0 439.512 3.896 50 10 IHCARN C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000008685196 562962409 /nfs/dbraw/zinc/96/24/09/562962409.db2.gz JSSAMZSLPDYSDC-SCLBCKFNSA-N 0 0 439.895 3.967 50 10 aggregator IHCARN C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000008685191 562962411 /nfs/dbraw/zinc/96/24/11/562962411.db2.gz JSSAMZSLPDYSDC-ACJLOTCBSA-N 0 0 439.895 3.967 50 10 aggregator IHCARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(N(CC)CC)cc2)N3)C1 ZINC000004091830 568761964 /nfs/dbraw/zinc/76/19/64/568761964.db2.gz DJKOZFLTIQYWSP-IBGZPJMESA-N 0 0 428.558 3.963 50 10 IHCARN COc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c1OC ZINC000001241661 568774495 /nfs/dbraw/zinc/77/44/95/568774495.db2.gz XGRIZVNCYLFSGG-XNTDXEJSSA-N 0 0 434.926 3.903 50 10 IHCARN C=C1C(N2CCN(c3ccc(OC)cc3)CC2)=NS(=O)(=O)C1c1ccc(Cl)cc1 ZINC000015672081 568803201 /nfs/dbraw/zinc/80/32/01/568803201.db2.gz CAKOWXIXQPTUSX-UHFFFAOYSA-N 0 0 431.945 3.644 50 10 IHCARN C[C@@H]1CN(C2=NC(=O)/C(=C3\c4ccccc4N(Cc4ccccc4)C3=O)S2)C[C@@H](C)O1 ZINC000027026652 568939516 /nfs/dbraw/zinc/93/95/16/568939516.db2.gz DAONFJIDIBOAHM-ZEVGMECHSA-N 0 0 433.533 3.683 50 10 IHCARN O=C(NCc1ccc(N2CCOCC2)cc1)c1csc(-c2ccc(N3CCCC3)nc2)n1 ZINC000065165314 569112974 /nfs/dbraw/zinc/11/29/74/569112974.db2.gz VXYJNJBVTXYMCS-UHFFFAOYSA-N 0 0 449.580 3.572 50 10 IHCARN O=C(NCc1ccc(N2CCOCC2)cc1)c1cccc2c1CCN2C(=O)c1ccccc1 ZINC000065210004 569116560 /nfs/dbraw/zinc/11/65/60/569116560.db2.gz OCIOFPWWXWZLGM-UHFFFAOYSA-N 0 0 441.531 3.656 50 10 IHCARN COc1ccc(N2CCN(c3nc(C(=O)NCc4cc(F)cc(F)c4)cs3)CC2)cc1 ZINC000065211527 569116570 /nfs/dbraw/zinc/11/65/70/569116570.db2.gz KUHDEKAZCAIASH-UHFFFAOYSA-N 0 0 444.507 3.687 50 10 IHCARN CN(Cc1ccc(N2CCCC2)cc1)C(=O)[C@H]1CCCN(c2cnc3nccnc3c2)C1 ZINC000065227152 569118025 /nfs/dbraw/zinc/11/80/25/569118025.db2.gz BGHYXRDOWOAQOH-FQEVSTJZSA-N 0 0 430.556 3.500 50 10 IHCARN O=C1/C(=C/c2ccccc2C(F)(F)F)SC(=S)N1N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000012958927 569305331 /nfs/dbraw/zinc/30/53/31/569305331.db2.gz BEVQWIKXPPOJJL-MFRBPKMGSA-N 0 0 440.468 3.997 50 10 IHCARN Cc1cc(C(=O)N2CCC[C@H]2c2nncn2C)c(C)n1-c1cccc(Br)c1 ZINC000095453608 569368233 /nfs/dbraw/zinc/36/82/33/569368233.db2.gz BNICRWWCAKTNBD-SFHVURJKSA-N 0 0 428.334 3.962 50 10 IHCARN O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)c1c(Cl)nc2ccccn21 ZINC000095953073 569376741 /nfs/dbraw/zinc/37/67/41/569376741.db2.gz NMEIWRMFJOIKJR-UHFFFAOYSA-N 0 0 438.837 3.773 50 10 IHCARN O=C(NCc1ccc(N2CCCCC2)cc1)[C@H]1CCCN(c2cnc3nccnc3c2)C1 ZINC000096387293 569398906 /nfs/dbraw/zinc/39/89/06/569398906.db2.gz KREZGQWXUVBJSU-FQEVSTJZSA-N 0 0 430.556 3.548 50 10 IHCARN CN(C)C(=O)c1cc2c(s1)CC[C@H](C(=O)NCc1ccc(N3CCCCC3)cc1)C2 ZINC000096398243 569399561 /nfs/dbraw/zinc/39/95/61/569399561.db2.gz QQPVPCQRKISVGI-SFHVURJKSA-N 0 0 425.598 3.862 50 10 IHCARN Cc1cc(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003472374 569452132 /nfs/dbraw/zinc/45/21/32/569452132.db2.gz UTZQMZAXZOHQGY-UHFFFAOYSA-N 0 0 445.427 3.969 50 10 IHCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)NCCc1c[nH]c2ccc(Cl)cc12 ZINC000008764275 569474645 /nfs/dbraw/zinc/47/46/45/569474645.db2.gz WQRCTLNBZVILLT-UHFFFAOYSA-N 0 0 426.856 3.549 50 10 biogenic IHCARN COc1cccc(NC(=O)CN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)c1 ZINC000008819360 569477051 /nfs/dbraw/zinc/47/70/51/569477051.db2.gz DEJSMUKGDCKRPE-ZDLGFXPLSA-N 0 0 444.534 3.552 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccc2c(c1)OCO2 ZINC000008819247 569477086 /nfs/dbraw/zinc/47/70/86/569477086.db2.gz NHKCQLDGAMRPSJ-MFOYZWKCSA-N 0 0 430.482 3.784 50 10 IHCARN Cc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000009125870 569504749 /nfs/dbraw/zinc/50/47/49/569504749.db2.gz RRSLPRPOQYEIBJ-UHFFFAOYSA-N 0 0 432.398 3.929 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c(C)n1-c1ccccn1 ZINC000009221439 569512591 /nfs/dbraw/zinc/51/25/91/569512591.db2.gz XZNQOXWOYHRMFE-QHCPKHFHSA-N 0 0 434.521 3.517 50 10 IHCARN C[C@@H](C(=O)N1CCCC[C@@H]1CCO)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000009253628 569516270 /nfs/dbraw/zinc/51/62/70/569516270.db2.gz DJVIYPBCLKBNMV-ULMFOFDQSA-N 0 0 439.002 3.693 50 10 IHCARN C[C@H](C(=O)NCCc1c[nH]c2ccccc12)N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000009429782 569533796 /nfs/dbraw/zinc/53/37/96/569533796.db2.gz XFOWIFPNKZDEBO-VBEHJTROSA-N 0 0 425.535 3.710 50 10 IHCARN CN(C)c1ccc(CNC(=O)c2nnn(-c3ccccc3Cl)c2-c2ccccn2)cc1 ZINC000077199902 569586263 /nfs/dbraw/zinc/58/62/63/569586263.db2.gz VHNGSHCIKSMTTL-UHFFFAOYSA-N 0 0 432.915 3.979 50 10 IHCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(Cn2nnc3ccccc32)cc1 ZINC000009206058 132308482 /nfs/dbraw/zinc/30/84/82/132308482.db2.gz FVEXIIOHAMFISX-UHFFFAOYSA-N 0 0 441.535 3.588 50 10 IHCARN Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(N4CCCCC4)cc3C)C2=O)c1 ZINC000009264810 132311864 /nfs/dbraw/zinc/31/18/64/132311864.db2.gz WGYHUZMAJUECKN-PXLXIMEGSA-N 0 0 432.524 3.825 50 10 IHCARN Cc1ccc(C)n1-c1ccc(C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 ZINC000009716951 132327369 /nfs/dbraw/zinc/32/73/69/132327369.db2.gz HESLRKGUGGVUBZ-UHFFFAOYSA-N 0 0 446.551 3.641 50 10 IHCARN CC[C@@H](C)NC(=O)c1sc2ncnc(N3CCN(c4ccc(OC)cc4)CC3)c2c1C ZINC000010013134 132334023 /nfs/dbraw/zinc/33/40/23/132334023.db2.gz FXBJTIHFFLEBRF-OAHLLOKOSA-N 0 0 439.585 3.863 50 10 IHCARN CN(CCS(=O)(=O)c1cc(Cl)ccc1Cl)Cc1ccc(N2CCOCC2)cc1 ZINC000011193364 132337490 /nfs/dbraw/zinc/33/74/90/132337490.db2.gz FUOMHVPISHTBCP-UHFFFAOYSA-N 0 0 443.396 3.736 50 10 IHCARN CC(C)CC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000022665702 519596057 /nfs/dbraw/zinc/59/60/57/519596057.db2.gz KHFQIHRIJCTMHO-XMMPIXPASA-N 0 0 426.580 3.917 50 10 IHCARN CN1CCc2cc([C@@H](CNC(=O)Cc3cccc4ccccc43)N3CCOCC3)ccc21 ZINC000022733488 523998645 /nfs/dbraw/zinc/99/86/45/523998645.db2.gz QWKRRZPOCHWYFQ-AREMUKBSSA-N 0 0 429.564 3.564 50 10 IHCARN COc1ccc(N2CCN(C(=O)Cn3c(=S)[nH]nc3-c3ccc(Cl)cc3)CC2)cc1 ZINC000012606956 524414186 /nfs/dbraw/zinc/41/41/86/524414186.db2.gz FQWWNJPIGBFYGI-UHFFFAOYSA-N 0 0 443.960 3.618 50 10 IHCARN Cc1cccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1 ZINC000239433072 524535870 /nfs/dbraw/zinc/53/58/70/524535870.db2.gz XELSQRYVFXHJRX-BDTNDASRSA-N 0 0 437.451 3.690 50 10 IHCARN COc1cccc(C(=O)NN2C(=O)/C(=C\c3ccc(OC(F)F)cc3)SC2=S)c1 ZINC000012625414 525823776 /nfs/dbraw/zinc/82/37/76/525823776.db2.gz OOBLVHKVIXRKSL-OQLLNIDSSA-N 0 0 436.461 3.843 50 10 IHCARN Cc1ccc(C(C)(C)C)c(OC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n32)c1 ZINC000021885461 526243470 /nfs/dbraw/zinc/24/34/70/526243470.db2.gz FHZIRGKYDWFHJN-UHFFFAOYSA-N 0 0 438.509 3.981 50 10 IHCARN O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(=O)[nH]c(SCc3ccc(Cl)cc3)nc2N1 ZINC000021784077 527023289 /nfs/dbraw/zinc/02/32/89/527023289.db2.gz VXPDXWUJFDPEJL-ZDUSSCGKSA-N 0 0 429.885 3.601 50 10 IHCARN O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc(OCc2ccccc2)cc1 ZINC000012370056 527447327 /nfs/dbraw/zinc/44/73/27/527447327.db2.gz OWFFATZZLMFXGR-UHFFFAOYSA-N 0 0 427.467 3.656 50 10 IHCARN CCc1cc(C)cc(OCCn2cc(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)c1 ZINC000000666067 555528641 /nfs/dbraw/zinc/52/86/41/555528641.db2.gz PPNHDQKIMIQRRD-UHFFFAOYSA-N 0 0 433.533 3.505 50 10 IHCARN CCN1c2ccccc2/C(=C2/SC(=S)N(c3cc(OC)ccc3OC)C2=O)C1=O ZINC000001091724 555627136 /nfs/dbraw/zinc/62/71/36/555627136.db2.gz NKNCYZRGRWVTRK-ZCXUNETKSA-N 0 0 426.519 3.846 50 10 IHCARN Cc1c(N2C(=O)S/C(=C\c3ccc(N(C)C)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000001210742 555682208 /nfs/dbraw/zinc/68/22/08/555682208.db2.gz RQMJZZKJZHWCTG-RGEXLXHISA-N 0 0 434.521 3.791 50 10 IHCARN CCN1C(=O)/C(=C/c2c(NCc3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000001302000 555689329 /nfs/dbraw/zinc/68/93/29/555689329.db2.gz NFKZJNWNHGCCLA-ATVHPVEESA-N 0 0 436.562 3.836 50 10 IHCARN O=C1/C(=C\c2cccc(Oc3ccccc3)c2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000002361576 555772107 /nfs/dbraw/zinc/77/21/07/555772107.db2.gz NCXYXUNCBNMNPZ-GYZOOYGHSA-N 0 0 431.560 3.867 50 10 IHCARN COc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)cc1 ZINC000008435564 556173364 /nfs/dbraw/zinc/17/33/64/556173364.db2.gz TVADRGJZOLIJCE-HVZAKDRGSA-N 0 0 436.493 3.792 50 10 IHCARN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1Cc1ccccc1 ZINC000009323468 556281397 /nfs/dbraw/zinc/28/13/97/556281397.db2.gz OYXDLJPYIVTVIV-OEAKJJBVSA-N 0 0 442.519 3.993 50 10 IHCARN O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)N(CCO)c1ccccc1 ZINC000009348218 556284046 /nfs/dbraw/zinc/28/40/46/556284046.db2.gz VMCHTMUMBIONGD-SAPNQHFASA-N 0 0 432.592 3.755 50 10 IHCARN Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]12 ZINC000013303241 556502045 /nfs/dbraw/zinc/50/20/45/556502045.db2.gz GYDHLGWHEOWFJH-FSSWDIPSSA-N 0 0 443.499 3.818 50 10 IHCARN COc1ccc(N2CCN(C(=O)NCc3ccc(NC(=O)c4ccco4)cc3)CC2)cc1 ZINC000032893529 556521333 /nfs/dbraw/zinc/52/13/33/556521333.db2.gz HPBRGJJQHPXCKK-UHFFFAOYSA-N 0 0 434.496 3.572 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc2nonc21 ZINC000013573212 556523840 /nfs/dbraw/zinc/52/38/40/556523840.db2.gz WQRNFAGMHVIYTG-UVTDQMKNSA-N 0 0 430.536 3.904 50 10 IHCARN CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2F)o1 ZINC000015799623 556552386 /nfs/dbraw/zinc/55/23/86/556552386.db2.gz LZLHCCCNMRWBMA-PDGQHHTCSA-N 0 0 425.441 3.539 50 10 IHCARN Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)c(C)n1-c1ccc(F)cc1 ZINC000015811976 556553437 /nfs/dbraw/zinc/55/34/37/556553437.db2.gz BLZYWNLWKSJSNG-ZDUSSCGKSA-N 0 0 429.473 3.578 50 10 IHCARN CC(C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCC[C@@H](C)C2)SC1=S ZINC000033404312 556563723 /nfs/dbraw/zinc/56/37/23/556563723.db2.gz LFGAVCDYUODWAP-DSQDWWTGSA-N 0 0 428.583 3.540 50 10 IHCARN N=C1/C(=C\c2ccc(OC(=O)c3ccco3)cc2)C(=O)N=C2SC(N3CCCCC3)=NN21 ZINC000015937002 556566017 /nfs/dbraw/zinc/56/60/17/556566017.db2.gz SGHLYSLWGIJPDJ-PUBJQGJFSA-N 0 0 449.492 3.561 50 10 IHCARN CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCCC2)SC1=S ZINC000016713637 556630659 /nfs/dbraw/zinc/63/06/59/556630659.db2.gz MQMOGLZTGIZTDG-QXPQOBGOSA-N 0 0 428.583 3.603 50 10 IHCARN CC[C@H](C)N1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S ZINC000016728909 556630936 /nfs/dbraw/zinc/63/09/36/556630936.db2.gz STYQLCBBXVVHAK-RERGGYADSA-N 0 0 440.550 3.899 50 10 IHCARN COCCCNC(C)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccc(OC)cc1 ZINC000018062940 556682820 /nfs/dbraw/zinc/68/28/20/556682820.db2.gz ONHFNXDPMWXNNZ-HKWRFOASSA-N 0 0 436.537 3.956 50 10 IHCARN CN(C)c1ccc([C@@H]2NN(Cc3ccccc3)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]23)cc1 ZINC000101938740 556756010 /nfs/dbraw/zinc/75/60/10/556756010.db2.gz GMHYZXHTYPNJHQ-KMDXXIMOSA-N 0 0 432.568 3.500 50 10 IHCARN Cc1cc(C(=O)Cn2c(C(F)(F)F)ccc(C(N)=O)c2=O)c(C)n1-c1ccccc1C ZINC000059271066 556796705 /nfs/dbraw/zinc/79/67/05/556796705.db2.gz NLNQTNSTNDSEQZ-UHFFFAOYSA-N 0 0 431.414 3.565 50 10 IHCARN O=C1Nc2ccc(Br)cc2/C1=C1\SC(=S)N(c2ccc(O)cc2)C1=O ZINC000001908082 556797880 /nfs/dbraw/zinc/79/78/80/556797880.db2.gz FQPYQOBZEIXFES-BUHFOSPRSA-N 0 0 433.308 3.883 50 10 IHCARN COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(N5CCCC5)SC4=NC3=O)c2C)cc1 ZINC000020356332 557010547 /nfs/dbraw/zinc/01/05/47/557010547.db2.gz JWBRVQLFNYSKHX-HRGNJQJKSA-N 0 0 448.552 3.775 50 10 IHCARN CCOC(=O)C1=C(C)SC(c2c(-c3ccc(CC)cc3)[nH]c3[nH]c(=O)[nH]c(=O)c32)C1=O ZINC000046009373 557019706 /nfs/dbraw/zinc/01/97/06/557019706.db2.gz RUEJPMVBDSHTJM-UHFFFAOYSA-N 0 0 439.493 3.693 50 10 IHCARN COc1ccc(N2CCN(c3c4c(nc5nc(-c6ccc(C)cc6)nn53)CCC4)CC2)cc1 ZINC000046022858 557022629 /nfs/dbraw/zinc/02/26/29/557022629.db2.gz SDUHFXRHRMDCTO-UHFFFAOYSA-N 0 0 440.551 3.924 50 10 IHCARN CCNc1nc2nnc(SCC(=O)c3ccccc3SC(F)F)n2c(NCC)n1 ZINC000025579849 557216060 /nfs/dbraw/zinc/21/60/60/557216060.db2.gz QPYMNSHTOHSBNK-UHFFFAOYSA-N 0 0 439.517 3.673 50 10 IHCARN Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000101099876 557283150 /nfs/dbraw/zinc/28/31/50/557283150.db2.gz LLQLPNKAGQWUKU-VSKRKVRLSA-N 0 0 437.451 3.690 50 10 IHCARN O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2c([O-])ccc3cc(-c4ccccc4)c(=O)oc32)C1 ZINC000085387532 557346032 /nfs/dbraw/zinc/34/60/32/557346032.db2.gz VQRWNRTZFBOALJ-FXAWDEMLSA-N 0 0 440.499 3.947 50 10 IHCARN Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000103884156 557442569 /nfs/dbraw/zinc/44/25/69/557442569.db2.gz XMHKKFWTNOYJCC-SXGWCWSVSA-N 0 0 446.217 3.984 50 10 IHCARN COc1cccc(N2C(=O)/C(=C/c3cc4cc5c(cc4[nH]c3=O)OCO5)SC2=S)c1 ZINC000051330807 557507487 /nfs/dbraw/zinc/50/74/87/557507487.db2.gz IWURSGWQTACBQJ-WSVATBPTSA-N 0 0 438.486 3.671 50 10 IHCARN CN(C)c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(=C2CCCC2)C(=O)N3C)cc1 ZINC000045895260 557546512 /nfs/dbraw/zinc/54/65/12/557546512.db2.gz RSIWVVOCCADWMD-UHFFFAOYSA-N 0 0 425.554 3.535 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccc(O)c1 ZINC000001218058 562920947 /nfs/dbraw/zinc/92/09/47/562920947.db2.gz CUAPFCNHLAFJLP-NVNXTCNLSA-N 0 0 449.351 3.995 50 10 IHCARN CCCCOc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)c1 ZINC000008590096 562951476 /nfs/dbraw/zinc/95/14/76/562951476.db2.gz MHCHAGBWKIKBJL-QFIPXVFZSA-N 0 0 444.597 3.761 50 10 IHCARN CCOC(=O)COc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1OC ZINC000001137595 568660791 /nfs/dbraw/zinc/66/07/91/568660791.db2.gz BGRZXGQLCUIMJV-YVLHZVERSA-N 0 0 433.507 3.632 50 10 IHCARN O=C(CN1C(=O)N/C(=C\c2ccc(N3CCCC3)c(F)c2)C1=O)Nc1ccc(Cl)cc1 ZINC000003652549 568753006 /nfs/dbraw/zinc/75/30/06/568753006.db2.gz BQJOJCMPXWVEDD-PDGQHHTCSA-N 0 0 442.878 3.611 50 10 IHCARN COc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3ccc(C)c(C)c3)C4)CC2)cc1 ZINC000015779462 568825053 /nfs/dbraw/zinc/82/50/53/568825053.db2.gz OYYWMHUEFNJBJT-UHFFFAOYSA-N 0 0 443.595 3.987 50 10 IHCARN COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000136172864 568908897 /nfs/dbraw/zinc/90/88/97/568908897.db2.gz UUBLHKKQSQBZJU-KMDXXIMOSA-N 0 0 443.503 3.812 50 10 IHCARN CN(C)c1ccc(/C=c2/sc3nc([C@@H]4[C@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)cc1 ZINC000027024314 568939286 /nfs/dbraw/zinc/93/92/86/568939286.db2.gz ONAVNDPXHCQBMD-XDVHSGBSSA-N 0 0 435.380 3.823 50 10 IHCARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000169712778 569082075 /nfs/dbraw/zinc/08/20/75/569082075.db2.gz HJHKXSHNECMLOX-BILGYAHESA-N 0 0 444.487 3.619 50 10 IHCARN COc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NC3(CCN(C(C)=O)CC3)N2)c1O ZINC000065298183 569132026 /nfs/dbraw/zinc/13/20/26/569132026.db2.gz AQYQGGDNGMUQAQ-FQEVSTJZSA-N 0 0 427.932 3.917 50 10 biogenic IHCARN Cc1cccc2nnc(N3CCC[C@H](C(=O)NCc4ccc(N5CCCCC5)cc4)C3)n21 ZINC000065312307 569133669 /nfs/dbraw/zinc/13/36/69/569133669.db2.gz TZNSOHWKDUIMTE-NRFANRHFSA-N 0 0 432.572 3.561 50 10 IHCARN COc1ccc(-c2nsc3c2NC(=O)C[C@@H]3c2cc(OC)c(O)c(O)c2OC)cc1 ZINC000066088621 569205722 /nfs/dbraw/zinc/20/57/22/569205722.db2.gz CIBOJYQAQQYYAU-CYBMUJFWSA-N 0 0 428.466 3.721 50 10 IHCARN CCCN(CCC)c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCC)C1=O ZINC000002445336 569304390 /nfs/dbraw/zinc/30/43/90/569304390.db2.gz LNUHTHVUVZMYGT-PEZBUJJGSA-N 0 0 430.599 3.932 50 10 IHCARN CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)C(=N)N21 ZINC000020206959 569355866 /nfs/dbraw/zinc/35/58/66/569355866.db2.gz YOLDUBLGXZKSKT-SRRKIXIOSA-N 0 0 442.522 3.594 50 10 IHCARN CCSC1=NSC2=NC(=O)/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C(=N)N12 ZINC000020211065 569356248 /nfs/dbraw/zinc/35/62/48/569356248.db2.gz VSAAJFFLDUKVAW-WOSMYTDYSA-N 0 0 426.483 3.715 50 10 IHCARN Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000002643061 569413960 /nfs/dbraw/zinc/41/39/60/569413960.db2.gz FHRCTHSGWPAXHS-UHFFFAOYSA-N 0 0 442.449 3.875 50 10 IHCARN COc1cc(C(C)=O)ccc1OC[C@@H](O)CN(Cc1ccco1)Cc1ccccc1O ZINC000003342390 569446965 /nfs/dbraw/zinc/44/69/65/569446965.db2.gz CGOJTLQHODCMLN-FQEVSTJZSA-N 0 0 425.481 3.639 50 10 IHCARN CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N(CCO)c2ccccc2)C1=O ZINC000008763471 569474423 /nfs/dbraw/zinc/47/44/23/569474423.db2.gz JVAOEXDDELQTEU-YCJXTATNSA-N 0 0 438.574 3.860 50 10 IHCARN COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc3c(c2)OCO3)C1=O ZINC000008819322 569477098 /nfs/dbraw/zinc/47/70/98/569477098.db2.gz ZJHPEXQPMMGAMX-ZDLGFXPLSA-N 0 0 442.518 3.654 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1-c1ccccc1 ZINC000008898298 569483978 /nfs/dbraw/zinc/48/39/78/569483978.db2.gz QXIHGDCHBAMIRW-RUZDIDTESA-N 0 0 429.476 3.507 50 10 IHCARN CN1C(=O)C(=Cc2ccccc2OCCOc2ccc(C(C)(C)C)cc2)C(=O)N(C)C1=O ZINC000008952151 569489975 /nfs/dbraw/zinc/48/99/75/569489975.db2.gz XTQQLCAHJFLCJU-UHFFFAOYSA-N 0 0 436.508 3.876 50 10 IHCARN O=C1NC(=S)N(CCC2=CCCCC2)C(=O)C1=CNN1CCCC[C@@H]1c1cccnc1 ZINC000008974883 569492949 /nfs/dbraw/zinc/49/29/49/569492949.db2.gz BPYSPHOCVLMALG-XWMMGPHDSA-N 0 0 439.585 3.971 50 10 IHCARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)NC4CC4)[C@H]3C2)cc1 ZINC000245281363 569502096 /nfs/dbraw/zinc/50/20/96/569502096.db2.gz XPCJTMLFAXPWMR-RBBKRZOGSA-N 0 0 445.485 3.860 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCCn1ccnc1 ZINC000009187764 569510480 /nfs/dbraw/zinc/51/04/80/569510480.db2.gz VEBKAYXGTZXVSD-LGMDPLHJSA-N 0 0 449.001 3.724 50 10 IHCARN Cc1ccc(C)n1-c1ccc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1 ZINC000009285720 569519157 /nfs/dbraw/zinc/51/91/57/569519157.db2.gz FSWWIZURERMNNN-UHFFFAOYSA-N 0 0 431.492 3.782 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1cccc2nonc21 ZINC000009353111 569524843 /nfs/dbraw/zinc/52/48/43/569524843.db2.gz YDZBDTMNUUMEPM-GDNBJRDFSA-N 0 0 428.470 3.592 50 10 IHCARN COc1ccc(N2C(=O)/C(=C\c3cc4cc5c(cc4[nH]c3=O)OCO5)SC2=S)cc1 ZINC000009420400 569532688 /nfs/dbraw/zinc/53/26/88/569532688.db2.gz GRTLVZSPZHZDQQ-QGMBQPNBSA-N 0 0 438.486 3.671 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1cccc2nonc21 ZINC000009429302 569533644 /nfs/dbraw/zinc/53/36/44/569533644.db2.gz UHKKVQMRGPKFIB-ZSOIEALJSA-N 0 0 430.898 3.716 50 10 IHCARN COc1ccc(Cn2nnnc2SCC(=O)c2cc(C)n(-c3ccccn3)c2C)cc1 ZINC000009470811 569538924 /nfs/dbraw/zinc/53/89/24/569538924.db2.gz NIVLFRARUNKEES-UHFFFAOYSA-N 0 0 434.525 3.508 50 10 IHCARN CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3cccnc3)c2C)C1=O ZINC000009892778 569572990 /nfs/dbraw/zinc/57/29/90/569572990.db2.gz DWSKYBKMUCFSCD-LPYMAVHISA-N 0 0 443.507 3.583 50 10 IHCARN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 ZINC000010129204 569578040 /nfs/dbraw/zinc/57/80/40/569578040.db2.gz JIKSKSQMYBLDJX-RUZDIDTESA-N 0 0 442.563 3.920 50 10 IHCARN CCOc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3cc(C)ccc3O)C[C@H]21 ZINC000010214527 569579151 /nfs/dbraw/zinc/57/91/51/569579151.db2.gz JUTZUZWCDHOCRU-OAQYLSRUSA-N 0 0 435.524 3.981 50 10 IHCARN CCOc1ccc(/C=C2/SC(N3CCN(c4ccccc4[N+](=O)[O-])CC3)=NC2=O)cc1 ZINC000009086452 132302204 /nfs/dbraw/zinc/30/22/04/132302204.db2.gz HEYIOOMUAFRRJU-HMMYKYKNSA-N 0 0 438.509 3.786 50 10 IHCARN CCOC(=O)[C@@H]1CCCN(c2cc(NCCOC)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009642167 132324511 /nfs/dbraw/zinc/32/45/11/132324511.db2.gz BWCDLITZKDJBMY-OAHLLOKOSA-N 0 0 449.507 3.877 50 10 IHCARN CCOC(=O)CSCCOc1ccc(/C=C2\SC(=S)N(CC)C2=O)cc1OC ZINC000022289182 520808089 /nfs/dbraw/zinc/80/80/89/520808089.db2.gz SMEIRUZJHJZRNW-WJDWOHSUSA-N 0 0 441.596 3.591 50 10 IHCARN CCCCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1 ZINC000020604011 520869678 /nfs/dbraw/zinc/86/96/78/520869678.db2.gz LHJZZZDIXOXPGT-XMMPIXPASA-N 0 0 425.573 3.735 50 10 IHCARN CCN1CC[NH+](Cc2c([O-])ccc3c(C)c(-c4ccc(OC)cc4OC)c(=O)oc32)CC1 ZINC000020611847 521686645 /nfs/dbraw/zinc/68/66/45/521686645.db2.gz GIJFJHHQGQGIRF-UHFFFAOYSA-N 0 0 438.524 3.629 50 10 biogenic IHCARN COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(Cl)c1OC ZINC000001416645 521956371 /nfs/dbraw/zinc/95/63/71/521956371.db2.gz RKYFAWPSZWJZEK-XNTDXEJSSA-N 0 0 434.926 3.903 50 10 IHCARN CN(C)c1ccc(CNC(=O)CCN2c3ccccc3Sc3ncccc3C2=O)cc1 ZINC000020993527 522188908 /nfs/dbraw/zinc/18/89/08/522188908.db2.gz LJFLTZRRKAAYFU-UHFFFAOYSA-N 0 0 432.549 3.966 50 10 IHCARN CN(C)c1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020894620 522215341 /nfs/dbraw/zinc/21/53/41/522215341.db2.gz ROQJROVYFCJUER-UHFFFAOYSA-N 0 0 432.440 3.813 50 10 IHCARN CCc1c(C)nc2nc(-c3ccccc3)nn2c1N1CCN(c2ccc(OC)cc2)CC1 ZINC000020191264 523713327 /nfs/dbraw/zinc/71/33/27/523713327.db2.gz ROSMEYDJSLMNAK-UHFFFAOYSA-N 0 0 428.540 3.997 50 10 IHCARN COc1ccc(N2CCN(C(=O)[C@@H]3Cc4ccccc4N3C(=O)c3ccccc3)CC2)cc1 ZINC000021154991 524417617 /nfs/dbraw/zinc/41/76/17/524417617.db2.gz HGVYQQQPOPQCAE-VWLOTQADSA-N 0 0 441.531 3.616 50 10 IHCARN Cc1cc(C(=O)COC(=O)c2cccnc2-n2cncn2)c(C)n1-c1ccc2c(c1)CCC2 ZINC000012564352 526212991 /nfs/dbraw/zinc/21/29/91/526212991.db2.gz FOPIFGBSTBKZEY-UHFFFAOYSA-N 0 0 441.491 3.598 50 10 IHCARN O=C(C1=CN(c2ccc3c(c2)OCCO3)c2cc(Cl)ccc2S1(=O)=O)N1CCCC1 ZINC000035527525 526276347 /nfs/dbraw/zinc/27/63/47/526276347.db2.gz PWEFDNMAMJADOB-UHFFFAOYSA-N 0 0 446.912 3.500 50 10 IHCARN CCNc1cc(N2CCN(C3CCCCC3)CC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000009130721 535522248 /nfs/dbraw/zinc/52/22/48/535522248.db2.gz OYOSFGXKGSEHEV-UHFFFAOYSA-N 0 0 432.568 3.931 50 10 IHCARN COc1ccc(N2CCN(C(=O)COc3cc(C)c(Br)c(C)c3)CC2)cc1 ZINC000002398514 536682489 /nfs/dbraw/zinc/68/24/89/536682489.db2.gz TZHYVKVOTCBXAJ-UHFFFAOYSA-N 0 0 433.346 3.802 50 10 IHCARN CCN(CC)c1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)cc1 ZINC000000706403 555544698 /nfs/dbraw/zinc/54/46/98/555544698.db2.gz KGUOQMOGTPCDGA-QFIPXVFZSA-N 0 0 437.496 3.633 50 10 IHCARN O=C(NN1C(=O)/C(=C/c2cccc(O)c2)SC1=S)c1ccc(Br)cc1 ZINC000001196526 555676982 /nfs/dbraw/zinc/67/69/82/555676982.db2.gz RYSFRWTVHUMZAQ-ZROIWOOFSA-N 0 0 435.324 3.701 50 10 IHCARN COc1cccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2Cc2ccco2)c1 ZINC000001274827 555688740 /nfs/dbraw/zinc/68/87/40/555688740.db2.gz CJIBZAGHUXFOQK-UHFFFAOYSA-N 0 0 437.477 3.981 50 10 IHCARN CCCCCOc1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000002208980 555758097 /nfs/dbraw/zinc/75/80/97/555758097.db2.gz YXXCNNOVFOFECN-YHZJOHHESA-N 0 0 425.597 3.644 50 10 IHCARN COc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OCc1ccccn1 ZINC000006181212 556079467 /nfs/dbraw/zinc/07/94/67/556079467.db2.gz WTFRPQCJLMLGGW-RIYZIHGNSA-N 0 0 437.340 3.921 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000002967090 556154547 /nfs/dbraw/zinc/15/45/47/556154547.db2.gz SUHQDLTVOCIPEA-PDGQHHTCSA-N 0 0 446.506 3.892 50 10 IHCARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O ZINC000008396011 556163284 /nfs/dbraw/zinc/16/32/84/556163284.db2.gz PBHGTRGHOYQHND-RSYJBZMQSA-N 0 0 427.320 3.503 50 10 IHCARN COc1cccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3OC)SC2=S)c1 ZINC000008432978 556172441 /nfs/dbraw/zinc/17/24/41/556172441.db2.gz DEQLVHGXXLBMEJ-PDGQHHTCSA-N 0 0 428.535 3.934 50 10 IHCARN O=C(Nc1ccccc1)C1=NN(c2ccccc2)/C(=C2\C(=O)NN=C2c2ccccc2)S1 ZINC000008636962 556194970 /nfs/dbraw/zinc/19/49/70/556194970.db2.gz PHPOFHSCWPNFLO-LYBHJNIJSA-N 0 0 439.500 3.938 50 10 IHCARN Cc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc2n1CCOc1cccc(C)c1 ZINC000013898937 556330906 /nfs/dbraw/zinc/33/09/06/556330906.db2.gz LXYTUCWFZIHOQX-UHFFFAOYSA-N 0 0 431.492 3.771 50 10 IHCARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000013041846 556448128 /nfs/dbraw/zinc/44/81/28/556448128.db2.gz LMQQMRDVVYEQLV-UHFFFAOYSA-N 0 0 437.565 3.549 50 10 IHCARN C[C@@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000013572413 556522901 /nfs/dbraw/zinc/52/29/01/556522901.db2.gz AJIUFKZAQMWROJ-CYUIRQCWSA-N 0 0 446.981 3.994 50 10 IHCARN O=C1/C(=C/c2ccc(-c3ccccc3Cl)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000013646606 556543879 /nfs/dbraw/zinc/54/38/79/556543879.db2.gz VRACRGSGKJNZNS-RCEBRVLHSA-N 0 0 439.967 3.988 50 10 IHCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)C[C@H](c1cccc(OC)c1O)N2 ZINC000015830184 556554694 /nfs/dbraw/zinc/55/46/94/556554694.db2.gz RMLXICTXVNAQCQ-LJQANCHMSA-N 0 0 439.512 3.579 50 10 biogenic IHCARN CCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCCC2)SC1=S ZINC000033352491 556562587 /nfs/dbraw/zinc/56/25/87/556562587.db2.gz MMWBRRYHOXGJDC-DTQAZKPQSA-N 0 0 428.583 3.604 50 10 IHCARN Cc1nc[nH]c1CSCCNC(=O)c1ccc2c(c1)NC(=O)C(=Cc1ccccc1)O2 ZINC000032984098 556603248 /nfs/dbraw/zinc/60/32/48/556603248.db2.gz OYAQPFZTZBWTOH-NHDPSOOVSA-N 0 0 434.521 3.753 50 10 IHCARN O=c1cccc2n1C[C@@H]1C[C@H]2C[N@H+](Cc2c([O-])ccc3cc(-c4ccccc4)c(=O)oc32)C1 ZINC000011865353 556664709 /nfs/dbraw/zinc/66/47/09/556664709.db2.gz VQRWNRTZFBOALJ-XLIONFOSSA-N 0 0 440.499 3.947 50 10 biogenic IHCARN CN(C)c1ccc([C@H]2N[C@@H](c3ccc(N(C)C)cc3)[C@@H]([N+](=O)[O-])C(C)(C)[C@H]2[N+](=O)[O-])cc1 ZINC000033929628 556742389 /nfs/dbraw/zinc/74/23/89/556742389.db2.gz AZYNBZDCAGSMDT-ZDNVTZCJSA-N 0 0 441.532 3.521 50 10 IHCARN Cn1ccnc1C(=O)c1ccc(NC(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)cc1 ZINC000058108128 556758710 /nfs/dbraw/zinc/75/87/10/556758710.db2.gz QIBPPADZBHHDIE-FQEVSTJZSA-N 0 0 434.496 3.570 50 10 IHCARN COc1ccc(N2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)cc1 ZINC000058173550 556768918 /nfs/dbraw/zinc/76/89/18/556768918.db2.gz FXHCOHNVXITZAY-UHFFFAOYSA-N 0 0 429.318 3.830 50 10 IHCARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000020356282 557010579 /nfs/dbraw/zinc/01/05/79/557010579.db2.gz UGKNBQNZELQLQN-YFGLPBLDSA-N 0 0 436.516 3.906 50 10 IHCARN O=C(C1=CN(c2ccc(Br)cc2)c2ccccc2S1(=O)=O)N1CCCC1 ZINC000049003783 557091723 /nfs/dbraw/zinc/09/17/23/557091723.db2.gz DADHYGGMGAZGSS-UHFFFAOYSA-N 0 0 433.327 3.838 50 10 IHCARN CCSC1=NSC2=NC(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)C(=N)N12 ZINC000004761581 557091908 /nfs/dbraw/zinc/09/19/08/557091908.db2.gz SKEVINVYPRRWSA-OIAJVEJOSA-N 0 0 438.376 3.845 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3ccc(-c4nccnc4N4CCCC4)cc3)CC2)cc1 ZINC000033313070 557097914 /nfs/dbraw/zinc/09/79/14/557097914.db2.gz XWQQUCDOVRWBJE-UHFFFAOYSA-N 0 0 443.551 3.715 50 10 IHCARN CN(C)c1ccc(CN(C)C(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1 ZINC000023744411 557113678 /nfs/dbraw/zinc/11/36/78/557113678.db2.gz LEOPSYAZUMZXDR-UHFFFAOYSA-N 0 0 427.504 3.821 50 10 IHCARN CCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCCCC2)SC1=S ZINC000033344909 557122246 /nfs/dbraw/zinc/12/22/46/557122246.db2.gz ZGCJQYPKLXRCNO-GHRIWEEISA-N 0 0 442.610 3.995 50 10 IHCARN CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000017995331 557137647 /nfs/dbraw/zinc/13/76/47/557137647.db2.gz SPBHEXMNDBGNAL-LAHQVWKISA-N 0 0 442.610 3.706 50 10 IHCARN COc1ccc(-n2c(C)cc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)c2C)cc1 ZINC000025458410 557211183 /nfs/dbraw/zinc/21/11/83/557211183.db2.gz PETLQWJKBISINL-JOCHJYFZSA-N 0 0 439.581 3.968 50 10 IHCARN CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000026458743 557241533 /nfs/dbraw/zinc/24/15/33/557241533.db2.gz ORIQDPJFRPLPSA-SRDPGZLCSA-N 0 0 442.610 3.706 50 10 IHCARN CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000026532105 557243175 /nfs/dbraw/zinc/24/31/75/557243175.db2.gz UYFCZDSUPGOAJS-CFUNFGEESA-N 0 0 442.610 3.788 50 10 IHCARN CC(=O)c1ccc(-c2ccc(C=C3SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)o2)cc1 ZINC000027017894 557254242 /nfs/dbraw/zinc/25/42/42/557254242.db2.gz XBNNJHIIVOUCRE-PACYTGELSA-N 0 0 447.559 3.538 50 10 IHCARN CCC(NCCc1c[nH]cn1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100432893 557261354 /nfs/dbraw/zinc/26/13/54/557261354.db2.gz PEEXQWUFSWCKPL-QINSGFPZSA-N 0 0 434.447 3.781 50 10 IHCARN CCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000027530537 557263748 /nfs/dbraw/zinc/26/37/48/557263748.db2.gz CTHISFFBOLAWQH-GZTJUZNOSA-N 0 0 443.506 3.833 50 10 IHCARN CCCCN1C(=O)C(=CN=c2[nH]c3ccccc3[nH]2)C(=O)N(CCc2ccccc2)C1=O ZINC000105592605 557509070 /nfs/dbraw/zinc/50/90/70/557509070.db2.gz BZXGFRAFLPTOFW-VLGSPTGOSA-N 0 0 431.496 3.692 50 10 IHCARN CN(C)c1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000008614974 562959647 /nfs/dbraw/zinc/95/96/47/562959647.db2.gz WOHAYRDTSRZSIN-UHFFFAOYSA-N 0 0 432.440 3.813 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCc1ccc(O)cc1 ZINC000009429833 562970616 /nfs/dbraw/zinc/97/06/16/562970616.db2.gz BJIWHFMWJHNPMZ-AQTBWJFISA-N 0 0 446.981 3.996 50 10 IHCARN COc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)c1OC ZINC000001028569 568653463 /nfs/dbraw/zinc/65/34/63/568653463.db2.gz OVCXFSBCBLFUIP-XNTDXEJSSA-N 0 0 434.926 3.903 50 10 IHCARN CCCN(CCC)c1ccc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000032099474 568780546 /nfs/dbraw/zinc/78/05/46/568780546.db2.gz YRHDYTIBPXVLNB-JWGURIENSA-N 0 0 440.569 3.767 50 10 IHCARN Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N(C)C)c(Br)c3)C2=O)c1 ZINC000016269097 568875419 /nfs/dbraw/zinc/87/54/19/568875419.db2.gz ITTNUDIALFRMGE-MHWRWJLKSA-N 0 0 442.313 3.798 50 10 IHCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)OCc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000033721623 568896198 /nfs/dbraw/zinc/89/61/98/568896198.db2.gz FASPQQZYUNFCAX-LICLKQGHSA-N 0 0 444.490 3.548 50 10 IHCARN COc1ccc(N2CCN(S(=O)(=O)c3c(C)sc(C)c3-c3ccno3)CC2)cc1 ZINC000064845201 568972068 /nfs/dbraw/zinc/97/20/68/568972068.db2.gz OVSNDAHTAIOBOV-UHFFFAOYSA-N 0 0 433.555 3.539 50 10 IHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4onc(C)c4C)s3)CC2)cc1 ZINC000065031364 569091429 /nfs/dbraw/zinc/09/14/29/569091429.db2.gz AWOIPJGQMKWRPM-UHFFFAOYSA-N 0 0 433.555 3.539 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3ccc(NC(C)=O)cc3N3CCCCC3)CC2)cc1 ZINC000065165794 569113035 /nfs/dbraw/zinc/11/30/35/569113035.db2.gz USOWLTXILIRYLF-UHFFFAOYSA-N 0 0 436.556 3.606 50 10 IHCARN CCOc1cccc([C@H]2CC(c3cccc(OC)c3)=NC3(CCN(C(C)=O)CC3)N2)c1O ZINC000065298416 569132025 /nfs/dbraw/zinc/13/20/25/569132025.db2.gz JTCKNRIJAJVXKL-JOCHJYFZSA-N 0 0 437.540 3.662 50 10 biogenic IHCARN CN(C)c1ccc([C@H]2Nc3ccccc3C(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003641595 569211941 /nfs/dbraw/zinc/21/19/41/569211941.db2.gz MKFSAOVMEASYJP-NRFANRHFSA-N 0 0 431.452 3.572 50 10 IHCARN COc1ccc(-c2nc3ccccc3c(=O)n2NCc2ccc(N(C)C)cc2)cc1OC ZINC000027531379 569266019 /nfs/dbraw/zinc/26/60/19/569266019.db2.gz MVMCYNGCPJXSMS-UHFFFAOYSA-N 0 0 430.508 3.890 50 10 IHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N21 ZINC000002441974 569304254 /nfs/dbraw/zinc/30/42/54/569304254.db2.gz KCGUUCAKPQAXQF-LDVJMBRRSA-N 0 0 444.531 3.696 50 10 IHCARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1cccc(C)c1 ZINC000020235891 569357246 /nfs/dbraw/zinc/35/72/46/569357246.db2.gz KRISDCRXVQJZJM-OTXCQBAASA-N 0 0 433.464 3.912 50 10 IHCARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1cccc(OC)c1 ZINC000020236622 569357360 /nfs/dbraw/zinc/35/73/60/569357360.db2.gz XFTIIGQRLIHGEG-LWCDXBROSA-N 0 0 447.447 3.763 50 10 IHCARN COc1ccc2ccc(O)c(CN3CCN(S(=O)(=O)/C=C\c4ccccc4)CC3)c2c1 ZINC000096298633 569392016 /nfs/dbraw/zinc/39/20/16/569392016.db2.gz CETIDIVELLOUJN-WJDWOHSUSA-N 0 0 438.549 3.672 50 10 IHCARN CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)n1 ZINC000002634913 569412939 /nfs/dbraw/zinc/41/29/39/569412939.db2.gz OMAGGOLISXOTBX-UHFFFAOYSA-N 0 0 439.537 3.876 50 10 IHCARN Cc1cc(C(=O)CSc2nnc(C(F)(F)F)n2C)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003326512 569446188 /nfs/dbraw/zinc/44/61/88/569446188.db2.gz XHLHXCWZNACCHG-UHFFFAOYSA-N 0 0 438.431 3.945 50 10 IHCARN C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000008779817 569475591 /nfs/dbraw/zinc/47/55/91/569475591.db2.gz PUEYXWHTVVVONK-INIZCTEOSA-N 0 0 440.613 3.785 50 10 IHCARN COc1ccc(NC(=O)CN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)cc1 ZINC000008819361 569477060 /nfs/dbraw/zinc/47/70/60/569477060.db2.gz LSJNGRSGXAOJNQ-WQRHYEAKSA-N 0 0 444.534 3.552 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCC(C)CC3)C2=O)cc1OC ZINC000008819472 569477074 /nfs/dbraw/zinc/47/70/74/569477074.db2.gz CPBQSLJIOLBVDI-RGEXLXHISA-N 0 0 448.610 3.944 50 10 IHCARN O=C1/C(=C\c2ccco2)SC(=S)N1CCN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000008838248 569478320 /nfs/dbraw/zinc/47/83/20/569478320.db2.gz WGIHPKRSVCOPLZ-UTLPMFLDSA-N 0 0 448.572 3.975 50 10 IHCARN CCn1c2ccccc2c2cc(NC=C3C(=O)N([C@H]4CCS(=O)(=O)C4)N=C3C)ccc21 ZINC000008993246 569495450 /nfs/dbraw/zinc/49/54/50/569495450.db2.gz RJVDGUIVUNJRCZ-NNIWKIFQSA-N 0 0 436.537 3.515 50 10 IHCARN CCc1cc(=O)[nH]c(-c2cccc(NC(=O)N(Cc3ccccc3O)C[C@@H]3CCCO3)c2)n1 ZINC000069535300 569506875 /nfs/dbraw/zinc/50/68/75/569506875.db2.gz TUTWIHLHMXURCW-NRFANRHFSA-N 0 0 448.523 3.918 50 10 IHCARN C[C@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000009215823 569512055 /nfs/dbraw/zinc/51/20/55/569512055.db2.gz WSJOZDVTHRADJK-FDIDITGRSA-N 0 0 446.981 3.994 50 10 IHCARN CCOCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)CC)C1=O ZINC000009427750 569533423 /nfs/dbraw/zinc/53/34/23/569533423.db2.gz LMLJLNAYBHBUHF-DSDLTIFZSA-N 0 0 446.598 3.533 50 10 IHCARN COc1cccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\SC(=S)N(C)C2=O)c1 ZINC000009553821 569546736 /nfs/dbraw/zinc/54/67/36/569546736.db2.gz WWDFLMPDORZIQP-WQRHYEAKSA-N 0 0 446.506 3.892 50 10 IHCARN Cc1cc(-c2csc(NC(=O)C3=NN(C)C(=O)CC3)n2)c(C)n1-c1ccc(F)cc1 ZINC000009658915 569556565 /nfs/dbraw/zinc/55/65/65/569556565.db2.gz LSWQCCSAMPRKNB-UHFFFAOYSA-N 0 0 425.489 3.903 50 10 IHCARN CCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCC(C)CC2)SC1=S ZINC000001240521 132240661 /nfs/dbraw/zinc/24/06/61/132240661.db2.gz NCPNJPNZKAUVHH-LGMDPLHJSA-N 0 0 442.610 3.850 50 10 IHCARN CCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCCCC2)SC1=S ZINC000001297521 132241444 /nfs/dbraw/zinc/24/14/44/132241444.db2.gz BPOLABXTSUIDDC-VBKFSLOCSA-N 0 0 428.583 3.604 50 10 IHCARN CN1CCN(c2cc(Nc3ccc(F)cc3)c3c(c2N)C(=O)c2ccccc2C3=O)CC1 ZINC000008974461 132299213 /nfs/dbraw/zinc/29/92/13/132299213.db2.gz XGIQRVKKOVSGRD-UHFFFAOYSA-N 0 0 430.483 3.679 50 10 IHCARN COc1ccc(Nc2cc(N3CCOCC3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000008974914 132299431 /nfs/dbraw/zinc/29/94/31/132299431.db2.gz WYGOUKLHTKWTPI-UHFFFAOYSA-N 0 0 429.476 3.633 50 10 IHCARN COc1ccc(Nc2cc(N3CCN(C)CC3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000009130424 132305928 /nfs/dbraw/zinc/30/59/28/132305928.db2.gz LAJGIMIBWMVXGJ-UHFFFAOYSA-N 0 0 442.519 3.548 50 10 IHCARN Cc1noc(C)c1COc1cccc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)c1 ZINC000009221397 132309477 /nfs/dbraw/zinc/30/94/77/132309477.db2.gz IKAABWBKAQSNHB-UHFFFAOYSA-N 0 0 435.524 3.979 50 10 IHCARN CCCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2OC)C(=O)N(c2ccccc2)C1=S ZINC000009442255 132317955 /nfs/dbraw/zinc/31/79/55/132317955.db2.gz GNACTGZWYBMKJA-SFQUDFHCSA-N 0 0 440.521 3.666 50 10 IHCARN C[C@@H](C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)N1CCN(c2ccccc2)CC1 ZINC000013038661 132342977 /nfs/dbraw/zinc/34/29/77/132342977.db2.gz VMFRXSYMNBVNOD-SFHVURJKSA-N 0 0 439.515 3.611 50 10 IHCARN Cc1cc(C(=O)CN2CCCc3cc(C)ccc32)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000013058423 132343708 /nfs/dbraw/zinc/34/37/08/132343708.db2.gz PQYNGBSHBGCGTB-UHFFFAOYSA-N 0 0 437.565 3.685 50 10 IHCARN Cc1ccc(Nc2cc(N3CCN(C)CC3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000013592320 132351426 /nfs/dbraw/zinc/35/14/26/132351426.db2.gz NXCCXYYWOMZNQP-UHFFFAOYSA-N 0 0 426.520 3.848 50 10 IHCARN COc1cc(Br)cc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c1O ZINC000012607078 522028060 /nfs/dbraw/zinc/02/80/60/522028060.db2.gz CICOUDXXUDLIQE-DJJJIMSYSA-N 0 0 433.302 3.909 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3cnn(-c4cccc(C)c4)c3-n3cccc3)CC2)cc1 ZINC000020980037 524420451 /nfs/dbraw/zinc/42/04/51/524420451.db2.gz XVCCQQGVVFJNIY-UHFFFAOYSA-N 0 0 441.535 3.942 50 10 IHCARN COc1ccc(N2CCN(CC(=O)N3c4cc5c(cc4C(C)=CC3(C)C)OCO5)CC2)cc1 ZINC000334160394 524423578 /nfs/dbraw/zinc/42/35/78/524423578.db2.gz CQDWUOUPTFGMMM-UHFFFAOYSA-N 0 0 449.551 3.775 50 10 IHCARN COc1ccc(N2CCN(CC(=O)c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)CC2)cc1 ZINC000012608697 524424030 /nfs/dbraw/zinc/42/40/30/524424030.db2.gz NPHBATGBMXBOKV-UHFFFAOYSA-N 0 0 447.535 3.836 50 10 IHCARN COc1ccc(N2CCN(CCCNc3c(=O)c(=O)c3-c3ccc(C(C)C)cc3)CC2)cc1 ZINC000020510293 524425043 /nfs/dbraw/zinc/42/50/43/524425043.db2.gz JHQYWOVLCHKZRU-UHFFFAOYSA-N 0 0 447.579 3.706 50 10 IHCARN COc1ccc2c(c1)CCCN2CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F ZINC000021333403 525513636 /nfs/dbraw/zinc/51/36/36/525513636.db2.gz JGGCKYXCCHSZSA-IBGZPJMESA-N 0 0 433.430 3.754 50 10 IHCARN COc1cccc(/C=C\C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1 ZINC000033504239 525769645 /nfs/dbraw/zinc/76/96/45/525769645.db2.gz KUZWYULKDBAPKY-XFXZXTDPSA-N 0 0 441.439 3.666 50 10 IHCARN CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000013646237 535425796 /nfs/dbraw/zinc/42/57/96/535425796.db2.gz SPBHEXMNDBGNAL-SCUCTCNRSA-N 0 0 442.610 3.706 50 10 IHCARN COc1ccc(N2CCN(C(=O)CN(Cc3ccco3)Cc3cccs3)CC2)cc1 ZINC000007360303 536680495 /nfs/dbraw/zinc/68/04/95/536680495.db2.gz DOGGHOQRWKFNCD-UHFFFAOYSA-N 0 0 425.554 3.701 50 10 IHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3Cl)CC2)cc1 ZINC000000665385 536700799 /nfs/dbraw/zinc/70/07/99/536700799.db2.gz AMYSBQORAGDVDD-UHFFFAOYSA-N 0 0 431.341 3.522 50 10 IHCARN CN1C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)NC1=S ZINC000000658519 555526058 /nfs/dbraw/zinc/52/60/58/555526058.db2.gz QFOSNJZLETWKAF-YRNVUSSQSA-N 0 0 436.243 3.714 50 10 IHCARN CN(C)c1ccc([C@@H]2N(C(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 ZINC000001063315 555616982 /nfs/dbraw/zinc/61/69/82/555616982.db2.gz HDVXGNRLVXIEKY-HSZRJFAPSA-N 0 0 435.549 3.598 50 10 IHCARN O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1cccc(O)c1 ZINC000001218057 555684805 /nfs/dbraw/zinc/68/48/05/555684805.db2.gz CUAPFCNHLAFJLP-OVCLIPMQSA-N 0 0 449.351 3.995 50 10 IHCARN Cc1ccc(CNc2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000002390530 555775262 /nfs/dbraw/zinc/77/52/62/555775262.db2.gz SNUWYRMKGZFKJW-BOPFTXTBSA-N 0 0 436.562 3.754 50 10 IHCARN COCCCN1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3F)C2=O)SC1=S ZINC000002695961 556121441 /nfs/dbraw/zinc/12/14/41/556121441.db2.gz YYLIFRWDMPBCNE-HNENSFHCSA-N 0 0 442.537 3.980 50 10 IHCARN COc1cc(/C=C2/C(C)=NN(c3ccc(C(=O)OC(C)C)cc3)C2=O)ccc1OC(C)=O ZINC000008443097 556178029 /nfs/dbraw/zinc/17/80/29/556178029.db2.gz ALLMKAGDJGBGPI-NDENLUEZSA-N 0 0 436.464 3.992 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)cc(OC)c1OC ZINC000009190114 556252968 /nfs/dbraw/zinc/25/29/68/556252968.db2.gz BIUBHDHAAVGMLI-NVMNQCDNSA-N 0 0 445.518 3.843 50 10 IHCARN COC(=O)CC1=NN(c2ccccc2)C(=O)C1=C(C)NCCc1c[nH]c2ccc(OC)cc12 ZINC000009356322 556285103 /nfs/dbraw/zinc/28/51/03/556285103.db2.gz LXOHTBZNQSLEBT-JLPGSUDCSA-N 0 0 446.507 3.549 50 10 IHCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)cc1 ZINC000009373470 556286453 /nfs/dbraw/zinc/28/64/53/556286453.db2.gz WSPVJSBJUKDKEF-UHFFFAOYSA-N 0 0 447.520 3.831 50 10 IHCARN CC(C)CNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C2CCCC2)C1=O ZINC000013714612 556286726 /nfs/dbraw/zinc/28/67/26/556286726.db2.gz UJPSHWNCGRXGTH-WJDWOHSUSA-N 0 0 428.583 3.906 50 10 IHCARN O=C1N=C(N2CCOCC2)S/C1=C1/c2ccccc2N(Cc2ccc(Cl)cc2)C1=O ZINC000013774547 556306919 /nfs/dbraw/zinc/30/69/19/556306919.db2.gz OIIVHBUPLVGNHG-HNENSFHCSA-N 0 0 439.924 3.560 50 10 IHCARN O=C(Cn1cc(/C=C2/SC(N3CCOCC3)=NC2=O)c2ccccc21)Nc1ccccc1 ZINC000013915829 556332437 /nfs/dbraw/zinc/33/24/37/556332437.db2.gz QIFGKDNVSVIKNS-KGENOOAVSA-N 0 0 446.532 3.583 50 10 IHCARN CCN(CC)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2ccccc2)cc1 ZINC000011859248 556367811 /nfs/dbraw/zinc/36/78/11/556367811.db2.gz WHMDNAXBUHFIIE-BBTUJRGHSA-N 0 0 435.446 3.637 50 10 IHCARN CC(C)[C@H](C(=O)N1CCCC[C@H]1CCO)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000013573807 556524052 /nfs/dbraw/zinc/52/40/52/556524052.db2.gz ZAYGZKPTQRIXQK-MZJNGDHJSA-N 0 0 438.640 3.737 50 10 IHCARN COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(/C=C2\SC(=S)N(C)C2=O)c1 ZINC000016212761 556590917 /nfs/dbraw/zinc/59/09/17/556590917.db2.gz SMAVJLPPUBDEJJ-BOPFTXTBSA-N 0 0 435.548 3.602 50 10 IHCARN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(C)n1-c1ccccc1 ZINC000033756764 556630777 /nfs/dbraw/zinc/63/07/77/556630777.db2.gz MTAVZTDTGDJNKC-HYARGMPZSA-N 0 0 428.492 3.934 50 10 IHCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCCCC2)SC1=S ZINC000016741569 556635427 /nfs/dbraw/zinc/63/54/27/556635427.db2.gz XATQUBSMDIRSMN-UHVIJJLKSA-N 0 0 442.610 3.993 50 10 IHCARN O=C(NCc1ccc(N2CCOCC2)cc1)c1cc2c(cc(Br)cc2F)[nH]1 ZINC000058392116 556784784 /nfs/dbraw/zinc/78/47/84/556784784.db2.gz ZQCSWOJYEAAADC-UHFFFAOYSA-N 0 0 432.293 3.836 50 10 IHCARN Cc1cc2c(n1-c1cccc(C(F)(F)F)c1)CCC[C@@H]2NC(=O)CN1CSCC1=O ZINC000058434173 556788255 /nfs/dbraw/zinc/78/82/55/556788255.db2.gz QPOXOYCHEIONTD-KRWDZBQOSA-N 0 0 437.487 3.831 50 10 IHCARN CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(OCc2ccccc2)cc1 ZINC000019925506 556944662 /nfs/dbraw/zinc/94/46/62/556944662.db2.gz ZOLMLDTVICAKKD-HAHDFKILSA-N 0 0 447.516 3.719 50 10 IHCARN CC1=NN(c2ccc(Br)cc2C)C(=O)C1=CNc1ccc2[nH]c(=O)[nH]c2c1 ZINC000020036808 556970458 /nfs/dbraw/zinc/97/04/58/556970458.db2.gz RUSSKOOTPUGQFB-ZROIWOOFSA-N 0 0 426.274 3.646 50 10 IHCARN CCOC(=O)c1cccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccccc32)c1 ZINC000048988467 557083146 /nfs/dbraw/zinc/08/31/46/557083146.db2.gz REIKCFONCBGTDJ-UHFFFAOYSA-N 0 0 440.521 3.643 50 10 IHCARN COCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NC1=S ZINC000098086697 557122284 /nfs/dbraw/zinc/12/22/84/557122284.db2.gz LRASNYRICOGLGK-FMIVXFBMSA-N 0 0 425.293 3.527 50 10 IHCARN Cc1ccccc1OCCCn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 ZINC000002994241 557134764 /nfs/dbraw/zinc/13/47/64/557134764.db2.gz PFBYRDYTRQGNTB-UHFFFAOYSA-N 0 0 431.492 3.853 50 10 IHCARN Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2)OC32C(=O)c3ccccc3C2=O)c1 ZINC000095470305 557157171 /nfs/dbraw/zinc/15/71/71/557157171.db2.gz XELSQRYVFXHJRX-FKBYEOEOSA-N 0 0 437.451 3.690 50 10 IHCARN COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)c1O ZINC000101065892 557221808 /nfs/dbraw/zinc/22/18/08/557221808.db2.gz SYPBHEQVTDEXFB-VWPQPMDRSA-N 0 0 434.423 3.591 50 10 IHCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccccc3C)C2=O)cc1OC ZINC000027530594 557264080 /nfs/dbraw/zinc/26/40/80/557264080.db2.gz LXHQOTQTYWGYML-WOJGMQOQSA-N 0 0 428.535 3.852 50 10 IHCARN COc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000032955255 557271948 /nfs/dbraw/zinc/27/19/48/557271948.db2.gz FMVJIJASQCLSJR-NRFANRHFSA-N 0 0 427.932 3.917 50 10 biogenic IHCARN COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2=CNC[C@@H]2CCCO2)cc1 ZINC000100795455 557276428 /nfs/dbraw/zinc/27/64/28/557276428.db2.gz OVEDIIMBFCRFKN-AATZCTEQSA-N 0 0 434.521 3.708 50 10 IHCARN COc1ccc(N2CCN(C(=O)/C=C\c3ccc(OC)c(Br)c3)CC2)cc1 ZINC000033332700 557333483 /nfs/dbraw/zinc/33/34/83/557333483.db2.gz SRZDFXCGGHNIDH-WMZJFQQLSA-N 0 0 431.330 3.828 50 10 IHCARN COc1ccc(N2CCN(c3cc(C(=O)NCCSC)c4ccccc4n3)CC2)cc1 ZINC000023331965 557343718 /nfs/dbraw/zinc/34/37/18/557343718.db2.gz YLEKCFZXPPRHIV-UHFFFAOYSA-N 0 0 436.581 3.663 50 10 IHCARN Cc1c2ccccc2oc1C(=O)N(Cc1ccc(N(C)C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000008590137 562951483 /nfs/dbraw/zinc/95/14/83/562951483.db2.gz XGKHWNHDOBYYPE-IBGZPJMESA-N 0 0 426.538 3.637 50 10 IHCARN CN(C)c1ccc(CN(C(=O)/C=C/c2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009471614 562971737 /nfs/dbraw/zinc/97/17/37/562971737.db2.gz UJGPSLIWRYIYQV-RGFVMQALSA-N 0 0 432.973 3.635 50 10 IHCARN Cc1cc(C(=O)COc2ccc(Cl)cc2C(N)=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000019042649 568634584 /nfs/dbraw/zinc/63/45/84/568634584.db2.gz XJENTKVJZCXMCH-UHFFFAOYSA-N 0 0 426.856 3.837 50 10 IHCARN CCN(CC)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccccc2)cc1 ZINC000001009633 568651246 /nfs/dbraw/zinc/65/12/46/568651246.db2.gz WHMDNAXBUHFIIE-WFXMLNOXSA-N 0 0 435.446 3.637 50 10 IHCARN CCCCN1C(=O)/C(=C\c2ccc(OC)cc2OC)C(=O)N(CCc2ccccc2)C1=O ZINC000083329826 568780253 /nfs/dbraw/zinc/78/02/53/568780253.db2.gz WVQJEJHMEKCETG-LTGZKZEYSA-N 0 0 436.508 3.921 50 10 IHCARN CN(C)c1ccc(/C=C2/C(=N)N3N=C(c4ccco4)SC3=NC2=O)cc1Br ZINC000016212260 568873282 /nfs/dbraw/zinc/87/32/82/568873282.db2.gz XAAGUFRCDVPEPM-GDGARQCUSA-N 0 0 444.314 3.776 50 10 IHCARN O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4)coc32)C1 ZINC000217537358 568883243 /nfs/dbraw/zinc/88/32/43/568883243.db2.gz AIDOZOLLMZNRMH-PKOBYXMFSA-N 0 0 440.499 3.947 50 10 IHCARN C[C@H]1CN(C2=NC(=O)/C(=C3\c4ccccc4N(Cc4ccccc4)C3=O)S2)C[C@H](C)O1 ZINC000027026663 568939440 /nfs/dbraw/zinc/93/94/40/568939440.db2.gz DAONFJIDIBOAHM-ICZFLMCXSA-N 0 0 433.533 3.683 50 10 IHCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)s3)CC2)cc1 ZINC000065004169 569086969 /nfs/dbraw/zinc/08/69/69/569086969.db2.gz HXZIBRRSHBNSOR-UHFFFAOYSA-N 0 0 445.566 3.800 50 10 IHCARN CCC(=O)Nc1cc2nc(C)ccc2c(C(=O)NCc2ccc(N3CCOCC3)cc2)c1 ZINC000065135965 569110833 /nfs/dbraw/zinc/11/08/33/569110833.db2.gz JVFAATKBURBGAX-UHFFFAOYSA-N 0 0 432.524 3.658 50 10 IHCARN COc1ccc(N2CCN(c3nc(C(=O)NCc4ccccc4F)cs3)CC2)cc1 ZINC000065211523 569116578 /nfs/dbraw/zinc/11/65/78/569116578.db2.gz GUAPYNNTNUJFMN-UHFFFAOYSA-N 0 0 426.517 3.547 50 10 IHCARN CCN1C(=O)/C(=C/c2c(Oc3ccc(OC)cc3)nc3ccccn3c2=O)SC1=S ZINC000002199754 569191628 /nfs/dbraw/zinc/19/16/28/569191628.db2.gz UMFJZZRJCMSEJG-VBKFSLOCSA-N 0 0 439.518 3.717 50 10 IHCARN O=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000002290089 569264684 /nfs/dbraw/zinc/26/46/84/569264684.db2.gz RCIMVVVNOLAAOT-WFSQQTBHSA-N 0 0 439.967 3.988 50 10 IHCARN COc1cc(/C=C2/C(=N)N3N=C(c4ccc(C)cc4)SC3=NC2=O)cc(OC)c1OC ZINC000027546778 569271243 /nfs/dbraw/zinc/27/12/43/569271243.db2.gz WEENIIBBPNACBN-POCCGPMPSA-N 0 0 436.493 3.688 50 10 IHCARN Cc1ccc(OCCn2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c3ccccc32)cc1C ZINC000027549123 569271844 /nfs/dbraw/zinc/27/18/44/569271844.db2.gz AFHUPWHEEQSLSP-UHFFFAOYSA-N 0 0 431.492 3.771 50 10 IHCARN CCN1C(=O)C(=CNc2c(-c3cccs3)nc3cc(C)ccn32)C(=O)N(CC)C1=S ZINC000013145571 569311928 /nfs/dbraw/zinc/31/19/28/569311928.db2.gz IGKHJEQKZBYWDX-UHFFFAOYSA-N 0 0 439.566 3.663 50 10 IHCARN O=C1c2ccccc2-c2onc3c2c1c(NCCN1CCOCC1)cc3N1CCCCC1 ZINC000020322099 569360272 /nfs/dbraw/zinc/36/02/72/569360272.db2.gz CJHROQPPNCFYEU-UHFFFAOYSA-N 0 0 432.524 3.774 50 10 IHCARN Cc1ccc(NCc2ccc(N3CCOCC3)c(F)c2)cc1S(=O)(=O)N1CCCCC1 ZINC000096003662 569379234 /nfs/dbraw/zinc/37/92/34/569379234.db2.gz KAKYUMCOJIGEKT-UHFFFAOYSA-N 0 0 447.576 3.757 50 10 IHCARN O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)c1ccc(O)c(O)c1 ZINC000002909034 569424671 /nfs/dbraw/zinc/42/46/71/569424671.db2.gz MOMHPOFSVRZZDY-UHFFFAOYSA-N 0 0 428.466 3.973 50 10 IHCARN O=C1/C(=C/c2ccccc2C(F)(F)F)SC(=S)N1N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000003104953 569440247 /nfs/dbraw/zinc/44/02/47/569440247.db2.gz BEVQWIKXPPOJJL-DBDGASDXSA-N 0 0 440.468 3.997 50 10 IHCARN COc1ccc(N2CCN(CCNC(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000038588996 569464227 /nfs/dbraw/zinc/46/42/27/569464227.db2.gz IWCGUZCNZIJYJH-UHFFFAOYSA-N 0 0 444.579 3.906 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000008861225 569479964 /nfs/dbraw/zinc/47/99/64/569479964.db2.gz PZABUUGPWBRPPV-SANMLTNESA-N 0 0 427.504 3.979 50 10 IHCARN CCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccccc3O)C2)c1 ZINC000009126919 569505120 /nfs/dbraw/zinc/50/51/20/569505120.db2.gz PVNTZTAUWMKKIC-LJQANCHMSA-N 0 0 439.493 3.738 50 10 IHCARN COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)ccc1O ZINC000009235410 569514069 /nfs/dbraw/zinc/51/40/69/569514069.db2.gz JWWCYMWPAJQELX-CXUHLZMHSA-N 0 0 434.926 3.909 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NCCc1ccc(O)cc1 ZINC000009429847 569533795 /nfs/dbraw/zinc/53/37/95/569533795.db2.gz YJFSOUTZZHSGJD-RGEXLXHISA-N 0 0 444.553 3.872 50 10 IHCARN C[C@H](C(=O)NCCc1c[nH]c2ccc(F)cc12)N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000009429882 569533798 /nfs/dbraw/zinc/53/37/98/569533798.db2.gz FXPRVNJCUPRQAD-SGEFVQMOSA-N 0 0 443.525 3.849 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009432103 569534366 /nfs/dbraw/zinc/53/43/66/569534366.db2.gz UPHSHEUXZXPTTF-JBEBIEQOSA-N 0 0 437.496 3.506 50 10 IHCARN COc1ccc(-c2csc(CCN3N=C/C(=C4\CCCCCN4)C3=O)n2)cc1OC ZINC000009510184 569542718 /nfs/dbraw/zinc/54/27/18/569542718.db2.gz BQRNCQVVBFUUGX-MSUUIHNZSA-N 0 0 426.542 3.616 50 10 IHCARN Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000010188435 569578850 /nfs/dbraw/zinc/57/88/50/569578850.db2.gz MUXLYIIHUGHJMV-RUZDIDTESA-N 0 0 442.563 3.920 50 10 IHCARN CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CCCCCC2)N2CCc3ccccc32)cc1 ZINC000010188421 569578891 /nfs/dbraw/zinc/57/88/91/569578891.db2.gz QETWLDOERUCFFM-VWLOTQADSA-N 0 0 448.611 3.812 50 10 IHCARN COc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3cc(Cl)ccc3O)C[C@@H]21 ZINC000010214539 569579147 /nfs/dbraw/zinc/57/91/47/569579147.db2.gz HCXPWQBFCFFNLE-IBGZPJMESA-N 0 0 441.915 3.936 50 10 IHCARN COC(=O)C1=C(C(=O)OC)SC(=C2c3ccccc3N(C(C)=O)C(C)(C)C2=S)S1 ZINC000006073669 132275929 /nfs/dbraw/zinc/27/59/29/132275929.db2.gz DYQAGCYCJHDGGI-UHFFFAOYSA-N 0 0 449.575 3.908 50 10 IHCARN COc1cccc(Nc2cc(N3CCOCC3)c(N)c3c2C(=O)c2ccccc2C3=O)c1 ZINC000008995734 132300202 /nfs/dbraw/zinc/30/02/02/132300202.db2.gz INNKKKCSPXCZDS-UHFFFAOYSA-N 0 0 429.476 3.633 50 10 IHCARN CN1CCN(c2cc(Nc3cccc(F)c3)c3c(c2N)C(=O)c2ccccc2C3=O)CC1 ZINC000009130407 132306020 /nfs/dbraw/zinc/30/60/20/132306020.db2.gz CJVFLIBSCIEGAI-UHFFFAOYSA-N 0 0 430.483 3.679 50 10 IHCARN COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(c1ccc(OC)c(Cl)c1)CO3 ZINC000009411023 132316075 /nfs/dbraw/zinc/31/60/75/132316075.db2.gz MKPDHHZAWKAZCJ-UHFFFAOYSA-N 0 0 429.856 3.835 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3ccc(C[S@](=O)c4ccc(C)cc4)o3)CC2)cc1 ZINC000009693859 132326464 /nfs/dbraw/zinc/32/64/64/132326464.db2.gz WPBDBBUYZDSOML-WJOKGBTCSA-N 0 0 438.549 3.867 50 10 IHCARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000020236628 520620249 /nfs/dbraw/zinc/62/02/49/520620249.db2.gz WSOIVFOJFKAFOE-KUYAPCGNSA-N 0 0 435.411 3.894 50 10 IHCARN COC(=O)C1=CN(C)c2cc(N3CCC(Cc4ccccc4)CC3)c(F)cc2S1(=O)=O ZINC000033140728 522897677 /nfs/dbraw/zinc/89/76/77/522897677.db2.gz GKEFWJWWNORBNL-UHFFFAOYSA-N 0 0 444.528 3.523 50 10 IHCARN CCn1c2ccc(OC)cc2c(N2CCCC2=O)c1C(=O)NCc1ccc(N(C)C)cc1 ZINC000015681895 523266881 /nfs/dbraw/zinc/26/68/81/523266881.db2.gz DGVKRVJOUJIHSG-UHFFFAOYSA-N 0 0 434.540 3.793 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000018180061 527128223 /nfs/dbraw/zinc/12/82/23/527128223.db2.gz TYOWENJNRJXUCB-PCCBWWKXSA-N 0 0 441.414 3.521 50 10 IHCARN O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2cc3c(cc2O)CCC3)CC1 ZINC000012814861 527265264 /nfs/dbraw/zinc/26/52/64/527265264.db2.gz PYQATAFPDNNQRK-UHFFFAOYSA-N 0 0 441.380 3.694 50 10 IHCARN COc1ccc(N2CCN(C(=O)COC(=O)c3ccc4[nH]c5c(c4c3)CCCC5)CC2)cc1 ZINC000009633133 536681933 /nfs/dbraw/zinc/68/19/33/536681933.db2.gz FOYSJAOYGZPCDA-UHFFFAOYSA-N 0 0 447.535 3.561 50 10 IHCARN CC(C)(C)c1ccc(OCCn2cc(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)cc1 ZINC000000666046 555528620 /nfs/dbraw/zinc/52/86/20/555528620.db2.gz XHTWHHMERGGPPN-UHFFFAOYSA-N 0 0 447.560 3.932 50 10 IHCARN CC(=O)NC1=NC(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)S1 ZINC000001150192 555656062 /nfs/dbraw/zinc/65/60/62/555656062.db2.gz BUPUQQVIQGUMIV-MFOYZWKCSA-N 0 0 431.857 3.934 50 10 IHCARN CC[C@@H]1CCCCN1C(=O)CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000001186218 555674357 /nfs/dbraw/zinc/67/43/57/555674357.db2.gz NNJMSRMWUXTICH-PWDRBQJJSA-N 0 0 432.567 3.798 50 10 IHCARN O=C(NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1ccccc1O ZINC000001230922 555686619 /nfs/dbraw/zinc/68/66/19/555686619.db2.gz BUCYZUBVHMVTFC-ZROIWOOFSA-N 0 0 435.324 3.701 50 10 IHCARN COc1cc(OC)c(OC)cc1/C=C1\SC(=S)N(NC(=O)c2ccc(C)cc2)C1=O ZINC000002321893 555768642 /nfs/dbraw/zinc/76/86/42/555768642.db2.gz MCCGJPPXRDXJDD-ZDLGFXPLSA-N 0 0 444.534 3.567 50 10 IHCARN O=C1/C(=C\c2cccc(Oc3ccccc3)c2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000002361572 555772109 /nfs/dbraw/zinc/77/21/09/555772109.db2.gz NCXYXUNCBNMNPZ-BRFSQIRFSA-N 0 0 431.560 3.867 50 10 IHCARN Cc1cc2nc3s/c(=C\c4ccc(N(C)C)c(Br)c4)c(=O)n3c2cc1C ZINC000003672376 555945771 /nfs/dbraw/zinc/94/57/71/555945771.db2.gz ZAAOVUBZCFVUMT-ZDLGFXPLSA-N 0 0 428.355 3.902 50 10 IHCARN CCCCCOc1ccc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000008739314 556205871 /nfs/dbraw/zinc/20/58/71/556205871.db2.gz YXXCNNOVFOFECN-ZKMNFCBKSA-N 0 0 425.597 3.644 50 10 IHCARN CCCCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009193016 556254038 /nfs/dbraw/zinc/25/40/38/556254038.db2.gz GSOCTIPCTMEAFK-JOCHJYFZSA-N 0 0 444.597 3.761 50 10 IHCARN CCN1C(=O)/C(=C\c2ccccc2OCC(=O)Nc2ccccc2OC)SC1=S ZINC000013914500 556332263 /nfs/dbraw/zinc/33/22/63/556332263.db2.gz KQNUDPSQRRDELR-LDADJPATSA-N 0 0 428.535 3.934 50 10 IHCARN CCOc1cc(C=C2SC(Nc3ccccc3C)=NC2=O)ccc1OCC(=O)N(C)C ZINC000013042132 556448131 /nfs/dbraw/zinc/44/81/31/556448131.db2.gz WHJCJRXPVLTXOB-MOSHPQCFSA-N 0 0 439.537 3.943 50 10 IHCARN C[C@@H](C(=O)N1CCCC[C@H]1CCO)N1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000013575569 556525645 /nfs/dbraw/zinc/52/56/45/556525645.db2.gz ZUXZQTWEAGGDBD-GIRDLMQZSA-N 0 0 439.002 3.693 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)Nc1nccs1 ZINC000013576705 556526338 /nfs/dbraw/zinc/52/63/38/556526338.db2.gz HAJBPRKLARNYQA-XFFZJAGNSA-N 0 0 440.369 3.746 50 10 IHCARN O=C1CCCN1CCC[NH2+]Cc1c([O-])c(Cl)cc2c(-c3ccccc3)cc(=O)oc21 ZINC000013608920 556534076 /nfs/dbraw/zinc/53/40/76/556534076.db2.gz HMVFFNYLQALMML-UHFFFAOYSA-N 0 0 426.900 3.921 50 10 IHCARN CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCCCC2)SC1=S ZINC000016741570 556635446 /nfs/dbraw/zinc/63/54/46/556635446.db2.gz XATQUBSMDIRSMN-ZKMNFCBKSA-N 0 0 442.610 3.993 50 10 IHCARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccncc4)SC3=NC2=O)c(C)n1Cc1ccco1 ZINC000013539854 556696213 /nfs/dbraw/zinc/69/62/13/556696213.db2.gz JTBZRQAGOLSERP-OOEDSJJISA-N 0 0 430.493 3.809 50 10 IHCARN Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1 ZINC000058060922 556755994 /nfs/dbraw/zinc/75/59/94/556755994.db2.gz GQYBIYJEHBRZMK-RDPSFJRHSA-N 0 0 437.584 3.854 50 10 IHCARN CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=N/N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 ZINC000008917972 556851321 /nfs/dbraw/zinc/85/13/21/556851321.db2.gz OZLMLADODAJPFY-LBKBBUBTSA-N 0 0 435.484 3.633 50 10 biogenic IHCARN O=C(C1=CN(c2cccc(OC(F)(F)F)c2)c2ccccc2S1(=O)=O)N1CCCC1 ZINC000049003789 557091767 /nfs/dbraw/zinc/09/17/67/557091767.db2.gz LGYMINFUXPHFFO-UHFFFAOYSA-N 0 0 438.427 3.974 50 10 IHCARN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccc(F)cc3)N=C2C)cc1 ZINC000017836098 557125315 /nfs/dbraw/zinc/12/53/15/557125315.db2.gz ALIZLAJBCPUITL-XSFVSMFZSA-N 0 0 430.505 3.575 50 10 IHCARN CCN(CC)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2ccccc2)cc1 ZINC000000715272 557148163 /nfs/dbraw/zinc/14/81/63/557148163.db2.gz WHMDNAXBUHFIIE-LVCYWYKZSA-N 0 0 435.446 3.637 50 10 IHCARN Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100507522 557263085 /nfs/dbraw/zinc/26/30/85/557263085.db2.gz XMHKKFWTNOYJCC-CXUHLZMHSA-N 0 0 446.217 3.984 50 10 IHCARN O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1ccccc1[N+](=O)[O-] ZINC000027530573 557263836 /nfs/dbraw/zinc/26/38/36/557263836.db2.gz LUBXZTODEZABAE-LFIBNONCSA-N 0 0 431.470 3.964 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@H]1C(=O)N(c3cccc(F)c3)C(=O)[C@@H]12 ZINC000101169718 557284482 /nfs/dbraw/zinc/28/44/82/557284482.db2.gz ROOZMGFMZVXKTF-PWRODBHTSA-N 0 0 441.414 3.521 50 10 IHCARN COc1ccc(N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccccc2)cc1 ZINC000014845684 557475902 /nfs/dbraw/zinc/47/59/02/557475902.db2.gz OFVCTMYHJLBBAT-UHFFFAOYSA-N 0 0 447.491 3.821 50 10 IHCARN COc1cccc([C@@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2ccccc2)c1O ZINC000226919388 557811093 /nfs/dbraw/zinc/81/10/93/557811093.db2.gz TWGRPKZELCYRLM-QZNHQXDQSA-N 0 0 430.460 3.760 50 10 IHCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000001170554 562920807 /nfs/dbraw/zinc/92/08/07/562920807.db2.gz MRVQXJZQWXXUFW-UHFFFAOYSA-N 0 0 444.512 3.759 50 10 IHCARN Cc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cccc3nonc32)cc1 ZINC000008595577 562953567 /nfs/dbraw/zinc/95/35/67/562953567.db2.gz ZKJCUJVVBYMJEM-UHFFFAOYSA-N 0 0 436.493 3.674 50 10 IHCARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2)N2CCc3ccccc32)cc1 ZINC000008616625 562959696 /nfs/dbraw/zinc/95/96/96/562959696.db2.gz JJVANCKCYXZGRJ-XMMPIXPASA-N 0 0 439.556 3.974 50 10 IHCARN O=C(COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)NC1CCCCC1 ZINC000008685241 562962366 /nfs/dbraw/zinc/96/23/66/562962366.db2.gz PQIZKQCTXQZIIL-UHFFFAOYSA-N 0 0 425.868 3.721 50 10 aggregator IHCARN CCOc1cc(C=C2SC(=S)NC2=O)cc(I)c1OCC ZINC000001195701 568736811 /nfs/dbraw/zinc/73/68/11/568736811.db2.gz KKHRCSNVULYDOO-XFFZJAGNSA-N 0 0 435.308 3.577 50 10 IHCARN COc1ccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)cc1OC ZINC000044169831 568749139 /nfs/dbraw/zinc/74/91/39/568749139.db2.gz CRWINFVOGJDLHQ-UHFFFAOYSA-N 0 0 442.537 3.729 50 10 IHCARN CN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3Cl)C2=O)SC1=S ZINC000016730744 568792294 /nfs/dbraw/zinc/79/22/94/568792294.db2.gz WIWYHHJWUMZOIT-MSUUIHNZSA-N 0 0 443.937 3.527 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OC ZINC000001789194 568907823 /nfs/dbraw/zinc/90/78/23/568907823.db2.gz PLPRRDSMPKIQNR-IUXPMGMMSA-N 0 0 431.491 3.847 50 10 IHCARN Cn1cc(/C=C2\SC(=S)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c2ccccc21 ZINC000001874720 568917210 /nfs/dbraw/zinc/91/72/10/568917210.db2.gz ULGFNGLTYATNFY-YVLHZVERSA-N 0 0 438.490 3.633 50 10 IHCARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2F)N2CCc3ccccc32)cc1 ZINC000016914990 569165982 /nfs/dbraw/zinc/16/59/82/569165982.db2.gz YJAAFZZRYGEBID-QHCPKHFHSA-N 0 0 439.556 3.974 50 10 IHCARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2F)N2CCc3ccccc32)cc1 ZINC000016914986 569166125 /nfs/dbraw/zinc/16/61/25/569166125.db2.gz YJAAFZZRYGEBID-HSZRJFAPSA-N 0 0 439.556 3.974 50 10 IHCARN C[C@H](C(=O)NCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1)n1ccc2ccccc2c1=O ZINC000252536409 569189922 /nfs/dbraw/zinc/18/99/22/569189922.db2.gz IMLNRSRKJZSHMC-FGTMMUONSA-N 0 0 437.515 3.632 50 10 IHCARN COCCN(CC(=O)Nc1c(C)nn(-c2ccccc2)c1C)c1ccc(OC)c(OC)c1 ZINC000078969913 569321023 /nfs/dbraw/zinc/32/10/23/569321023.db2.gz FUMMOUHAGDRUTN-UHFFFAOYSA-N 0 0 438.528 3.598 50 10 IHCARN Cc1ccc(-c2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)o2)cc1Cl ZINC000020207584 569355904 /nfs/dbraw/zinc/35/59/04/569355904.db2.gz ZGVYGVINVGNIDN-UVWQWMPESA-N 0 0 448.913 3.530 50 10 IHCARN Cc1cc(C(=O)COC(=O)c2ccc3c(c2)nc2n(c3=O)CCC2)c(C)n1-c1ccccc1 ZINC000003341885 569446945 /nfs/dbraw/zinc/44/69/45/569446945.db2.gz FAKOCQXLBCAVPM-UHFFFAOYSA-N 0 0 441.487 3.790 50 10 IHCARN CCOC(=O)N1CCC2(CC1)N=C(c1cc(OC)ccc1O)C[C@@H](c1ccccc1O)N2 ZINC000015830411 569456959 /nfs/dbraw/zinc/45/69/59/569456959.db2.gz VDIJELSXCGJEEX-IBGZPJMESA-N 0 0 439.512 3.579 50 10 IHCARN CCOc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(O)c(OCC)c3)SC2=S)cc1 ZINC000008820701 569477151 /nfs/dbraw/zinc/47/71/51/569477151.db2.gz QILICEWFXFLSLM-LDADJPATSA-N 0 0 444.534 3.736 50 10 IHCARN O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)N(CCO)c1ccccc1 ZINC000008911465 569484873 /nfs/dbraw/zinc/48/48/73/569484873.db2.gz UTENHOIGZLYNHW-NBVRZTHBSA-N 0 0 446.981 3.957 50 10 IHCARN COc1cc(C=C2SC(=S)NC2=O)ccc1OCCOCCOc1ccc(C)cc1 ZINC000008916194 569485753 /nfs/dbraw/zinc/48/57/53/569485753.db2.gz MWGYMDBZYGDIQD-ZHZULCJRSA-N 0 0 445.562 3.967 50 10 IHCARN O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000009141060 569507286 /nfs/dbraw/zinc/50/72/86/569507286.db2.gz BJJHHZZXOMCLQI-UHFFFAOYSA-N 0 0 447.468 3.668 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2F)SC1=S)N1CCCC[C@H]1CCO ZINC000009215860 569512021 /nfs/dbraw/zinc/51/20/21/569512021.db2.gz JRAUWYNRIDEGMG-IYWFSZBXSA-N 0 0 436.574 3.571 50 10 IHCARN O=C(CN1C(=O)S/C(=C/c2ccc(O)c(O)c2)C1=O)Nc1ccc(Br)cc1 ZINC000009233798 569513931 /nfs/dbraw/zinc/51/39/31/569513931.db2.gz IAEOGNUPLFWJQI-OVCLIPMQSA-N 0 0 449.282 3.535 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)NCCc1ccc(O)cc1 ZINC000009353132 569524903 /nfs/dbraw/zinc/52/49/03/569524903.db2.gz QFEPUYXUGOEOMN-LGMDPLHJSA-N 0 0 432.592 3.794 50 10 IHCARN CC(C)[C@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000009429258 569533685 /nfs/dbraw/zinc/53/36/85/569533685.db2.gz RPTNBMHDRBUCBY-GRTQGXPSSA-N 0 0 440.590 3.977 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N1CCCC[C@@H]1CCO ZINC000009429772 569533782 /nfs/dbraw/zinc/53/37/82/569533782.db2.gz YNUJJCXWMVNYOL-QXPCZIEASA-N 0 0 444.622 3.988 50 10 IHCARN COc1cc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCN(C(C)=O)CC2)ccc1O ZINC000010214260 569579099 /nfs/dbraw/zinc/57/90/99/569579099.db2.gz UEMOKCZGRHPSMF-LJQANCHMSA-N 0 0 441.915 3.936 50 10 IHCARN CCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2OC)C(=O)N(c2ccccc2)C1=S ZINC000003350300 132264473 /nfs/dbraw/zinc/26/44/73/132264473.db2.gz GNACTGZWYBMKJA-ATVHPVEESA-N 0 0 440.521 3.666 50 10 IHCARN COc1ccc(N2CCN(C(=O)[C@@H](c3ccccc3)N3Cc4ccccc4C3=O)CC2)cc1 ZINC000013366225 132346736 /nfs/dbraw/zinc/34/67/36/132346736.db2.gz OJNYNGJXWZLZCX-RUZDIDTESA-N 0 0 441.531 3.741 50 10 IHCARN CCN(CC)c1ccc(CN(C)C(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1 ZINC000012543560 520893198 /nfs/dbraw/zinc/89/31/98/520893198.db2.gz AXHDMBYMMPAELL-UHFFFAOYSA-N 0 0 448.493 3.807 50 10 IHCARN CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccccc1OCc1ccccc1 ZINC000022146354 520895558 /nfs/dbraw/zinc/89/55/58/520895558.db2.gz MCUGMOINDQVEKH-JCMHNJIXSA-N 0 0 447.516 3.719 50 10 IHCARN CCN(CC)c1nnc(-n2cccc2CN2CCN(c3ccc(OC)cc3)CC2)s1 ZINC000020576651 520935428 /nfs/dbraw/zinc/93/54/28/520935428.db2.gz RGPYKULTPRIGGD-UHFFFAOYSA-N 0 0 426.590 3.506 50 10 IHCARN CCOc1ccc(NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1S(=O)(=O)N(C)C ZINC000012690942 521114478 /nfs/dbraw/zinc/11/44/78/521114478.db2.gz AVLLNDXAAXPKSU-UHFFFAOYSA-N 0 0 441.553 3.995 50 10 IHCARN CCOc1ccccc1/C=C1/SC(N2CCN(c3ccccc3[N+](=O)[O-])CC2)=NC1=O ZINC000015401563 521448115 /nfs/dbraw/zinc/44/81/15/521448115.db2.gz SNRHVIUCVUDNPZ-HMMYKYKNSA-N 0 0 438.509 3.786 50 10 IHCARN CC[C@@H](C)Oc1c(Br)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OC ZINC000035419846 522255972 /nfs/dbraw/zinc/25/59/72/522255972.db2.gz XSPUVXGTGJLCHQ-NJQKBMNKSA-N 0 0 427.320 3.732 50 10 IHCARN CN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1ccc(N2CCCCC2)cc1 ZINC000012569546 522496952 /nfs/dbraw/zinc/49/69/52/522496952.db2.gz XWZDOEVBQQYHCY-UHFFFAOYSA-N 0 0 438.963 3.982 50 10 IHCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CSc1nccn1-c1cccc(F)c1 ZINC000012535010 523265290 /nfs/dbraw/zinc/26/52/90/523265290.db2.gz VIOJCTWWSHJYSP-UHFFFAOYSA-N 0 0 440.544 3.599 50 10 IHCARN CN1CCc2cc([C@H](CNC(=O)c3ccc(C(F)(F)F)cc3)N3CCOCC3)ccc21 ZINC000022733301 523999583 /nfs/dbraw/zinc/99/95/83/523999583.db2.gz UOXVNCNGWVODJQ-NRFANRHFSA-N 0 0 433.474 3.501 50 10 IHCARN O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2cc3oc4ccccc4c3cc2O)CC1 ZINC000012848057 526495523 /nfs/dbraw/zinc/49/55/23/526495523.db2.gz MPQJHKUIXUWMPO-VWLOTQADSA-N 0 0 444.487 3.776 50 10 IHCARN O=C(COc1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc1)Nc1ccccc1 ZINC000000631587 555515240 /nfs/dbraw/zinc/51/52/40/555515240.db2.gz BJFQDHZOIVVLTN-UHFFFAOYSA-N 0 0 429.428 3.886 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1nccs1 ZINC000001218063 555684843 /nfs/dbraw/zinc/68/48/43/555684843.db2.gz KPMXZWNUXVQVKQ-XFFZJAGNSA-N 0 0 440.369 3.746 50 10 IHCARN O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000001288468 555689003 /nfs/dbraw/zinc/68/90/03/555689003.db2.gz ONMFXYFMCMAAMF-BPKVKKHESA-N 0 0 439.967 3.988 50 10 IHCARN COc1ccc(OS(C)(=O)=O)c(/C=C2\SC(=S)N(c3ccccc3C)C2=O)c1 ZINC000002811845 555827645 /nfs/dbraw/zinc/82/76/45/555827645.db2.gz WCOIQMOXRCXLLZ-BOPFTXTBSA-N 0 0 435.548 3.748 50 10 IHCARN COc1ccc2oc(=O)c(C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)cc2c1 ZINC000008397526 556164219 /nfs/dbraw/zinc/16/42/19/556164219.db2.gz MQDDTFXQEQYPAW-UHFFFAOYSA-N 0 0 425.396 3.829 50 10 IHCARN CCCCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009190810 556252971 /nfs/dbraw/zinc/25/29/71/556252971.db2.gz GSOCTIPCTMEAFK-QFIPXVFZSA-N 0 0 444.597 3.761 50 10 IHCARN O=C1C(=CNC2CCCC2)C(CSc2nnnn2-c2ccccc2)=NN1c1ccccc1 ZINC000009210603 556257653 /nfs/dbraw/zinc/25/76/53/556257653.db2.gz RNKGAYRYDLTNAP-HKWRFOASSA-N 0 0 445.552 3.573 50 10 IHCARN Cc1ccc(COc2ccc(C=C3C(=O)NC(=S)N(C)C3=O)cc2Br)cc1 ZINC000009299727 556275899 /nfs/dbraw/zinc/27/58/99/556275899.db2.gz KIFVNAKTHZZTMB-OQLLNIDSSA-N 0 0 445.338 3.593 50 10 IHCARN CC(C)COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009471648 556293514 /nfs/dbraw/zinc/29/35/14/556293514.db2.gz GWRFRHXECMJDDH-QFIPXVFZSA-N 0 0 444.597 3.617 50 10 IHCARN CCOc1c(Br)cc(Br)cc1/C=C1/SC(NC(C)=O)=NC1=O ZINC000013941030 556338164 /nfs/dbraw/zinc/33/81/64/556338164.db2.gz SEYXHPMFHSTJHQ-VZUCSPMQSA-N 0 0 448.136 3.717 50 10 IHCARN O=C(CN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2F)C1=O)N1CCCCCC1 ZINC000013148145 556489733 /nfs/dbraw/zinc/48/97/33/556489733.db2.gz HHUSPHMBMBSTSR-UYRXBGFRSA-N 0 0 431.533 3.865 50 10 IHCARN Cc1ccc(CNC(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)cc1 ZINC000013149491 556491325 /nfs/dbraw/zinc/49/13/25/556491325.db2.gz WJHYTVAEDUBUAA-UHFFFAOYSA-N 0 0 447.874 3.897 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OC(=O)c1ccco1 ZINC000013424012 556505568 /nfs/dbraw/zinc/50/55/68/556505568.db2.gz KSCZKRMLVFGVTB-DZBQEORWSA-N 0 0 445.518 3.888 50 10 IHCARN O=C(CCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)NCCc1ccc(O)c(O)c1 ZINC000013572214 556522934 /nfs/dbraw/zinc/52/29/34/556522934.db2.gz JBKMKMMTFTZKKJ-PDGQHHTCSA-N 0 0 446.912 3.537 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCCC[C@H]1CCO ZINC000013575191 556525301 /nfs/dbraw/zinc/52/53/01/556525301.db2.gz GCFIJMXILQJSCW-SUCHYCSPSA-N 0 0 439.002 3.695 50 10 IHCARN C[C@H](C(=O)N1CCCC[C@@H]1CCO)N1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000013575565 556525649 /nfs/dbraw/zinc/52/56/49/556525649.db2.gz ZUXZQTWEAGGDBD-LMXARPBLSA-N 0 0 439.002 3.693 50 10 IHCARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000015746267 556548171 /nfs/dbraw/zinc/54/81/71/556548171.db2.gz BNSLAMFURPARJD-BOPFTXTBSA-N 0 0 435.548 3.650 50 10 IHCARN CC1CCN(C2=NN3C(=NC(=O)/C(=C/c4cccn4Cc4ccccc4)C3=N)S2)CC1 ZINC000032980989 556550165 /nfs/dbraw/zinc/55/01/65/556550165.db2.gz APLQAHKDNKACOA-IJFTXDGJSA-N 0 0 432.553 3.845 50 10 IHCARN Cc1cc(C(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)c(C)n1-c1ccccc1F ZINC000032906451 556552428 /nfs/dbraw/zinc/55/24/28/556552428.db2.gz QRCBGRDDYHCGER-UHFFFAOYSA-N 0 0 435.499 3.636 50 10 IHCARN Cc1cc(C(=O)[C@H](C)OC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccccc1 ZINC000016050834 556581256 /nfs/dbraw/zinc/58/12/56/556581256.db2.gz VQSSEYFAQOQBTQ-KRWDZBQOSA-N 0 0 425.506 3.926 50 10 IHCARN CCOC(=O)COc1c(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cccc1OC ZINC000016267758 556595825 /nfs/dbraw/zinc/59/58/25/556595825.db2.gz OVQXEALZXDQHAR-YBEGLDIGSA-N 0 0 433.507 3.632 50 10 IHCARN O=C(COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)NCc1cccs1 ZINC000033665337 556619981 /nfs/dbraw/zinc/61/99/81/556619981.db2.gz XOVUKHFCXXYPMQ-UHFFFAOYSA-N 0 0 439.876 3.650 50 10 IHCARN C[C@H]1CN(c2ccc(CNC(=O)c3csc(-c4ccccn4)n3)cc2F)C[C@H](C)O1 ZINC000058433039 556787853 /nfs/dbraw/zinc/78/78/53/556787853.db2.gz XLBQZWOAXWXOFP-GJZGRUSLSA-N 0 0 426.517 3.888 50 10 IHCARN C[C@H](NC(=O)c1cc(N(C)S(C)(=O)=O)ccc1Cl)c1ccc(N2CCCC2)cc1 ZINC000067601951 556843370 /nfs/dbraw/zinc/84/33/70/556843370.db2.gz CSALGGWTHIVJIE-HNNXBMFYSA-N 0 0 435.977 3.827 50 10 IHCARN CN(C)c1ccc(CN(C)C(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000023377648 557088704 /nfs/dbraw/zinc/08/87/04/557088704.db2.gz IYTYRMIYZIODMT-UHFFFAOYSA-N 0 0 448.533 3.548 50 10 IHCARN Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]12 ZINC000096316615 557198700 /nfs/dbraw/zinc/19/87/00/557198700.db2.gz GYDHLGWHEOWFJH-FKBYEOEOSA-N 0 0 443.499 3.818 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccccc3C)C2=O)cc1OC ZINC000011565616 557201552 /nfs/dbraw/zinc/20/15/52/557201552.db2.gz LXHQOTQTYWGYML-WQRHYEAKSA-N 0 0 428.535 3.852 50 10 IHCARN COc1ccc(N2CCN(C(=O)Cn3cccc3-c3nc(-c4ccccc4)no3)CC2)cc1 ZINC000098211285 557234506 /nfs/dbraw/zinc/23/45/06/557234506.db2.gz VLPHOUIQWQLGMT-UHFFFAOYSA-N 0 0 443.507 3.563 50 10 IHCARN COc1ccc2c3c(n(C[C@H](O)c4cccc(O)c4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604406399 557240309 /nfs/dbraw/zinc/24/03/09/557240309.db2.gz XZXOLYCKYPVZRS-IBGZPJMESA-N 0 0 443.455 3.669 50 10 biogenic IHCARN CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000026532112 557243178 /nfs/dbraw/zinc/24/31/78/557243178.db2.gz UYFCZDSUPGOAJS-FNBYNPPRSA-N 0 0 442.610 3.788 50 10 IHCARN Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2)OC32C(=O)c3ccccc3C2=O)c1 ZINC000018219346 557252186 /nfs/dbraw/zinc/25/21/86/557252186.db2.gz XELSQRYVFXHJRX-FDFHNCONSA-N 0 0 437.451 3.690 50 10 IHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]23)cc1 ZINC000100323928 557257809 /nfs/dbraw/zinc/25/78/09/557257809.db2.gz AWAWUILLUYUZGG-FKBYEOEOSA-N 0 0 443.499 3.818 50 10 IHCARN CC1CCN(C(=O)CCCN2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000027530512 557263769 /nfs/dbraw/zinc/26/37/69/557263769.db2.gz VQSRLTQSPFYFQX-LDADJPATSA-N 0 0 432.567 3.655 50 10 IHCARN Cc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O ZINC000101099845 557283165 /nfs/dbraw/zinc/28/31/65/557283165.db2.gz GGLJFYXFKKPCRV-BHDDXSALSA-N 0 0 437.451 3.690 50 10 IHCARN CCCCN1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cc(Br)ccc3O)[C@H]2C1=O ZINC000135634532 557403734 /nfs/dbraw/zinc/40/37/34/557403734.db2.gz OHZDMHXAYPJNCU-GUDVDZBRSA-N 0 0 445.313 3.801 50 10 IHCARN CCOCCc1nnc(NC(=O)C(=O)c2cc(C)n(-c3cccc(Cl)c3)c2C)s1 ZINC000008587736 562950452 /nfs/dbraw/zinc/95/04/52/562950452.db2.gz BZUKYXNIAXNOGM-UHFFFAOYSA-N 0 0 432.933 3.999 50 10 IHCARN CCCCOc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000008590094 562951471 /nfs/dbraw/zinc/95/14/71/562951471.db2.gz MHCHAGBWKIKBJL-JOCHJYFZSA-N 0 0 444.597 3.761 50 10 IHCARN COc1ccc(OC)c(/C=C2\SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)c1 ZINC000001242181 568774700 /nfs/dbraw/zinc/77/47/00/568774700.db2.gz MPVYGECJLRUQLC-YBEGLDIGSA-N 0 0 434.926 3.903 50 10 IHCARN CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)ccc1O ZINC000001244038 568774717 /nfs/dbraw/zinc/77/47/17/568774717.db2.gz LSMLRSRIWJCKLD-SXGWCWSVSA-N 0 0 434.926 3.991 50 10 IHCARN COC(=O)CN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)c(OC)c2)SC1=S ZINC000001281920 568776345 /nfs/dbraw/zinc/77/63/45/568776345.db2.gz SWRSHEXMRUZYTI-UYRXBGFRSA-N 0 0 443.546 3.691 50 10 IHCARN O=C(Cn1cc(/C=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21)Nc1ccccc1 ZINC000001415631 568790638 /nfs/dbraw/zinc/79/06/38/568790638.db2.gz QIFGKDNVSVIKNS-STZFKDTASA-N 0 0 446.532 3.583 50 10 IHCARN Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]23)c1 ZINC000226324388 568885322 /nfs/dbraw/zinc/88/53/22/568885322.db2.gz XFERLAHJCNXKPM-VSKRKVRLSA-N 0 0 443.499 3.818 50 10 IHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N21 ZINC000229640443 568886870 /nfs/dbraw/zinc/88/68/70/568886870.db2.gz SWLLMWRMWZRRET-MLNNCEHLSA-N 0 0 448.494 3.839 50 10 IHCARN CN(C)c1ccc([C@@H]2Nc3ccccc3C(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003641598 569211959 /nfs/dbraw/zinc/21/19/59/569211959.db2.gz MKFSAOVMEASYJP-OAQYLSRUSA-N 0 0 431.452 3.572 50 10 IHCARN NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)o2)cc1 ZINC000002335001 569274798 /nfs/dbraw/zinc/27/47/98/569274798.db2.gz AIJVTCJGTQKZGB-YVLHZVERSA-N 0 0 446.531 3.588 50 10 IHCARN O=C1c2ccccc2C(=O)C1(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 ZINC000020178004 569354662 /nfs/dbraw/zinc/35/46/62/569354662.db2.gz LKWFRRHYGQTOTK-UHFFFAOYSA-N 0 0 441.487 3.734 50 10 IHCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccccc4Cl)o3)C2=N)S1 ZINC000020208215 569356065 /nfs/dbraw/zinc/35/60/65/569356065.db2.gz IQYXDTCCORMNKD-PJPVWUKMSA-N 0 0 448.913 3.611 50 10 IHCARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1ccccc1C ZINC000020235956 569357393 /nfs/dbraw/zinc/35/73/93/569357393.db2.gz SSWDXSWVXHETEL-IRNIWSTMSA-N 0 0 433.464 3.912 50 10 IHCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4onc(C)c4C)sc3C)CC2)cc1 ZINC000096323566 569395379 /nfs/dbraw/zinc/39/53/79/569395379.db2.gz DAQNUYRLTDTFRX-UHFFFAOYSA-N 0 0 447.582 3.848 50 10 IHCARN O=C(NCc1ccc(N2CCCCC2)cc1)[C@@H]1CCCN(c2cnc3nccnc3c2)C1 ZINC000096387292 569398884 /nfs/dbraw/zinc/39/88/84/569398884.db2.gz KREZGQWXUVBJSU-HXUWFJFHSA-N 0 0 430.556 3.548 50 10 IHCARN COc1ccc(-n2c(=O)c3sccc3nc2SCC(=O)c2ccc(O)c(O)c2)cc1 ZINC000002909293 569424737 /nfs/dbraw/zinc/42/47/37/569424737.db2.gz GLNZGTSMPQGYAX-UHFFFAOYSA-N 0 0 440.502 3.842 50 10 IHCARN COc1cccc(OC)c1C(=O)OCC(=O)c1cc(C)n(-c2ccc3c(c2)OCO3)c1C ZINC000003397421 569449511 /nfs/dbraw/zinc/44/95/11/569449511.db2.gz FWMFEOIAYLFVDY-UHFFFAOYSA-N 0 0 437.448 3.880 50 10 IHCARN Cc1cc(C(=O)COC(=O)CNC(=O)c2cccs2)c(C)n1-c1ccc(Cl)cc1 ZINC000008746918 569473099 /nfs/dbraw/zinc/47/30/99/569473099.db2.gz RHMBXUJVAOITDA-UHFFFAOYSA-N 0 0 430.913 3.965 50 10 IHCARN COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccccc2OC)C1=O ZINC000008819292 569477049 /nfs/dbraw/zinc/47/70/49/569477049.db2.gz DPPJGHCTXFHMMW-AQTBWJFISA-N 0 0 428.535 3.934 50 10 IHCARN COc1ccccc1NC(=O)CN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S ZINC000008819359 569477076 /nfs/dbraw/zinc/47/70/76/569477076.db2.gz PXBLHSTXOMTVHP-WQRHYEAKSA-N 0 0 444.534 3.552 50 10 IHCARN C=C1C(NCc2ccc(N(C)C)cc2)=NS(=O)(=O)C1c1cccc(Br)c1 ZINC000009251828 569515986 /nfs/dbraw/zinc/51/59/86/569515986.db2.gz OBCSUNRBJNMGBQ-UHFFFAOYSA-N 0 0 434.359 3.778 50 10 IHCARN C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000009429781 569533779 /nfs/dbraw/zinc/53/37/79/569533779.db2.gz XFOWIFPNKZDEBO-FHXOWUIVSA-N 0 0 425.535 3.710 50 10 IHCARN Cc1ccc2nc(NCC(C)C)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1 ZINC000009461892 569537125 /nfs/dbraw/zinc/53/71/25/569537125.db2.gz RRXKMEXWOGBRAV-PXNMLYILSA-N 0 0 430.599 3.928 50 10 IHCARN Cc1cc(C(=O)CSc2nnnn2C[C@H]2CCCO2)c(C)n1-c1cccc(Cl)c1 ZINC000009602787 569551727 /nfs/dbraw/zinc/55/17/27/569551727.db2.gz LQPHUXSBTNRYBY-QGZVFWFLSA-N 0 0 431.949 3.888 50 10 IHCARN COc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3cc(Cl)ccc3O)C[C@H]21 ZINC000010214540 569579162 /nfs/dbraw/zinc/57/91/62/569579162.db2.gz HCXPWQBFCFFNLE-LJQANCHMSA-N 0 0 441.915 3.936 50 10 IHCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCCCC2)SC1=S ZINC000001149569 132237461 /nfs/dbraw/zinc/23/74/61/132237461.db2.gz ZIVQSYOJVLDBRW-UMWKZLPKSA-N 0 0 428.583 3.685 50 10 IHCARN O=C1NC(=S)N(CCC2=CCCCC2)C(=O)C1=Cc1cc2c3c(c1)CCCN3CCC2 ZINC000013550938 132349679 /nfs/dbraw/zinc/34/96/79/132349679.db2.gz LTVOZZCFVRNTEM-PGMHBOJBSA-N 0 0 435.593 3.903 50 10 IHCARN CCCCOc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 ZINC000022733255 520869947 /nfs/dbraw/zinc/86/99/47/520869947.db2.gz GFNWIYUKENMKBS-VWLOTQADSA-N 0 0 437.584 3.661 50 10 IHCARN CCOc1ccc2c(c1)/C(=C1/SC(=S)N(Cc3ccc(OC)cc3)C1=O)C(=O)N2 ZINC000012437256 521284738 /nfs/dbraw/zinc/28/47/38/521284738.db2.gz YLKRTFIRPDQNPS-ZCXUNETKSA-N 0 0 426.519 3.818 50 10 IHCARN COc1cc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc(OC)c1Br ZINC000012555675 522056094 /nfs/dbraw/zinc/05/60/94/522056094.db2.gz MIBDLZFARXMAJA-UHFFFAOYSA-N 0 0 449.345 3.575 50 10 IHCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)CCNC(=O)CCC(=O)c1cccs1 ZINC000012634755 523261202 /nfs/dbraw/zinc/26/12/02/523261202.db2.gz ZCLIBAMHAVTIKW-UHFFFAOYSA-N 0 0 441.597 3.866 50 10 IHCARN O=c1cccc2n1C[C@@H]1C[C@H]2C[N@H+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4)coc32)C1 ZINC000020761095 527487734 /nfs/dbraw/zinc/48/77/34/527487734.db2.gz AIDOZOLLMZNRMH-MJGOQNOKSA-N 0 0 440.499 3.947 50 10 biogenic IHCARN COc1ccc(N2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1 ZINC000009823750 536689119 /nfs/dbraw/zinc/68/91/19/536689119.db2.gz PVEBXYQGPDTFMC-UHFFFAOYSA-N 0 0 427.508 3.634 50 10 IHCARN COc1ccc(N2CCN(c3nc4ccccc4c4nc(-c5cccnc5)nn43)CC2)cc1 ZINC000009831076 536702077 /nfs/dbraw/zinc/70/20/77/536702077.db2.gz OICJHWLOHNHODE-UHFFFAOYSA-N 0 0 437.507 3.675 50 10 IHCARN COc1ccc(N2CCN(c3ncnc4sc(C(=O)N5CCCC5)c(C)c43)CC2)cc1 ZINC000010013138 536703281 /nfs/dbraw/zinc/70/32/81/536703281.db2.gz QBQOIMUCXQXAHI-UHFFFAOYSA-N 0 0 437.569 3.571 50 10 IHCARN CN1C(=O)C(=Cc2ccc(OCc3ccccc3)c(Br)c2)C(=O)N(C)C1=S ZINC000000660708 555526772 /nfs/dbraw/zinc/52/67/72/555526772.db2.gz OMAXMLBGXYNLRQ-UHFFFAOYSA-N 0 0 445.338 3.627 50 10 IHCARN CCOC(=O)c1ccc(N2C(=O)/C(=C\c3cccc([N+](=O)[O-])c3)C(C(=O)OC)=C2C)cc1 ZINC000001163531 555662955 /nfs/dbraw/zinc/66/29/55/555662955.db2.gz WGUZNLLBKTWZPU-UYRXBGFRSA-N 0 0 436.420 3.649 50 10 IHCARN CCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000001785910 555715249 /nfs/dbraw/zinc/71/52/49/555715249.db2.gz JJFOIHVGXLZRKL-LGMDPLHJSA-N 0 0 436.562 3.918 50 10 IHCARN O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000001832654 555719090 /nfs/dbraw/zinc/71/90/90/555719090.db2.gz ONMFXYFMCMAAMF-WFSQQTBHSA-N 0 0 439.967 3.988 50 10 IHCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000002988526 555874592 /nfs/dbraw/zinc/87/45/92/555874592.db2.gz COEXSEAIODHPPF-GZTJUZNOSA-N 0 0 435.548 3.602 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OS(C)(=O)=O ZINC000003000592 555877615 /nfs/dbraw/zinc/87/76/15/555877615.db2.gz ONNZIXNTPQGIKT-BOPFTXTBSA-N 0 0 435.548 3.748 50 10 IHCARN Cc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cc(Br)ccc2O)cc1 ZINC000008397350 556164216 /nfs/dbraw/zinc/16/42/16/556164216.db2.gz CNRFYIQFTTZXIG-QGZVFWFLSA-N 0 0 432.343 3.895 50 10 IHCARN COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=c2\sc3nc4ccccc4n3c2=O)c1C ZINC000009311744 556279967 /nfs/dbraw/zinc/27/99/67/556279967.db2.gz PEVRPBHBDFSJBP-NHDPSOOVSA-N 0 0 446.488 3.781 50 10 IHCARN COc1cccc(/C=C2\SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)c1OC ZINC000013714089 556286032 /nfs/dbraw/zinc/28/60/32/556286032.db2.gz CXHTUJNXZWBBPD-GDNBJRDFSA-N 0 0 434.926 3.903 50 10 IHCARN CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc1OC ZINC000013804750 556310932 /nfs/dbraw/zinc/31/09/32/556310932.db2.gz VZFQRHYKXZZTMH-PDGQHHTCSA-N 0 0 428.535 3.949 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)N1CCCC[C@@H]1CCO ZINC000013572030 556522625 /nfs/dbraw/zinc/52/26/25/556522625.db2.gz AIMAQRLODNGKQC-UDLNKVAWSA-N 0 0 439.002 3.695 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)Nc1cccc2nonc21 ZINC000013572426 556522818 /nfs/dbraw/zinc/52/28/18/556522818.db2.gz USSZXFFZMJWRCI-GDNBJRDFSA-N 0 0 428.470 3.592 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N1CCCC[C@H]1CCO ZINC000013575646 556525646 /nfs/dbraw/zinc/52/56/46/556525646.db2.gz YNUJJCXWMVNYOL-QPZRJEOCSA-N 0 0 444.622 3.988 50 10 IHCARN COc1cccc(N2CC(=O)N(c3cccc(OC)c3)[C@@H](c3ccc(N(C)C)cc3)C2=O)c1 ZINC000015413423 556526336 /nfs/dbraw/zinc/52/63/36/556526336.db2.gz DMHUJPLBOSXCPU-VWLOTQADSA-N 0 0 445.519 3.891 50 10 IHCARN Cc1ccc(CNc2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000016156417 556585721 /nfs/dbraw/zinc/58/57/21/556585721.db2.gz YWNYPKFBCPARQD-YVLHZVERSA-N 0 0 436.562 3.754 50 10 IHCARN CC1=CC2=NC(=O)/C(=C\c3cn(Cc4ccc5c(c4)OCO5)c4ccccc34)C(=N)N2O1 ZINC000032969674 556588757 /nfs/dbraw/zinc/58/87/57/556588757.db2.gz JLVISQPEQJMDLD-LBYCDZEQSA-N 0 0 426.432 3.869 50 10 IHCARN COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O)C1CCCCC1 ZINC000409413893 556641095 /nfs/dbraw/zinc/64/10/95/556641095.db2.gz MBLZTNICEWRBDK-GOSISDBHSA-N 0 0 429.513 3.743 50 10 IHCARN CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)ccc1O ZINC000013659817 556708191 /nfs/dbraw/zinc/70/81/91/556708191.db2.gz XSDUFBGBWSTVMH-YBEGLDIGSA-N 0 0 434.926 3.991 50 10 IHCARN Cc1ccc(C)n1-c1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2O)cc1 ZINC000071939408 556731191 /nfs/dbraw/zinc/73/11/91/556731191.db2.gz FRZATDRYFCBMDZ-UHFFFAOYSA-N 0 0 425.510 3.592 50 10 IHCARN N=C1/C(=C\c2cccn2CCOc2ccccc2)C(=O)N=C2SC(N3CCCCC3)=NN21 ZINC000020356547 557010495 /nfs/dbraw/zinc/01/04/95/557010495.db2.gz WZXPAFZOTFPEQA-ZBDPKVGCSA-N 0 0 448.552 3.630 50 10 IHCARN Cc1ccccc1OCCn1cccc1/C=C1\C(=N)N2N=C(N3CCCC3)SC2=NC1=O ZINC000020356375 557010558 /nfs/dbraw/zinc/01/05/58/557010558.db2.gz XYTUBHXHESZCJO-ZPBBSGJFSA-N 0 0 448.552 3.548 50 10 IHCARN COc1ccc(N2CCN(c3nccnc3SCC(=O)Nc3ccc(C)cc3)CC2)cc1 ZINC000033292903 557075866 /nfs/dbraw/zinc/07/58/66/557075866.db2.gz KGTHPAROOMVJGA-UHFFFAOYSA-N 0 0 449.580 3.851 50 10 IHCARN Cc1cc(/C=C2/C(C)=NN(c3ccccc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000033332157 557117177 /nfs/dbraw/zinc/11/71/77/557117177.db2.gz ACOIKUCXCHPSNU-HMAPJEAMSA-N 0 0 434.521 3.548 50 10 IHCARN CCOc1cc(/C=C2/C(=N)N3N=C(CC)SC3=NC2=O)ccc1OC(=O)c1ccco1 ZINC000015885144 557118858 /nfs/dbraw/zinc/11/88/58/557118858.db2.gz BBRGERLOSKMTRU-CCPUYDQRSA-N 0 0 438.465 3.927 50 10 IHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]23)cc1 ZINC000169694789 557210551 /nfs/dbraw/zinc/21/05/51/557210551.db2.gz AWAWUILLUYUZGG-VSKRKVRLSA-N 0 0 443.499 3.818 50 10 IHCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NC3=NC4=CC=C=C[C@H]4S3)C2=O)cc1 ZINC000026771398 557247704 /nfs/dbraw/zinc/24/77/04/557247704.db2.gz CWYHEWDXDLNUKP-WISAJEAXSA-N 0 0 439.587 3.783 50 10 IHCARN Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000100507526 557411736 /nfs/dbraw/zinc/41/17/36/557411736.db2.gz SVPLPOFICXSJLB-NTEUORMPSA-N 0 0 446.217 3.984 50 10 IHCARN Cc1ccc2occ(CC(=O)N(Cc3ccc(N(C)C)cc3)[C@H]3CCS(=O)(=O)C3)c2c1 ZINC000008611976 562958842 /nfs/dbraw/zinc/95/88/42/562958842.db2.gz WHCIHENAIFZMKY-NRFANRHFSA-N 0 0 440.565 3.566 50 10 IHCARN CN1CCCc2cc(CNC(=O)[C@H]3CCN(c4ccccc4Br)C3=O)ccc21 ZINC000083878023 568784333 /nfs/dbraw/zinc/78/43/33/568784333.db2.gz NIWIVXNJNFNGKM-QGZVFWFLSA-N 0 0 442.357 3.501 50 10 IHCARN Cc1c(C)c2cc(Cl)c([O-])c(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2oc1=O ZINC000524730519 568904196 /nfs/dbraw/zinc/90/41/96/568904196.db2.gz LNTKCLKRFQQGDY-CABCVRRESA-N 0 0 426.900 3.550 50 10 biogenic IHCARN COc1ccc(N2CCN(c3cc(SCC(=O)Nc4ccccc4)ncn3)CC2)cc1 ZINC000065133694 569110013 /nfs/dbraw/zinc/11/00/13/569110013.db2.gz SLPYKJUMDLBICE-UHFFFAOYSA-N 0 0 435.553 3.543 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3ccn4c(c3)nnc4-c3ccc(F)cc3)CC2)cc1 ZINC000065296283 569131583 /nfs/dbraw/zinc/13/15/83/569131583.db2.gz BBDDUEIJPBVJOL-UHFFFAOYSA-N 0 0 431.471 3.506 50 10 IHCARN CCc1c(C(=O)OCC(=O)Nc2ccc(N=Nc3ccccc3)cc2)cnc2ncnn21 ZINC000252452725 569184273 /nfs/dbraw/zinc/18/42/73/569184273.db2.gz YEOTXQFLCBQZRK-UHFFFAOYSA-N 0 0 429.440 3.898 50 10 IHCARN COc1cccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2/SC(=S)N(C)C2=O)c1 ZINC000027531666 569266239 /nfs/dbraw/zinc/26/62/39/569266239.db2.gz WWDFLMPDORZIQP-WOJGMQOQSA-N 0 0 446.506 3.892 50 10 IHCARN CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(OCC)cc3OCC)S2)CC1 ZINC000027570598 569273254 /nfs/dbraw/zinc/27/32/54/569273254.db2.gz UUXMSULESCOZME-UYRXBGFRSA-N 0 0 432.542 3.729 50 10 IHCARN CCN(C(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O)c1ccc(OC)cc1 ZINC000020108087 569334342 /nfs/dbraw/zinc/33/43/42/569334342.db2.gz JXBMQULMMYVCLD-UHFFFAOYSA-N 0 0 444.487 3.542 50 10 IHCARN CSC1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccccc4F)cc3)C(=N)N12 ZINC000020114642 569334766 /nfs/dbraw/zinc/33/47/66/569334766.db2.gz DHNHVUOEJRJWAP-VUBPNFDHSA-N 0 0 440.481 3.985 50 10 IHCARN Cc1ccc(C)n1-c1ccc(C)cc1C(=O)NC[C@@H](C)C(=O)NCCCc1c[nH]nc1C ZINC000095397408 569363644 /nfs/dbraw/zinc/36/36/44/569363644.db2.gz XODBRFGDYHISBB-QGZVFWFLSA-N 0 0 435.572 3.549 50 10 IHCARN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)NC(C)(C)C)cc1 ZINC000095470934 569371906 /nfs/dbraw/zinc/37/19/06/569371906.db2.gz RJHFGANUCJIWPF-ZHZULCJRSA-N 0 0 426.542 3.790 50 10 IHCARN CCN(CC)c1ccc(CN(CC2CC2)C(=O)NC(C)(C)C)c(OS(=O)(=O)CC)c1 ZINC000096289782 569390757 /nfs/dbraw/zinc/39/07/57/569390757.db2.gz CCDOXTREJSRHJE-UHFFFAOYSA-N 0 0 439.622 3.981 50 10 IHCARN O=C(NCc1ccc(N2CCCCC2)cc1)C1CCN(c2cnc3nccnc3c2)CC1 ZINC000096387393 569398898 /nfs/dbraw/zinc/39/88/98/569398898.db2.gz CWLIEXDEPBNOPX-UHFFFAOYSA-N 0 0 430.556 3.548 50 10 IHCARN COc1ccc(N2CCN([C@@H](CNC(=O)c3ccc(F)c(F)c3)c3ccco3)CC2)cc1 ZINC000056946234 569428142 /nfs/dbraw/zinc/42/81/42/569428142.db2.gz SXQZRZCYUUWTIL-QFIPXVFZSA-N 0 0 441.478 3.860 50 10 IHCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)c2C)cc1 ZINC000003295951 569444654 /nfs/dbraw/zinc/44/46/54/569444654.db2.gz ZVUJUJSXHIJXMG-UHFFFAOYSA-N 0 0 442.449 3.890 50 10 IHCARN COc1cc(C(C)=O)ccc1OC[C@H](O)CN(Cc1ccco1)Cc1ccccc1O ZINC000003342388 569446969 /nfs/dbraw/zinc/44/69/69/569446969.db2.gz CGOJTLQHODCMLN-HXUWFJFHSA-N 0 0 425.481 3.639 50 10 IHCARN CCc1cccc2c(/C=C3\c4ccccc4N(C)C3=O)cn(CC(=O)N3CCOCC3)c21 ZINC000003646680 569455595 /nfs/dbraw/zinc/45/55/95/569455595.db2.gz ICCXMVZOGOOTEH-PXLXIMEGSA-N 0 0 429.520 3.580 50 10 IHCARN CC(=O)c1ccc(-c2ccc(C=C3C(C)=NN(c4ccc(S(N)(=O)=O)cc4)C3=O)o2)cc1 ZINC000008497193 569466759 /nfs/dbraw/zinc/46/67/59/569466759.db2.gz AYZMJSJKJUUCMZ-BKUYFWCQSA-N 0 0 449.488 3.603 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)c(C)n1-c1ccc2c(c1)CCC2 ZINC000008720644 569471619 /nfs/dbraw/zinc/47/16/19/569471619.db2.gz UYXNCEVJBCYSAZ-RUZDIDTESA-N 0 0 431.492 3.826 50 10 IHCARN Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C)c(C)n1-c1ccc2c(c1)OCO2 ZINC000008721144 569471686 /nfs/dbraw/zinc/47/16/86/569471686.db2.gz OPLREGCHMRUFJT-UHFFFAOYSA-N 0 0 447.520 3.988 50 10 IHCARN CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000008819117 569477094 /nfs/dbraw/zinc/47/70/94/569477094.db2.gz YMIUQQRJQSNOEW-NVMNQCDNSA-N 0 0 442.518 3.654 50 10 IHCARN COc1ccccc1/C=C1/SC(=S)N(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O ZINC000008870240 569480555 /nfs/dbraw/zinc/48/05/55/569480555.db2.gz KZJOQLAQQZCNDF-OVCLIPMQSA-N 0 0 432.439 3.740 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000008894458 569483675 /nfs/dbraw/zinc/48/36/75/569483675.db2.gz ZJMIHVHEAUGVOC-SANMLTNESA-N 0 0 443.503 3.815 50 10 IHCARN CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)SC1=S ZINC000009280107 569518514 /nfs/dbraw/zinc/51/85/14/569518514.db2.gz KLHONSCMWFQHRB-SFQUDFHCSA-N 0 0 435.548 3.684 50 10 IHCARN CCOc1cccc(C(=O)N(Cc2ccc(N(CC)CC)cc2)[C@H]2CCS(=O)(=O)C2)c1 ZINC000009280941 569518564 /nfs/dbraw/zinc/51/85/64/569518564.db2.gz DUOWRSCNXPEQPN-QFIPXVFZSA-N 0 0 444.597 3.761 50 10 IHCARN COc1cccc(N2C(=O)/C(=C\c3cc4cc5c(cc4[nH]c3=O)OCO5)SC2=S)c1 ZINC000009419695 569532526 /nfs/dbraw/zinc/53/25/26/569532526.db2.gz IWURSGWQTACBQJ-CNHKJKLMSA-N 0 0 438.486 3.671 50 10 IHCARN Cc1cc(-c2csc(NC(=O)CN3CSCC3=O)n2)c(C)n1-c1ccc(C)cc1 ZINC000009654866 569556576 /nfs/dbraw/zinc/55/65/76/569556576.db2.gz VKWOCSADMLRTRQ-UHFFFAOYSA-N 0 0 426.567 3.997 50 10 IHCARN Cc1cc(C(=O)CSc2nnc3nc(C)cc(C)n32)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000009788950 569567974 /nfs/dbraw/zinc/56/79/74/569567974.db2.gz KKXDINSNEPRGHM-UHFFFAOYSA-N 0 0 449.536 3.895 50 10 IHCARN Cc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000001184303 132238864 /nfs/dbraw/zinc/23/88/64/132238864.db2.gz OBOHXVMKMBNZPS-HKWRFOASSA-N 0 0 437.590 3.545 50 10 IHCARN COc1cc(OC)c(OC)cc1/C=C1/SC(N2CCN(c3ccccc3)CC2)=NC1=O ZINC000010382339 132246654 /nfs/dbraw/zinc/24/66/54/132246654.db2.gz VYWKDNGDRZKLCT-KGENOOAVSA-N 0 0 439.537 3.505 50 10 IHCARN O=C1S/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000009233949 132310290 /nfs/dbraw/zinc/31/02/90/132310290.db2.gz NYQYHOVWNIBDRT-CPNJWEJPSA-N 0 0 425.466 3.668 50 10 IHCARN CCOC(=O)CCc1c(C)c2ccc3c(c2oc1=O)CN(c1ccc2c(c1)OCO2)CO3 ZINC000009302557 132313035 /nfs/dbraw/zinc/31/30/35/132313035.db2.gz JRPDDOPAFVXWHF-UHFFFAOYSA-N 0 0 437.448 3.682 50 10 IHCARN COc1ccc(N2CCN(C(=O)CNC(=O)c3ccc(Oc4ccccc4)cc3)CC2)cc1 ZINC000009337191 132313953 /nfs/dbraw/zinc/31/39/53/132313953.db2.gz VTUMWCHINRBXIS-UHFFFAOYSA-N 0 0 445.519 3.566 50 10 IHCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)COc1ccc(C(=O)c2ccccc2)cc1 ZINC000009697907 132326425 /nfs/dbraw/zinc/32/64/25/132326425.db2.gz QEFRVUMTENCCCV-UHFFFAOYSA-N 0 0 444.531 3.792 50 10 IHCARN Cc1cc(C(=O)CN2c3ccccc3CC[C@H]2C)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000013071734 132343956 /nfs/dbraw/zinc/34/39/56/132343956.db2.gz AQAFTRQCXCYBNE-MRXNPFEDSA-N 0 0 437.565 3.766 50 10 IHCARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1ccccc1F ZINC000020236642 520620718 /nfs/dbraw/zinc/62/07/18/520620718.db2.gz SQRCXQDZVRDGMP-HPFDFQMNSA-N 0 0 435.411 3.894 50 10 IHCARN CCCN(C(=O)CSc1ncc(-c2ccccc2)n1CC(C)C)[C@H]1CCS(=O)(=O)C1 ZINC000012506608 521420045 /nfs/dbraw/zinc/42/00/45/521420045.db2.gz SFYVZMCHGXZYMV-IBGZPJMESA-N 0 0 449.642 3.724 50 10 IHCARN CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/c3cccs3)SC2=S)cc1 ZINC000001839175 521495148 /nfs/dbraw/zinc/49/51/48/521495148.db2.gz DDDUALSLQKJJIG-GDNBJRDFSA-N 0 0 432.548 3.765 50 10 IHCARN COC(=O)c1cccc(-n2c(C)cc(/C=c3\sc4nc5ccccc5n4c3=O)c2C)c1 ZINC000017096510 522188938 /nfs/dbraw/zinc/18/89/38/522188938.db2.gz YZDILZMFJWHNET-BKUYFWCQSA-N 0 0 429.501 3.651 50 10 IHCARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc(F)c2)N2CCc3ccccc32)cc1 ZINC000016914908 522246006 /nfs/dbraw/zinc/24/60/06/522246006.db2.gz LYOROPBQUWGBGQ-XMMPIXPASA-N 0 0 439.556 3.974 50 10 IHCARN COC(=O)c1ccccc1-c1ccc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)o1 ZINC000033145044 522252794 /nfs/dbraw/zinc/25/27/94/522252794.db2.gz HNGFJBDYGMUWTC-DUTHXDNBSA-N 0 0 448.382 3.915 50 10 IHCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCC(=O)c1ccc(Br)cc1 ZINC000016134495 523264383 /nfs/dbraw/zinc/26/43/83/523264383.db2.gz DOADNAUWFIFWRV-UHFFFAOYSA-N 0 0 445.357 3.907 50 10 IHCARN COc1ccc(N2CCN(C(=O)COc3ccc(Cl)cc3Br)CC2)cc1 ZINC000001112179 524413525 /nfs/dbraw/zinc/41/35/25/524413525.db2.gz VSPVBJJZHPCKME-UHFFFAOYSA-N 0 0 439.737 3.839 50 10 IHCARN COc1ccc(OCCCOc2ccc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)cc2)cc1 ZINC000020236428 524949280 /nfs/dbraw/zinc/94/92/80/524949280.db2.gz QNPRQCNDQRMMAX-XOLKAKTPSA-N 0 0 433.464 3.993 50 10 IHCARN Cc1cc2nc(C(F)(F)F)c(=O)n([C@H](C)C(=O)NCc3ccc(N(C)C)cc3)c2cc1C ZINC000032945102 525670663 /nfs/dbraw/zinc/67/06/63/525670663.db2.gz QQIPAMMVIYNEGC-OAHLLOKOSA-N 0 0 446.473 3.976 50 10 IHCARN Cc1cc(C(=O)COC(=O)c2cccnc2N2CCCC2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000012543165 526212452 /nfs/dbraw/zinc/21/24/52/526212452.db2.gz BEGJIIROUBPLLZ-UHFFFAOYSA-N 0 0 447.491 3.858 50 10 IHCARN Nc1nc(-c2ccccc2)c(/N=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 ZINC000017178381 527539558 /nfs/dbraw/zinc/53/95/58/527539558.db2.gz CXLBGLUYDXUUDF-GHVJWSGMSA-N 0 0 429.527 3.829 50 10 IHCARN Cc1cc(/C=C2\C(C)=NN(c3ccccc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000000635629 555516771 /nfs/dbraw/zinc/51/67/71/555516771.db2.gz ACOIKUCXCHPSNU-HYARGMPZSA-N 0 0 434.521 3.548 50 10 IHCARN CN(C)c1ccc([C@H]2N(C(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 ZINC000001063314 555617068 /nfs/dbraw/zinc/61/70/68/555617068.db2.gz HDVXGNRLVXIEKY-QHCPKHFHSA-N 0 0 435.549 3.598 50 10 IHCARN O=C1/C(=C\c2ccc(OCc3ccccc3)cc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000001139077 555648875 /nfs/dbraw/zinc/64/88/75/555648875.db2.gz ATJNUJYULAQEOK-MIQLPHMESA-N 0 0 445.587 3.654 50 10 IHCARN CCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3)C2=O)SC1=S ZINC000001790305 555716013 /nfs/dbraw/zinc/71/60/13/555716013.db2.gz PMTNNGPQCGDLOF-HNENSFHCSA-N 0 0 437.546 3.653 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)cc(OC)c1OC ZINC000002259862 555763531 /nfs/dbraw/zinc/76/35/31/555763531.db2.gz ODFIFVLULHTFIO-BOPFTXTBSA-N 0 0 444.534 3.567 50 10 IHCARN COc1cc(/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OC(=O)c1ccco1 ZINC000002970963 556152147 /nfs/dbraw/zinc/15/21/47/556152147.db2.gz KSCZKRMLVFGVTB-XWAFYUISSA-N 0 0 445.518 3.888 50 10 IHCARN CCCCN1C(=O)/C(=C/c2ccc(OC)cc2OC)C(=O)N(CCc2ccccc2)C1=O ZINC000008431369 556171072 /nfs/dbraw/zinc/17/10/72/556171072.db2.gz WVQJEJHMEKCETG-PGMHBOJBSA-N 0 0 436.508 3.921 50 10 IHCARN CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3O)C2)c1 ZINC000009060592 556244012 /nfs/dbraw/zinc/24/40/12/556244012.db2.gz PFZYTVTUFWJRCS-SFHVURJKSA-N 0 0 441.534 3.817 50 10 IHCARN O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)NCCc1c[nH]c2ccccc12 ZINC000013573058 556523443 /nfs/dbraw/zinc/52/34/43/556523443.db2.gz ZQGSUNHVHPAPHL-YBFXNURJSA-N 0 0 439.537 3.867 50 10 IHCARN C[C@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000013575686 556525652 /nfs/dbraw/zinc/52/56/52/556525652.db2.gz SWSFZLVFJKSMFE-FDIDITGRSA-N 0 0 446.981 3.994 50 10 IHCARN CCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCCC2)SC1=S ZINC000016741303 556635132 /nfs/dbraw/zinc/63/51/32/556635132.db2.gz QWSPJGQIRPYJML-PEZBUJJGSA-N 0 0 428.583 3.686 50 10 IHCARN Cc1ccc(NC(=O)c2nnc(SCC(=O)NCc3ccc(N(C)C)cc3)s2)cc1 ZINC000033011814 556659645 /nfs/dbraw/zinc/65/96/45/556659645.db2.gz HOOIZWHFOUPPSN-UHFFFAOYSA-N 0 0 441.582 3.573 50 10 IHCARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1ccc(C)cc1 ZINC000013879170 556748807 /nfs/dbraw/zinc/74/88/07/556748807.db2.gz AGBIQTWJQSVPFE-OTXCQBAASA-N 0 0 433.464 3.912 50 10 IHCARN Cc1ccc(C(=O)NC2(NCCc3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1 ZINC000020223543 557000568 /nfs/dbraw/zinc/00/05/68/557000568.db2.gz KFMWBZUVNMMCOP-UHFFFAOYSA-N 0 0 432.907 3.986 50 10 IHCARN CN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)S2)CC1 ZINC000020323857 557007693 /nfs/dbraw/zinc/00/76/93/557007693.db2.gz CSHDSSBEFFZDFU-BOPFTXTBSA-N 0 0 432.889 3.726 50 10 IHCARN O=S(=O)(c1cccs1)N1CCN(Cc2cc3c(cc2O)[nH]c2ccccc23)CC1 ZINC000049581394 557116596 /nfs/dbraw/zinc/11/65/96/557116596.db2.gz QNGMMJWTJXVGDC-UHFFFAOYSA-N 0 0 427.551 3.595 50 10 IHCARN O=C1C(=Cc2c(O)cccc2[N+](=O)[O-])C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 ZINC000095099967 557156141 /nfs/dbraw/zinc/15/61/41/557156141.db2.gz BKDYQILBAMEEQZ-UHFFFAOYSA-N 0 0 429.388 3.884 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 ZINC000169617643 557208141 /nfs/dbraw/zinc/20/81/41/557208141.db2.gz TYOWENJNRJXUCB-HBMCJLEFSA-N 0 0 441.414 3.521 50 10 IHCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NC3=NC4=CC=C=C[C@@H]4S3)C2=O)cc1 ZINC000026771397 557247842 /nfs/dbraw/zinc/24/78/42/557247842.db2.gz CWYHEWDXDLNUKP-BQGMYUGNSA-N 0 0 439.587 3.783 50 10 IHCARN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccc(C)cc3)N=C2C)cc1 ZINC000101124749 557261173 /nfs/dbraw/zinc/26/11/73/557261173.db2.gz RNYIDLLFYDCWRP-RCCKNPSSSA-N 0 0 426.542 3.744 50 10 IHCARN COc1cccc(NC(=O)CN2C(=O)/C(=C\c3ccc(OC)c(OC)c3)SC2=S)c1 ZINC000027530599 557264105 /nfs/dbraw/zinc/26/41/05/557264105.db2.gz DEJSMUKGDCKRPE-VCHYOVAHSA-N 0 0 444.534 3.552 50 10 IHCARN CCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccco2)C1=O ZINC000033344828 557333872 /nfs/dbraw/zinc/33/38/72/557333872.db2.gz KXVOWCBNPXDEMK-RVDMUPIBSA-N 0 0 426.523 3.511 50 10 IHCARN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1ccccc1O ZINC000014997789 557841009 /nfs/dbraw/zinc/84/10/09/557841009.db2.gz BHNVPECGHKKPHU-OFNKIYASSA-N 0 0 430.504 3.605 50 10 IHCARN COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1 ZINC000001010387 568652024 /nfs/dbraw/zinc/65/20/24/568652024.db2.gz KAUAYKAQCXGRQR-UHFFFAOYSA-N 0 0 436.449 3.909 50 10 IHCARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(N(CC)CC)cc2)N3)C1 ZINC000004091831 568761969 /nfs/dbraw/zinc/76/19/69/568761969.db2.gz DJKOZFLTIQYWSP-LJQANCHMSA-N 0 0 428.558 3.963 50 10 IHCARN COC(=O)CN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)SC1=S ZINC000001238451 568774407 /nfs/dbraw/zinc/77/44/07/568774407.db2.gz NPISJPPUEYVSRB-ODLFYWEKSA-N 0 0 443.546 3.957 50 10 IHCARN COC(=O)c1ccc(-c2ccc(/C=C3\C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)o2)cc1 ZINC000032109462 568781438 /nfs/dbraw/zinc/78/14/38/568781438.db2.gz BBICDOOZFGRCDZ-OYDJDMIMSA-N 0 0 448.382 3.915 50 10 IHCARN Cc1ccc(C)n1-c1ccsc1-c1cc2nc(C3=CN[C@H]4SCCN4C3=O)ccn2n1 ZINC000001403926 568786964 /nfs/dbraw/zinc/78/69/64/568786964.db2.gz PBAHGUWSLNWOSH-JOCHJYFZSA-N 0 0 448.577 3.668 50 10 IHCARN Cc1cc(C(=O)N(C)[C@H](C)c2cccc(S(N)(=O)=O)c2)c(C)n1-c1cccc(C)c1 ZINC000084213240 568796287 /nfs/dbraw/zinc/79/62/87/568796287.db2.gz SXGSRZKMKYGVMQ-QGZVFWFLSA-N 0 0 425.554 3.883 50 10 IHCARN N=C1/C(=C/c2cc(Br)ccc2O)C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000015800397 568839627 /nfs/dbraw/zinc/83/96/27/568839627.db2.gz KIHNXTRQPVGSBO-HJDDMPKESA-N 0 0 427.283 3.822 50 10 IHCARN CC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1cc(Cl)ccc1O)N2 ZINC000065298044 569131882 /nfs/dbraw/zinc/13/18/82/569131882.db2.gz FXOMMLNJRXQZFT-IBGZPJMESA-N 0 0 441.915 3.637 50 10 biogenic IHCARN CS(=O)(=O)Nc1ccccc1[C@@H]1CC(c2ccccc2O)=NN1C(=O)c1ccccc1 ZINC000252481051 569186488 /nfs/dbraw/zinc/18/64/88/569186488.db2.gz CHGZEBQWZPCTHU-NRFANRHFSA-N 0 0 435.505 3.755 50 10 IHCARN COc1cc(/C=C2/C(=N)N3N=C(c4ccccc4C)SC3=NC2=O)cc(OC)c1OC ZINC000027549222 569271854 /nfs/dbraw/zinc/27/18/54/569271854.db2.gz ATFTVHATNQGALD-POCCGPMPSA-N 0 0 436.493 3.688 50 10 IHCARN Cc1ccc(C)c(OCCn2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c3ccccc32)c1 ZINC000002395880 569298306 /nfs/dbraw/zinc/29/83/06/569298306.db2.gz XUZIMSWOTAWIGK-UHFFFAOYSA-N 0 0 431.492 3.771 50 10 IHCARN COc1ccccc1Oc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C)C1=O ZINC000002436261 569303801 /nfs/dbraw/zinc/30/38/01/569303801.db2.gz BJQRDOZKNKYYBL-WJDWOHSUSA-N 0 0 439.518 3.635 50 10 IHCARN O=C1c2ccccc2-c2onc3c2c1c(NC1CCCCC1)cc3N1CCN(CCO)CC1 ZINC000020322257 569360187 /nfs/dbraw/zinc/36/01/87/569360187.db2.gz AZWPIDQKDQFFBR-UHFFFAOYSA-N 0 0 446.551 3.898 50 10 IHCARN CN(C)c1ccc(C=C(C(=O)NCCc2ccccc2)C(=O)NCCc2ccccc2)cc1 ZINC000003256477 569443104 /nfs/dbraw/zinc/44/31/04/569443104.db2.gz FGFWGPFISNXIGX-UHFFFAOYSA-N 0 0 441.575 3.854 50 10 IHCARN Cc1cc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)c(C)n1-c1ccccc1 ZINC000003333573 569446548 /nfs/dbraw/zinc/44/65/48/569446548.db2.gz OLPSZWKQQSSPLV-UHFFFAOYSA-N 0 0 426.494 3.505 50 10 IHCARN COc1cc(OC)cc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000067245531 569465915 /nfs/dbraw/zinc/46/59/15/569465915.db2.gz SRNVUAUAFDYUIS-UHFFFAOYSA-N 0 0 446.500 3.622 50 10 IHCARN COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccccc2[N+](=O)[O-])C1=O ZINC000008819317 569477050 /nfs/dbraw/zinc/47/70/50/569477050.db2.gz RXCCYCXZCAFFHP-ATVHPVEESA-N 0 0 443.506 3.833 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1-c1cccc(F)c1 ZINC000008862313 569480141 /nfs/dbraw/zinc/48/01/41/569480141.db2.gz NYPOKHNKPGYIEY-VWLOTQADSA-N 0 0 431.467 3.809 50 10 IHCARN COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccc(F)cc1 ZINC000008872527 569480921 /nfs/dbraw/zinc/48/09/21/569480921.db2.gz MJCSPYYTLQVYPW-UYRXBGFRSA-N 0 0 425.456 3.758 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2F)SC1=S)N1CCCC[C@@H]1CCO ZINC000009215859 569512052 /nfs/dbraw/zinc/51/20/52/569512052.db2.gz JRAUWYNRIDEGMG-VVZNPABPSA-N 0 0 436.574 3.571 50 10 IHCARN COc1ccc(-n2c(C)cc(C(=O)COC(=O)CNC(=O)c3ccc(C)s3)c2C)cc1 ZINC000009284329 569519066 /nfs/dbraw/zinc/51/90/66/569519066.db2.gz GZQNAQFWZJBCPX-UHFFFAOYSA-N 0 0 440.521 3.629 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cccc2nonc21 ZINC000009302779 569520900 /nfs/dbraw/zinc/52/09/00/569520900.db2.gz ZPGPUNWYNZQKIO-WJDWOHSUSA-N 0 0 442.497 3.982 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)N1CCCC[C@H]1CCO ZINC000009348106 569524418 /nfs/dbraw/zinc/52/44/18/569524418.db2.gz QOHHWIXVTVZSMI-SKQHNDAPSA-N 0 0 436.574 3.571 50 10 IHCARN CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2ccccc2)[C@@H](c2ccccc2O)C1 ZINC000009418921 569532487 /nfs/dbraw/zinc/53/24/87/569532487.db2.gz UTEPDQTXASCJSN-OAQYLSRUSA-N 0 0 435.505 3.755 50 10 IHCARN O=C1/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCO4)SC(=S)N1c1ccccc1F ZINC000009419961 569532628 /nfs/dbraw/zinc/53/26/28/569532628.db2.gz RVHPPROODZUTMT-REZTVBANSA-N 0 0 426.450 3.802 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)Nc1ccc2oc(=O)ccc2c1 ZINC000009429884 569533768 /nfs/dbraw/zinc/53/37/68/569533768.db2.gz PCIWPZFQSGNEDM-MFOYZWKCSA-N 0 0 440.477 3.772 50 10 IHCARN CCOc1cc(/C=C2/C(=N)N3N=C(COc4ccccc4C)SC3=NC2=O)ccc1O ZINC000009461857 569537169 /nfs/dbraw/zinc/53/71/69/569537169.db2.gz TWZDKZDJEDNFMF-VKMKFJCDSA-N 0 0 436.493 3.797 50 10 IHCARN Cc1ccc(C)n1-c1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)s2)cc1 ZINC000009896801 569573038 /nfs/dbraw/zinc/57/30/38/569573038.db2.gz DOXFPOINUDCJOR-UHFFFAOYSA-N 0 0 443.594 3.870 50 10 IHCARN Cc1cc(C(=O)CS[C@H]2NC(=O)CC(=O)N2CC(C)C)c(C)n1-c1ccc(C)c(F)c1 ZINC000010427838 569582036 /nfs/dbraw/zinc/58/20/36/569582036.db2.gz HOWKOUDNRGVJOW-QHCPKHFHSA-N 0 0 445.560 3.746 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3ccc(C[S@@](=O)c4cccc(C)c4)o3)CC2)cc1 ZINC000008589153 132283434 /nfs/dbraw/zinc/28/34/34/132283434.db2.gz BHLZILOJSSGNLM-HKBQPEDESA-N 0 0 438.549 3.867 50 10 IHCARN O=C1c2ccccc2N[C@@H](c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1Cc1ccco1 ZINC000009130955 132306273 /nfs/dbraw/zinc/30/62/73/132306273.db2.gz AYGDLQYWDIKNCV-JOCHJYFZSA-N 0 0 434.452 3.791 50 10 IHCARN CC(C)Oc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)cc1 ZINC000021886910 519778736 /nfs/dbraw/zinc/77/87/36/519778736.db2.gz GCTFUDWUKQZGBM-VWLOTQADSA-N 0 0 437.584 3.660 50 10 IHCARN CC(C)Oc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)cc1 ZINC000021886908 519778769 /nfs/dbraw/zinc/77/87/69/519778769.db2.gz GCTFUDWUKQZGBM-RUZDIDTESA-N 0 0 437.584 3.660 50 10 IHCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=N)S1 ZINC000020208219 521630067 /nfs/dbraw/zinc/63/00/67/521630067.db2.gz ZTVCQRISIZIROU-FZKGXIISSA-N 0 0 448.913 3.611 50 10 IHCARN CC[C@H](C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCCCC2)SC1=S ZINC000012614464 523945732 /nfs/dbraw/zinc/94/57/32/523945732.db2.gz ZIVQSYOJVLDBRW-BXWAGETQSA-N 0 0 428.583 3.685 50 10 IHCARN O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)N[C@H]1CCCc2ccccc21 ZINC000012618951 526915710 /nfs/dbraw/zinc/91/57/10/526915710.db2.gz RCNZMKYIDWOLDG-QFIPXVFZSA-N 0 0 439.467 3.813 50 10 IHCARN O=C(COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)NCc1ccccc1 ZINC000035240637 526915810 /nfs/dbraw/zinc/91/58/10/526915810.db2.gz RDCKLZHXXJIUCE-UHFFFAOYSA-N 0 0 433.847 3.589 50 10 IHCARN O=C(COC(=O)c1cccs1)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000035073453 526918270 /nfs/dbraw/zinc/91/82/70/526918270.db2.gz QHGFUAGYWPTAOG-UHFFFAOYSA-N 0 0 425.849 3.972 50 10 IHCARN O=C1C[C@H](c2ccc(O)c(O)c2)c2c(=O)[nH]c(SCc3ccc(Cl)cc3)nc2N1 ZINC000021784081 527031587 /nfs/dbraw/zinc/03/15/87/527031587.db2.gz VXPDXWUJFDPEJL-CYBMUJFWSA-N 0 0 429.885 3.601 50 10 IHCARN CC(C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000009374510 535125243 /nfs/dbraw/zinc/12/52/43/535125243.db2.gz YQJSFBFYMPJHAN-VOSWBJTRSA-N 0 0 442.610 3.786 50 10 IHCARN Cc1ccccc1OCCn1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2ccccc21 ZINC000000666857 555528993 /nfs/dbraw/zinc/52/89/93/555528993.db2.gz MSSROHZXQKPEPN-UHFFFAOYSA-N 0 0 433.533 3.627 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NC1CCCCC1 ZINC000001145208 555652616 /nfs/dbraw/zinc/65/26/16/555652616.db2.gz XLWWHASUAFEQGV-PDGQHHTCSA-N 0 0 432.567 3.846 50 10 IHCARN CCOC(=O)CCN1c2cc(OC)ccc2S/C1=C/C=C1\SC(=S)N(C)C1=O ZINC000001193894 555676135 /nfs/dbraw/zinc/67/61/35/555676135.db2.gz PMEWDMHZBNQXLR-BSHIDLADSA-N 0 0 436.580 3.776 50 10 IHCARN CC(C)N1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3)C2=O)SC1=S ZINC000001742077 555711754 /nfs/dbraw/zinc/71/17/54/555711754.db2.gz IPFOYJMTGJDRMI-HNENSFHCSA-N 0 0 437.546 3.652 50 10 IHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(Sc3ccccc3)nc12 ZINC000002202361 555757527 /nfs/dbraw/zinc/75/75/27/555757527.db2.gz UGGLFXKJANUDFH-PTNGSMBKSA-N 0 0 425.560 3.985 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)ccc1OS(C)(=O)=O ZINC000003002214 555877894 /nfs/dbraw/zinc/87/78/94/555877894.db2.gz OIVYMMKDQSNUIO-BOPFTXTBSA-N 0 0 435.548 3.748 50 10 IHCARN CCN(CC)c1ccc([C@@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4)NN32)cc1 ZINC000004030401 555953917 /nfs/dbraw/zinc/95/39/17/555953917.db2.gz HAVMUSQKRLCBME-OAQYLSRUSA-N 0 0 448.596 3.812 50 10 aggregator IHCARN COC(=O)C1=C(C(=O)OC)SC(=C2c3cc(OC)ccc3NC(C)(C)C2=S)S1 ZINC000006077075 556074821 /nfs/dbraw/zinc/07/48/21/556074821.db2.gz GVCNHKFSOMVXJU-UHFFFAOYSA-N 0 0 437.564 3.975 50 10 IHCARN CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3C)C2=O)ccc1O ZINC000002685593 556118914 /nfs/dbraw/zinc/11/89/14/556118914.db2.gz KAOJZSHGUFXPMD-WOJGMQOQSA-N 0 0 428.535 3.954 50 10 IHCARN COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)NCCc1c[nH]c2ccccc12 ZINC000009060073 556243911 /nfs/dbraw/zinc/24/39/11/556243911.db2.gz LEPYZCGZSPCTNX-HAHDFKILSA-N 0 0 434.471 3.679 50 10 IHCARN COc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3OC)SC2=S)cc1 ZINC000003071902 556245072 /nfs/dbraw/zinc/24/50/72/556245072.db2.gz LYEILGNYKCGYPG-AQTBWJFISA-N 0 0 428.535 3.934 50 10 IHCARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000013787419 556309483 /nfs/dbraw/zinc/30/94/83/556309483.db2.gz QHXZPCUSIUFKAP-NJDAHSKKSA-N 0 0 436.851 3.802 50 10 IHCARN CCOc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000009907482 556316353 /nfs/dbraw/zinc/31/63/53/556316353.db2.gz VWLLUXFHKPGMIS-OVCLIPMQSA-N 0 0 448.903 3.713 50 10 IHCARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000015277551 556514934 /nfs/dbraw/zinc/51/49/34/556514934.db2.gz HJHKXSHNECMLOX-BOCITWAFSA-N 0 0 444.487 3.619 50 10 IHCARN C[C@H](C(=O)N1CCCC[C@H]1CCO)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000013572994 556523525 /nfs/dbraw/zinc/52/35/25/556523525.db2.gz DJVIYPBCLKBNMV-RQUCNENLSA-N 0 0 439.002 3.693 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)N1CCCC[C@H]1CCO ZINC000013573983 556524401 /nfs/dbraw/zinc/52/44/01/556524401.db2.gz GWEWAQGVYLCCIX-MUBYSKIDSA-N 0 0 439.002 3.695 50 10 IHCARN CC(C)[C@@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000013575135 556525283 /nfs/dbraw/zinc/52/52/83/556525283.db2.gz RPTNBMHDRBUCBY-STIKNRRDSA-N 0 0 440.590 3.977 50 10 IHCARN CCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCC(C)CC2)SC1=S ZINC000033334784 556562057 /nfs/dbraw/zinc/56/20/57/556562057.db2.gz ACENZBYPRKPCPK-SFQUDFHCSA-N 0 0 442.610 3.850 50 10 IHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(N3CCCC3)nc12 ZINC000016737445 556633896 /nfs/dbraw/zinc/63/38/96/556633896.db2.gz BVFGUOVSORMADL-LGMDPLHJSA-N 0 0 440.594 3.747 50 10 IHCARN COc1cccc(C(=O)NN2C(=O)/C(=C/c3ccc(OC(F)F)cc3)SC2=S)c1 ZINC000001465916 556756439 /nfs/dbraw/zinc/75/64/39/556756439.db2.gz OOBLVHKVIXRKSL-DHDCSXOGSA-N 0 0 436.461 3.843 50 10 IHCARN COc1cccc(CNC(=O)c2cccc(NS(=O)(=O)c3cc(C)ccc3C)c2)c1O ZINC000058418108 556786964 /nfs/dbraw/zinc/78/69/64/556786964.db2.gz WWNZAXOYIUIUMR-UHFFFAOYSA-N 0 0 440.521 3.748 50 10 IHCARN C[C@@H]1CN(c2ccc(CNC(=O)c3csc(-c4ccccn4)n3)cc2F)C[C@H](C)O1 ZINC000058433033 556787931 /nfs/dbraw/zinc/78/79/31/556787931.db2.gz XLBQZWOAXWXOFP-GASCZTMLSA-N 0 0 426.517 3.888 50 10 IHCARN COc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(N5CCCC5)SC4=NC3=O)c2C)c1 ZINC000020356373 557010506 /nfs/dbraw/zinc/01/05/06/557010506.db2.gz RHEDTTUHWOPALF-IEHORWCKSA-N 0 0 448.552 3.775 50 10 IHCARN COc1ccc(OC[C@H](O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)cc1 ZINC000604404548 557247542 /nfs/dbraw/zinc/24/75/42/557247542.db2.gz DIHGLTSVRIVBGL-MRXNPFEDSA-N 0 0 427.456 3.661 50 10 biogenic IHCARN CCCCOC(=O)c1cc(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)ccc1Cl ZINC000027501318 557263125 /nfs/dbraw/zinc/26/31/25/557263125.db2.gz FDPSCDLGUJBQOO-UHFFFAOYSA-N 0 0 444.871 3.991 50 10 IHCARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000101664975 557293963 /nfs/dbraw/zinc/29/39/63/557293963.db2.gz MYVHULKDZGGZQS-PXLXIMEGSA-N 0 0 438.524 3.812 50 10 IHCARN CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000000908315 568636395 /nfs/dbraw/zinc/63/63/95/568636395.db2.gz HHVYVYQNZMRJDV-UHFFFAOYSA-N 0 0 444.491 3.760 50 10 IHCARN CCOC(=O)c1c(NC(=O)C[C@H]2Nc3ccccc3NC2=O)sc2c1CC[C@@H](C)C2 ZINC000000938428 568639532 /nfs/dbraw/zinc/63/95/32/568639532.db2.gz PLCSJGVUVKLDSV-MLGOLLRUSA-N 0 0 427.526 3.811 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)c(OC)c1 ZINC000001298579 568778829 /nfs/dbraw/zinc/77/88/29/568778829.db2.gz YVQCXQLTQGTPIL-SXGWCWSVSA-N 0 0 434.926 3.903 50 10 IHCARN COc1ccc(N2CCN(C(=O)CSc3nnc(-c4c[nH]c5ccccc54)o3)CC2)cc1 ZINC000001332886 568780490 /nfs/dbraw/zinc/78/04/90/568780490.db2.gz ARCIODAGRRURFJ-UHFFFAOYSA-N 0 0 449.536 3.667 50 10 IHCARN CN(C)c1ccc([C@H]2N[C@@H](c3ccc(N(C)C)cc3)[C@H]([N+](=O)[O-])C(C)(C)[C@@H]2[N+](=O)[O-])cc1 ZINC000217354633 568883040 /nfs/dbraw/zinc/88/30/40/568883040.db2.gz AZYNBZDCAGSMDT-COPRSSIGSA-N 0 0 441.532 3.521 50 10 IHCARN COc1ccc2c3c(n(CCc4ccc(O)c(O)c4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000524729297 568903969 /nfs/dbraw/zinc/90/39/69/568903969.db2.gz MWQXGSYNZWJPQO-UHFFFAOYSA-N 0 0 443.455 3.884 50 10 biogenic IHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)N21 ZINC000247967308 568918731 /nfs/dbraw/zinc/91/87/31/568918731.db2.gz SWLLMWRMWZRRET-CIAFKFPVSA-N 0 0 448.494 3.839 50 10 IHCARN O=C(NCc1ccc(N2CCOCC2)cc1)c1ccn2c(c1)nnc2-c1cccc(Cl)c1 ZINC000064459962 568929493 /nfs/dbraw/zinc/92/94/93/568929493.db2.gz NKMYETKDTCBRBQ-UHFFFAOYSA-N 0 0 447.926 3.816 50 10 IHCARN CCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCC(C)CC2)SC1=S ZINC000027016312 568938019 /nfs/dbraw/zinc/93/80/19/568938019.db2.gz JIPPWXRDFWRTSZ-SAPNQHFASA-N 0 0 442.610 3.932 50 10 IHCARN Cc1ccc2c(cc(NC(=O)C(C)C)cc2C(=O)NCc2ccc(N3CCOCC3)cc2)n1 ZINC000065135990 569110302 /nfs/dbraw/zinc/11/03/02/569110302.db2.gz VZCDILMOHBCTOQ-UHFFFAOYSA-N 0 0 446.551 3.904 50 10 IHCARN O=C(NCc1ccc(C(F)(F)F)cc1)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O ZINC000065239737 569120638 /nfs/dbraw/zinc/12/06/38/569120638.db2.gz QVEYNFCUOGAGOS-UHFFFAOYSA-N 0 0 440.418 3.760 50 10 IHCARN CN1CCCc2cc([C@H](CNC(=O)c3c(F)cccc3Cl)N3CCOCC3)ccc21 ZINC000016838299 569162766 /nfs/dbraw/zinc/16/27/66/569162766.db2.gz JJQIJUGGSVGQAF-NRFANRHFSA-N 0 0 431.939 3.665 50 10 IHCARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccs2)N2CCc3ccccc32)cc1 ZINC000016915009 569165985 /nfs/dbraw/zinc/16/59/85/569165985.db2.gz RCODAYGBQVDTFF-NRFANRHFSA-N 0 0 427.595 3.896 50 10 IHCARN CSC1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccc(F)cc4)cc3)C(=N)N12 ZINC000020114640 569334826 /nfs/dbraw/zinc/33/48/26/569334826.db2.gz JPFZTTKKCHFVEV-BMXNGJOMSA-N 0 0 440.481 3.985 50 10 IHCARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(Br)c1OCC(C)C ZINC000020237023 569357507 /nfs/dbraw/zinc/35/75/07/569357507.db2.gz WHPZWOPQWJBSGB-IWTPZBPKSA-N 0 0 434.290 3.943 50 10 IHCARN COc1ccc(CNC(=O)c2c3ccccn3c3c2C(=O)c2ccccc2C3=O)cc1OC ZINC000095473662 569372461 /nfs/dbraw/zinc/37/24/61/569372461.db2.gz RVDVTFAJMMJJJG-UHFFFAOYSA-N 0 0 440.455 3.662 50 10 IHCARN Cc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000002639956 569413476 /nfs/dbraw/zinc/41/34/76/569413476.db2.gz ZXOXIAYCXRZJLE-UHFFFAOYSA-N 0 0 434.279 3.612 50 10 IHCARN CCOc1ccc(C(=O)NC[C@H](c2ccco2)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056946181 569428118 /nfs/dbraw/zinc/42/81/18/569428118.db2.gz LFHYHKKFYFWNJK-XMMPIXPASA-N 0 0 449.551 3.980 50 10 IHCARN O=C1N[C@H](c2c(O)ccc3ccccc32)C(=C(O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000057531278 569439485 /nfs/dbraw/zinc/43/94/85/569439485.db2.gz UFPDWGZXDYVWTN-DBXWQHBBSA-N 0 0 430.382 3.649 50 10 IHCARN Cc1cc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)c(C)n1-c1ccc(F)cc1 ZINC000003338857 569446744 /nfs/dbraw/zinc/44/67/44/569446744.db2.gz SGDXFRUFGDSAAJ-UHFFFAOYSA-N 0 0 444.484 3.644 50 10 IHCARN CCOC(=O)N1CCC2(CC1)N=C(c1cc(OC)ccc1O)C[C@H](c1ccccc1O)N2 ZINC000015830409 569456999 /nfs/dbraw/zinc/45/69/99/569456999.db2.gz VDIJELSXCGJEEX-LJQANCHMSA-N 0 0 439.512 3.579 50 10 IHCARN CCn1c2ccccc2c2cc(NC=C3C(=O)N([C@@H]4CCS(=O)(=O)C4)N=C3C)ccc21 ZINC000008993245 569495444 /nfs/dbraw/zinc/49/54/44/569495444.db2.gz RJVDGUIVUNJRCZ-UOBPLZBXSA-N 0 0 436.537 3.515 50 10 IHCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009218403 569512399 /nfs/dbraw/zinc/51/23/99/569512399.db2.gz KUSWWBRPWKZITK-UHFFFAOYSA-N 0 0 441.597 3.734 50 10 IHCARN N=C1/C(=C/c2ccc(-c3ccccc3)o2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21 ZINC000009460820 569536970 /nfs/dbraw/zinc/53/69/70/569536970.db2.gz CMZDPCIZPQIOKM-XJKKKVNGSA-N 0 0 447.520 3.968 50 10 IHCARN O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)N[C@@H]1CCCc2ccccc21 ZINC000009597183 569550864 /nfs/dbraw/zinc/55/08/64/569550864.db2.gz RCNZMKYIDWOLDG-JOCHJYFZSA-N 0 0 439.467 3.813 50 10 IHCARN COc1ccc2sc(C=C3Sc4ccccc4N3C)[n+](CCCS(=O)(=O)[O-])c2c1 ZINC000006177544 193888294 /nfs/dbraw/zinc/88/82/94/193888294.db2.gz WOXXOWZFFAICJQ-UHFFFAOYSA-O 0 0 449.599 3.923 50 10 IHCARN Cc1cc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)n1-c1ccccc1 ZINC000003316781 132263767 /nfs/dbraw/zinc/26/37/67/132263767.db2.gz WKKYFBQXJFPQSD-UHFFFAOYSA-N 0 0 433.508 3.726 50 10 IHCARN Cc1ccccc1-n1ccnc1SCC(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000009515955 132320119 /nfs/dbraw/zinc/32/01/19/132320119.db2.gz WALOGVWZFYXINO-UHFFFAOYSA-N 0 0 436.581 3.768 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3cc4c(s3)c3ccccc3n(C)c4=O)CC2)cc1 ZINC000009693055 132326386 /nfs/dbraw/zinc/32/63/86/132326386.db2.gz HVBLOSYSZCWKIP-UHFFFAOYSA-N 0 0 433.533 3.724 50 10 IHCARN CN(CC(=O)Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(N2CCOCC2)cc1 ZINC000009870967 132330610 /nfs/dbraw/zinc/33/06/10/132330610.db2.gz LNTFMULERXHLDK-UHFFFAOYSA-N 0 0 443.547 3.825 50 10 IHCARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000020236863 521947220 /nfs/dbraw/zinc/94/72/20/521947220.db2.gz LDSOLBFRLVHDBF-FMMARKFOSA-N 0 0 434.408 3.633 50 10 IHCARN COc1ccc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000012381168 524405578 /nfs/dbraw/zinc/40/55/78/524405578.db2.gz OCUWFLRJGSYPRW-UHFFFAOYSA-N 0 0 433.892 3.763 50 10 IHCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4onc(C)c4C)ccc3C)CC2)cc1 ZINC000020580632 524429593 /nfs/dbraw/zinc/42/95/93/524429593.db2.gz STEMBHBDBQJIIX-UHFFFAOYSA-N 0 0 441.553 3.786 50 10 IHCARN COc1ccc(N2CCN([C@@H](CNC(=O)c3ccc(F)cc3)c3cccnc3)CC2)cc1 ZINC000016953867 524432197 /nfs/dbraw/zinc/43/21/97/524432197.db2.gz RBVZCNVWJHMSGL-DEOSSOPVSA-N 0 0 434.515 3.523 50 10 IHCARN COc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3ccccc3C)C4)CC2)cc1 ZINC000021640153 524439058 /nfs/dbraw/zinc/43/90/58/524439058.db2.gz AALOEJFJLYSMEM-UHFFFAOYSA-N 0 0 429.568 3.679 50 10 IHCARN COc1ccc(N2CCOCC2)c(NC(=O)c2cc(Br)cc(C)c2OC)c1 ZINC000021124528 524441485 /nfs/dbraw/zinc/44/14/85/524441485.db2.gz GPHOLAIIGYXUPU-UHFFFAOYSA-N 0 0 435.318 3.864 50 10 IHCARN Cc1ccc(-n2cc(C3=CCN(CC(=O)NCc4ccc(N(C)C)cc4)CC3)cn2)cc1C ZINC000035404300 525908732 /nfs/dbraw/zinc/90/87/32/525908732.db2.gz SJYBSJAIOZEKLM-UHFFFAOYSA-N 0 0 443.595 3.961 50 10 IHCARN O=C1N=C(N2CCN(Cc3ccccc3)CC2)SC1=Cc1c[nH]nc1-c1ccccc1 ZINC000017248398 527044514 /nfs/dbraw/zinc/04/45/14/527044514.db2.gz PNTOMMLQSWKCKM-QNGOZBTKSA-N 0 0 429.549 3.865 50 10 IHCARN O=c1oc2c(ccc([O-])c2C[NH+]2CCN(Cc3ccccc3)CC2)cc1-c1ccccn1 ZINC000041584955 527497680 /nfs/dbraw/zinc/49/76/80/527497680.db2.gz FEMAHODYZTYBND-UHFFFAOYSA-N 0 0 427.504 3.878 50 10 IHCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 ZINC000001048279 555611742 /nfs/dbraw/zinc/61/17/42/555611742.db2.gz BIBUNOMBPLFYGW-UHFFFAOYSA-N 0 0 434.317 3.899 50 10 IHCARN CCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O ZINC000001817243 555718422 /nfs/dbraw/zinc/71/84/22/555718422.db2.gz LTYVZKKRCQTNGI-WJDWOHSUSA-N 0 0 440.550 3.819 50 10 IHCARN COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=O)N(Cc2ccccc2F)C1=O ZINC000006288778 556084219 /nfs/dbraw/zinc/08/42/19/556084219.db2.gz JSMYELXSSHMOQH-WOJGMQOQSA-N 0 0 425.460 3.536 50 10 IHCARN COc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(C)SC4=NC3=O)cc2)cc1 ZINC000008495202 556186612 /nfs/dbraw/zinc/18/66/12/556186612.db2.gz OUGCIZVEESVWCN-ZMJNKNPSSA-N 0 0 436.493 3.792 50 10 IHCARN CN(C)c1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2C)cc1 ZINC000009008951 556240569 /nfs/dbraw/zinc/24/05/69/556240569.db2.gz FOVHVAOCRAJYOZ-IZZDOVSWSA-N 0 0 431.277 3.775 50 10 IHCARN CCN1C(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N(CC)C1=S ZINC000009043938 556242364 /nfs/dbraw/zinc/24/23/64/556242364.db2.gz YXBKRSJTBBQSCB-UHFFFAOYSA-N 0 0 433.873 3.887 50 10 IHCARN COC(=O)C=C1NN(c2ccccc2)C([O-])=C1C(C)=[NH+]CCc1c[nH]c2ccc(F)cc12 ZINC000009060071 556243997 /nfs/dbraw/zinc/24/39/97/556243997.db2.gz COUIQFGYJYSIQY-HAHDFKILSA-N 0 0 434.471 3.679 50 10 IHCARN COc1ccc(NC(=O)CCN2C(=O)/C(=C\c3cccc(OC)c3)SC2=S)cc1 ZINC000009183592 556250108 /nfs/dbraw/zinc/25/01/08/556250108.db2.gz DYRYENLKFMFNMQ-QGOAFFKASA-N 0 0 428.535 3.934 50 10 IHCARN CC(C)COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009471647 556293492 /nfs/dbraw/zinc/29/34/92/556293492.db2.gz GWRFRHXECMJDDH-JOCHJYFZSA-N 0 0 444.597 3.617 50 10 IHCARN COc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1/SC(=S)N(C)C1=O ZINC000013895067 556328661 /nfs/dbraw/zinc/32/86/61/556328661.db2.gz UTOBCGJAZITVOH-LDADJPATSA-N 0 0 446.506 3.892 50 10 IHCARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000014010070 556354443 /nfs/dbraw/zinc/35/44/43/556354443.db2.gz MYVHULKDZGGZQS-JCMHNJIXSA-N 0 0 438.524 3.812 50 10 IHCARN CCCCN1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cc(Br)ccc3O)[C@@H]2C1=O ZINC000229967850 556413354 /nfs/dbraw/zinc/41/33/54/556413354.db2.gz OHZDMHXAYPJNCU-IPMKNSEASA-N 0 0 445.313 3.801 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)NCCc1c[nH]c2ccccc12 ZINC000013573109 556523503 /nfs/dbraw/zinc/52/35/03/556523503.db2.gz SAHHGAKBOAUZBU-YVLHZVERSA-N 0 0 427.576 3.790 50 10 IHCARN C[C@H](C(=O)N1CCCC[C@H]1CCO)N1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000013575573 556525630 /nfs/dbraw/zinc/52/56/30/556525630.db2.gz ZUXZQTWEAGGDBD-RQUCNENLSA-N 0 0 439.002 3.693 50 10 IHCARN C[C@@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000013576246 556525851 /nfs/dbraw/zinc/52/58/51/556525851.db2.gz ZKYJZWMNAHIRLD-AYIJLKOESA-N 0 0 438.574 3.897 50 10 IHCARN NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(Cc4ccco4)C3=O)o2)cc1 ZINC000013590950 556529085 /nfs/dbraw/zinc/52/90/85/556529085.db2.gz AIJVTCJGTQKZGB-LICLKQGHSA-N 0 0 446.531 3.588 50 10 IHCARN CC(C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCC[C@H](C)C2)SC1=S ZINC000033404313 556563770 /nfs/dbraw/zinc/56/37/70/556563770.db2.gz LFGAVCDYUODWAP-LUYJPIOASA-N 0 0 428.583 3.540 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)C[C@@]3(CCSC3)C2=O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000072311158 556577220 /nfs/dbraw/zinc/57/72/20/556577220.db2.gz ADMFDRRFLQRSIH-JOCHJYFZSA-N 0 0 448.491 3.760 50 10 IHCARN Cc1cc(O)c(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1C ZINC000016345904 556601443 /nfs/dbraw/zinc/60/14/43/556601443.db2.gz WEEQMQUUMINOTR-UHFFFAOYSA-N 0 0 429.369 3.822 50 10 IHCARN c1ccc(-c2noc(-c3cccnc3N3CCN(c4ccc5c(c4)OCO5)CC3)n2)cc1 ZINC000033004286 556654516 /nfs/dbraw/zinc/65/45/16/556654516.db2.gz ZJIFGYRANQOUDZ-UHFFFAOYSA-N 0 0 427.464 3.854 50 10 IHCARN O=C(c1cn(C[C@@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2)N1CCc2ccccc21 ZINC000017192393 556672560 /nfs/dbraw/zinc/67/25/60/556672560.db2.gz GWAIYYPWRAMFPT-FQEVSTJZSA-N 0 0 440.503 3.521 50 10 IHCARN CCOC(=O)c1c(C)oc2ncn(CC(=O)c3cc(C)n(-c4ccccc4)c3C)c(=O)c21 ZINC000019432056 556755683 /nfs/dbraw/zinc/75/56/83/556755683.db2.gz PTNMKDRKTRWBER-UHFFFAOYSA-N 0 0 433.464 3.765 50 10 IHCARN Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)c1ccc(N2CCOCC2)cc1 ZINC000058060929 556755857 /nfs/dbraw/zinc/75/58/57/556755857.db2.gz GQYBIYJEHBRZMK-YKSBVNFPSA-N 0 0 437.584 3.854 50 10 IHCARN Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c1ccc(N2CCOCC2)cc1 ZINC000058060933 556755954 /nfs/dbraw/zinc/75/59/54/556755954.db2.gz GQYBIYJEHBRZMK-HYBUGGRVSA-N 0 0 437.584 3.854 50 10 IHCARN CN1C(=O)C(=Cc2ccc(SCC(=O)Nc3ccc4ccccc4c3)o2)C(=O)N(C)C1=O ZINC000001022265 556762102 /nfs/dbraw/zinc/76/21/02/556762102.db2.gz VGSGUZINLNPZTC-UHFFFAOYSA-N 0 0 449.488 3.597 50 10 IHCARN CN(C)c1ccc(C2N3CC4(c5ccccc5)CN2CC(c2ccccc2)(C3)C4O)cc1 ZINC000019489315 556768391 /nfs/dbraw/zinc/76/83/91/556768391.db2.gz JYBVSXPYGYSNIE-UHFFFAOYSA-N 0 0 425.576 3.633 50 10 IHCARN CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000019995781 556957045 /nfs/dbraw/zinc/95/70/45/556957045.db2.gz QTJOPFDQBFLEIX-KQWNVCNZSA-N 0 0 446.551 3.531 50 10 IHCARN COc1ccc(N2CCN(c3cc(SCC(=O)Nc4ccc(C)cc4)ncn3)CC2)cc1 ZINC000049006784 557085473 /nfs/dbraw/zinc/08/54/73/557085473.db2.gz VXWBXBDQENBNOD-UHFFFAOYSA-N 0 0 449.580 3.851 50 10 IHCARN O=c1cc(-c2ccccc2)c2ccc([O-])c(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2o1 ZINC000409413061 557109475 /nfs/dbraw/zinc/10/94/75/557109475.db2.gz ARLDVUFLHIJXHG-MJGOQNOKSA-N 0 0 440.499 3.947 50 10 biogenic IHCARN O=C1CCCN1CCCNC=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000100436547 557113597 /nfs/dbraw/zinc/11/35/97/557113597.db2.gz PKKQJLBWRUPEKU-FBMGVBCBSA-N 0 0 445.548 3.533 50 10 IHCARN O=C1C(=CNCCCn2ccnc2)C(c2ccccc2)=NN1c1nc2ccccc2s1 ZINC000017920672 557128945 /nfs/dbraw/zinc/12/89/45/557128945.db2.gz MWDUJURVFGJHOC-SDXDJHTJSA-N 0 0 428.521 3.808 50 10 IHCARN COc1ccc(N2CCN(Cc3nc(=O)c4c(-c5ccccc5)csc4[nH]3)CC2)cc1 ZINC000025387619 557206979 /nfs/dbraw/zinc/20/69/79/557206979.db2.gz RRGSZUKYZDIZKZ-UHFFFAOYSA-N 0 0 432.549 3.982 50 10 IHCARN Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000100370651 557259181 /nfs/dbraw/zinc/25/91/81/557259181.db2.gz LLQLPNKAGQWUKU-FKBYEOEOSA-N 0 0 437.451 3.690 50 10 IHCARN CCN(CC)c1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC(F)(F)C(F)(F)F)cc1 ZINC000000823652 557269169 /nfs/dbraw/zinc/26/91/69/557269169.db2.gz VZQHLKNBBPBYGE-HNNXBMFYSA-N 0 0 435.393 3.902 50 10 IHCARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000102758776 557384263 /nfs/dbraw/zinc/38/42/63/557384263.db2.gz QHXZPCUSIUFKAP-PWRODBHTSA-N 0 0 436.851 3.802 50 10 IHCARN COc1ccc(-c2csc(CCN3N=C/C(=C4/CCCCCN4)C3=O)n2)cc1OC ZINC000105970259 557512426 /nfs/dbraw/zinc/51/24/26/557512426.db2.gz BQRNCQVVBFUUGX-WUKNDPDISA-N 0 0 426.542 3.616 50 10 IHCARN O=C1N[C@H](c2c(O)ccc3ccccc32)C(=C(O)c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000226355185 557806142 /nfs/dbraw/zinc/80/61/42/557806142.db2.gz UFPDWGZXDYVWTN-UEXGIBASSA-N 0 0 430.382 3.649 50 10 IHCARN CCOCCc1nnc(NC(=O)C(=O)c2cc(C)n(-c3ccc(C)cc3C)c2C)s1 ZINC000008587734 562950382 /nfs/dbraw/zinc/95/03/82/562950382.db2.gz YHFJVDJBPTTYEV-UHFFFAOYSA-N 0 0 426.542 3.963 50 10 IHCARN CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)N[C@H]1c1cc(Br)ccc1O ZINC000001086615 568657524 /nfs/dbraw/zinc/65/75/24/568657524.db2.gz ILWKDYDOSPLXLF-KRWDZBQOSA-N 0 0 431.286 3.825 50 10 IHCARN COc1ccccc1NCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000015133760 568663751 /nfs/dbraw/zinc/66/37/51/568663751.db2.gz DNSTXFIRGMXICW-WOJGMQOQSA-N 0 0 446.550 3.992 50 10 IHCARN O=C(NCc1ccccc1C(F)(F)F)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O ZINC000263616125 568776862 /nfs/dbraw/zinc/77/68/62/568776862.db2.gz HEQWAVIAIOXZID-UHFFFAOYSA-N 0 0 440.418 3.760 50 10 IHCARN Cc1ccc(C)n1-c1ccsc1-c1cc2nc(C3=CN[C@@H]4SCCN4C3=O)ccn2n1 ZINC000001403927 568786879 /nfs/dbraw/zinc/78/68/79/568786879.db2.gz PBAHGUWSLNWOSH-QFIPXVFZSA-N 0 0 448.577 3.668 50 10 IHCARN Cc1cc(C(=O)N(C)[C@@H](C)c2cccc(S(N)(=O)=O)c2)c(C)n1-c1cccc(C)c1 ZINC000084213237 568796223 /nfs/dbraw/zinc/79/62/23/568796223.db2.gz SXGSRZKMKYGVMQ-KRWDZBQOSA-N 0 0 425.554 3.883 50 10 IHCARN CCCCOc1ccc(C(=O)NC2=N[C@H](c3ccc(Br)cc3)CC(=O)N2)cc1 ZINC000015679124 568805309 /nfs/dbraw/zinc/80/53/09/568805309.db2.gz QITGSNFWELVYQO-SFHVURJKSA-N 0 0 444.329 3.975 50 10 IHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@@H]3[C@H](C(C)=O)N21 ZINC000245255855 568913726 /nfs/dbraw/zinc/91/37/26/568913726.db2.gz LYWNPVXGAPZUCK-MLNNCEHLSA-N 0 0 436.895 3.636 50 10 IHCARN CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1 ZINC000001908359 568919519 /nfs/dbraw/zinc/91/95/19/568919519.db2.gz LYZLYEMYBFHYLO-ATVHPVEESA-N 0 0 426.519 3.703 50 10 IHCARN COc1ccc(N2CCN(c3nc(C(=O)NCc4ccc(F)cc4F)cs3)CC2)cc1 ZINC000065211525 569116548 /nfs/dbraw/zinc/11/65/48/569116548.db2.gz RLXZRLFHTPYGBB-UHFFFAOYSA-N 0 0 444.507 3.687 50 10 IHCARN COc1ccc(N2CCN(C(=O)Cc3c4[nH]cccc-4c(=O)n3-c3ccccc3)CC2)cc1 ZINC000065307549 569132356 /nfs/dbraw/zinc/13/23/56/569132356.db2.gz QBPHWCPJALMFEI-HSZRJFAPSA-N 0 0 442.519 3.531 50 10 IHCARN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000002239521 569212909 /nfs/dbraw/zinc/21/29/09/569212909.db2.gz WTCZJJJVJVTBLJ-UHFFFAOYSA-N 0 0 432.835 3.501 50 10 IHCARN COc1cc(C=C2SC(N)=NC2=O)ccc1OCC(=O)Nc1cccc2ccccc21 ZINC000013150174 569312234 /nfs/dbraw/zinc/31/22/34/569312234.db2.gz RDBHPRFURDBDCP-NDENLUEZSA-N 0 0 433.489 3.795 50 10 IHCARN O=C(CCNC(=O)c1ccc(F)cc1Cl)Nc1c(-c2ccccn2)nc2ccccn21 ZINC000079048906 569323219 /nfs/dbraw/zinc/32/32/19/569323219.db2.gz JLJSLQPLPHSSNG-UHFFFAOYSA-N 0 0 437.862 3.947 50 10 IHCARN CCCn1ccc2sc(C)c(C(=O)NCc3ccc(N4CCOCC4)cc3)c2c1=O ZINC000096396422 569399017 /nfs/dbraw/zinc/39/90/17/569399017.db2.gz XOORZKGIMMJPKU-UHFFFAOYSA-N 0 0 425.554 3.548 50 10 IHCARN COc1ccc(-c2csc(=NNS(=O)(=O)c3ccc(Br)cc3)[nH]2)cc1 ZINC000096592120 569401793 /nfs/dbraw/zinc/40/17/93/569401793.db2.gz YVYSZLUTOUKSNW-UHFFFAOYSA-N 0 0 440.344 3.887 50 10 IHCARN COc1ccc(N2CCN([C@H](CNC(=O)c3ccc(F)c(F)c3)c3ccco3)CC2)cc1 ZINC000056946236 569428159 /nfs/dbraw/zinc/42/81/59/569428159.db2.gz SXQZRZCYUUWTIL-JOCHJYFZSA-N 0 0 441.478 3.860 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000008898305 569483967 /nfs/dbraw/zinc/48/39/67/569483967.db2.gz PYTDLJSDTDRRML-VWLOTQADSA-N 0 0 447.466 3.646 50 10 IHCARN CCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000008913989 569485455 /nfs/dbraw/zinc/48/54/55/569485455.db2.gz UYFCZDSUPGOAJS-CNTTZWEVSA-N 0 0 442.610 3.788 50 10 IHCARN Cc1cc(C(=O)[C@@H](C)OC(=O)c2ccc(=O)[nH]c2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000040119065 569489341 /nfs/dbraw/zinc/48/93/41/569489341.db2.gz LNKQTOSNIGQAEP-CQSZACIVSA-N 0 0 430.407 3.812 50 10 IHCARN CCOC(=O)c1ccccc1NC(=O)C[C@H]1SC(=S)N(Cc2ccccc2)C1=O ZINC000009024646 569497064 /nfs/dbraw/zinc/49/70/64/569497064.db2.gz AGWWTYBVOFMRRY-QGZVFWFLSA-N 0 0 428.535 3.621 50 10 IHCARN Cc1cc(C(=O)COC(=O)Cc2ccc3c(c2)OCCO3)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009130939 569506896 /nfs/dbraw/zinc/50/68/96/569506896.db2.gz GFBOZSVNVSOHDA-UHFFFAOYSA-N 0 0 449.459 3.563 50 10 IHCARN O=C(NN1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S)C12CC3CC(CC(C3)C1)C2 ZINC000009233705 569513912 /nfs/dbraw/zinc/51/39/12/569513912.db2.gz NAHJUFDRFWYHOD-REZTVBANSA-N 0 0 430.551 3.547 50 10 IHCARN O=C1/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCCO4)SC(=S)N1c1cccc(F)c1 ZINC000009419123 569532514 /nfs/dbraw/zinc/53/25/14/569532514.db2.gz ZRVPWRXGCNSVHF-QGMBQPNBSA-N 0 0 440.477 3.844 50 10 IHCARN CCCCCOc1ccccc1/C=C1\SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O ZINC000009428007 569533508 /nfs/dbraw/zinc/53/35/08/569533508.db2.gz YIVPXVQEAHDHSK-ZKMNFCBKSA-N 0 0 425.597 3.644 50 10 IHCARN O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1ccc2nccnc2c1 ZINC000009530816 569545100 /nfs/dbraw/zinc/54/51/00/569545100.db2.gz WQGMRFBMCHJMCJ-WOJGMQOQSA-N 0 0 438.509 3.999 50 10 IHCARN Cc1ccc(C)n1N1C(=O)/C(=C/c2ccc(I)o2)SC1=S ZINC000009601510 569551630 /nfs/dbraw/zinc/55/16/30/569551630.db2.gz ISBAJGSLPVKGAY-XFFZJAGNSA-N 0 0 430.292 3.840 50 10 IHCARN COc1ccc(N(Cc2ccc(N(C)C)cc2)C(=O)c2n[nH]c(=O)c3ccccc32)cc1 ZINC000009671053 569558463 /nfs/dbraw/zinc/55/84/63/569558463.db2.gz YLJXEJBHFJMAMF-UHFFFAOYSA-N 0 0 428.492 3.845 50 10 IHCARN Cc1cc(C(=O)CS[C@@H]2NC(=O)CC(=O)N2CC(C)C)c(C)n1-c1ccc(C)c(F)c1 ZINC000010427837 569582014 /nfs/dbraw/zinc/58/20/14/569582014.db2.gz HOWKOUDNRGVJOW-HSZRJFAPSA-N 0 0 445.560 3.746 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3cc4nc(C(F)F)cc(C(F)F)n4n3)CC2)cc1 ZINC000000653162 132228623 /nfs/dbraw/zinc/22/86/23/132228623.db2.gz COYVQULVLRXUJH-UHFFFAOYSA-N 0 0 437.397 3.576 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3cccc4c3C(=O)N(C3CCCCC3)C4)CC2)cc1 ZINC000009681670 132325658 /nfs/dbraw/zinc/32/56/58/132325658.db2.gz RSBASERZTWHGAW-UHFFFAOYSA-N 0 0 433.552 3.946 50 10 IHCARN Cc1noc(C)c1COc1ccc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000009883844 132330986 /nfs/dbraw/zinc/33/09/86/132330986.db2.gz DDCIBDZCRQCXEK-UHFFFAOYSA-N 0 0 435.524 3.979 50 10 IHCARN CCC1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C2=N)S1 ZINC000012419066 519849780 /nfs/dbraw/zinc/84/97/80/519849780.db2.gz DEXOSGTYBDYAAS-ZGKRQABFSA-N 0 0 425.426 3.893 50 10 IHCARN CCOC(=O)C(=Cc1ccc(N(C)C)c([N+](=O)[O-])c1)c1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000033467011 520392659 /nfs/dbraw/zinc/39/26/59/520392659.db2.gz PSTMQKFWUUASFI-NTEUORMPSA-N 0 0 442.497 3.679 50 10 IHCARN CCc1ccc(N2N=C(C)/C(=C/c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)C2=O)cc1 ZINC000022108413 523965780 /nfs/dbraw/zinc/96/57/80/523965780.db2.gz NMJJNSUMMCJLKT-STZFKDTASA-N 0 0 435.505 3.963 50 10 IHCARN Cc1c(C)n(-c2ccccc2)c2ncn(CCC(=O)NCc3ccc(N(C)C)cc3)c(=O)c12 ZINC000021885805 525678155 /nfs/dbraw/zinc/67/81/55/525678155.db2.gz LXMNAEKFZLZVBX-UHFFFAOYSA-N 0 0 443.551 3.577 50 10 IHCARN COc1ccc(N2CCN(C(=O)/C=C/c3ccc(OC)c(Br)c3)CC2)cc1 ZINC000000655739 536675617 /nfs/dbraw/zinc/67/56/17/536675617.db2.gz SRZDFXCGGHNIDH-ONNFQVAWSA-N 0 0 431.330 3.828 50 10 IHCARN Cc1ccc(C)c(OCCn2cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c3ccccc32)c1 ZINC000000666865 555528947 /nfs/dbraw/zinc/52/89/47/555528947.db2.gz AJKCEBMYKYMYIH-UHFFFAOYSA-N 0 0 447.560 3.936 50 10 IHCARN CCN(CC)c1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)cc1 ZINC000000706404 555544743 /nfs/dbraw/zinc/54/47/43/555544743.db2.gz KGUOQMOGTPCDGA-JOCHJYFZSA-N 0 0 437.496 3.633 50 10 IHCARN O=C1/C(=C/c2cccc(Oc3ccccc3)c2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000002361574 555772065 /nfs/dbraw/zinc/77/20/65/555772065.db2.gz NCXYXUNCBNMNPZ-BRYHAGSVSA-N 0 0 431.560 3.867 50 10 IHCARN CCN(CC)c1ccc([C@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4)NN32)cc1 ZINC000004030402 555953883 /nfs/dbraw/zinc/95/38/83/555953883.db2.gz HAVMUSQKRLCBME-NRFANRHFSA-N 0 0 448.596 3.812 50 10 aggregator IHCARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O ZINC000008396010 556163258 /nfs/dbraw/zinc/16/32/58/556163258.db2.gz PBHGTRGHOYQHND-GMROUXNLSA-N 0 0 427.320 3.503 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12 ZINC000008398530 556164723 /nfs/dbraw/zinc/16/47/23/556164723.db2.gz CEOFLJUWINRSDL-PCCBWWKXSA-N 0 0 429.472 3.510 50 10 IHCARN COc1ccc(-n2c(C)cc(/C=c3\sc4nc5ccccc5n4c3=O)c2C)c([N+](=O)[O-])c1 ZINC000008915902 556232545 /nfs/dbraw/zinc/23/25/45/556232545.db2.gz PPPFTKIIWDXUBV-NHDPSOOVSA-N 0 0 446.488 3.781 50 10 IHCARN CSc1nsc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)n1 ZINC000009227651 556261043 /nfs/dbraw/zinc/26/10/43/556261043.db2.gz AYEMSSYQHJIBMA-UHFFFAOYSA-N 0 0 427.532 3.766 50 10 IHCARN COc1ccc(N2CCN(C(=O)COC(=O)/C=C\c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000097654680 556291282 /nfs/dbraw/zinc/29/12/82/556291282.db2.gz PRYNSHOEIAHEDR-WCIBSUBMSA-N 0 0 448.441 3.619 50 10 IHCARN O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)c1ccc(O)c(O)c1 ZINC000013071971 556453870 /nfs/dbraw/zinc/45/38/70/556453870.db2.gz OSCNHIAEDLGFLF-AWEZNQCLSA-N 0 0 446.912 3.615 50 10 IHCARN Cc1cc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)c(C)n1-c1ccccc1 ZINC000029812714 556483553 /nfs/dbraw/zinc/48/35/53/556483553.db2.gz DZAZPBXQXDESOS-UHFFFAOYSA-N 0 0 432.524 3.617 50 10 IHCARN COc1ccc(OC)c(N2CC(=O)N(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)C2=O)c1 ZINC000015412572 556525383 /nfs/dbraw/zinc/52/53/83/556525383.db2.gz HXHWDPPGYKWBBI-VWLOTQADSA-N 0 0 445.519 3.891 50 10 IHCARN COc1ccc(N2CC(=O)N(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)C2=O)c(OC)c1 ZINC000015412798 556525387 /nfs/dbraw/zinc/52/53/87/556525387.db2.gz XQBAACWOKKTCER-RUZDIDTESA-N 0 0 445.519 3.891 50 10 IHCARN CC(C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000017044457 556654042 /nfs/dbraw/zinc/65/40/42/556654042.db2.gz YQJSFBFYMPJHAN-PGICLHPDSA-N 0 0 442.610 3.786 50 10 IHCARN O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000044910895 556680758 /nfs/dbraw/zinc/68/07/58/556680758.db2.gz QBDVJKLGOSIDJK-UHFFFAOYSA-N 0 0 445.966 3.844 50 10 IHCARN Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000018249838 556688248 /nfs/dbraw/zinc/68/82/48/556688248.db2.gz LLQLPNKAGQWUKU-FSSWDIPSSA-N 0 0 437.451 3.690 50 10 IHCARN CCN1C(=O)/C(=C2/c3ccccc3N(CC(=O)Nc3cccc(C)c3)C2=O)SC1=S ZINC000001257796 556751607 /nfs/dbraw/zinc/75/16/07/556751607.db2.gz HAQIAEDCQVOTFD-VHEBQXMUSA-N 0 0 437.546 3.572 50 10 IHCARN CCN(Cc1ccc(N2CCC(OC)CC2)cc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000058003640 556752119 /nfs/dbraw/zinc/75/21/19/556752119.db2.gz RNDRIUFCDBONIU-UHFFFAOYSA-N 0 0 425.529 3.762 50 10 IHCARN NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)NC3CCC(c4ccccc4)CC3)cc2)C1 ZINC000058245371 556775031 /nfs/dbraw/zinc/77/50/31/556775031.db2.gz SJGMVAMDQDSTNA-OOMBGRCJSA-N 0 0 434.584 3.914 50 10 IHCARN COc1cc(/C=C2\C(C)=NN(c3ccc(C(=O)OC(C)C)cc3)C2=O)ccc1OC(C)=O ZINC000033334149 557117648 /nfs/dbraw/zinc/11/76/48/557117648.db2.gz ALLMKAGDJGBGPI-UDWIEESQSA-N 0 0 436.464 3.992 50 10 IHCARN Cc1ccccc1[C@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]21 ZINC000096316614 557198448 /nfs/dbraw/zinc/19/84/48/557198448.db2.gz GYDHLGWHEOWFJH-FDFHNCONSA-N 0 0 443.499 3.818 50 10 IHCARN CCCCCOc1ccccc1/C=C1/SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000026503253 557242957 /nfs/dbraw/zinc/24/29/57/557242957.db2.gz YIVPXVQEAHDHSK-YHZJOHHESA-N 0 0 425.597 3.644 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000018219554 557252177 /nfs/dbraw/zinc/25/21/77/557252177.db2.gz MUKPFLNQXJJISD-ACRUOGEOSA-N 0 0 441.414 3.521 50 10 IHCARN CC(C)N1C(=O)/C(=C/c2c(NCc3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000026965192 557252840 /nfs/dbraw/zinc/25/28/40/557252840.db2.gz YXDNVDIMYWNSKR-ATVHPVEESA-N 0 0 436.562 3.916 50 10 IHCARN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)Nc1ccc(OC)cc1 ZINC000018254462 557254628 /nfs/dbraw/zinc/25/46/28/557254628.db2.gz NJVBRKXLHFSWML-DEDYPNTBSA-N 0 0 436.493 3.957 50 10 IHCARN CN(C)c1ccc([C@@H]2NN(Cc3ccccc3)[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]23)cc1 ZINC000101128675 557283351 /nfs/dbraw/zinc/28/33/51/557283351.db2.gz GMHYZXHTYPNJHQ-SGNDLWITSA-N 0 0 432.568 3.500 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000101488836 557287946 /nfs/dbraw/zinc/28/79/46/557287946.db2.gz MUKPFLNQXJJISD-HBMCJLEFSA-N 0 0 441.414 3.521 50 10 IHCARN O=C1/C(=C/c2cc3cc4c(cc3[nH]c2=O)OCO4)SC(=S)N1CCc1ccccc1 ZINC000051330850 557507648 /nfs/dbraw/zinc/50/76/48/557507648.db2.gz SNLMGLQZBGPONQ-GRSHGNNSSA-N 0 0 436.514 3.701 50 10 IHCARN CN(C)c1ccc(CN(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C2CC2)cc1 ZINC000040155679 557706074 /nfs/dbraw/zinc/70/60/74/557706074.db2.gz XDIBKWKEEZGACV-UHFFFAOYSA-N 0 0 446.551 3.879 50 10 IHCARN NC(=O)CN(Cc1ccccc1)c1cccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1 ZINC000225695267 557765359 /nfs/dbraw/zinc/76/53/59/557765359.db2.gz RUBQKUJZYGBHMA-UHFFFAOYSA-N 0 0 447.919 3.772 50 10 IHCARN COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)c2C)cc1 ZINC000003389110 562935129 /nfs/dbraw/zinc/93/51/29/562935129.db2.gz HVLVNGHHSWSGQI-AREMUKBSSA-N 0 0 443.503 3.679 50 10 aggregator IHCARN COc1ccc(N2CCN(C(=O)COc3ccc(C(C)(C)C)cc3)CC2)c([N+](=O)[O-])c1 ZINC000005068260 562943814 /nfs/dbraw/zinc/94/38/14/562943814.db2.gz CIZUPDWSTNCYSY-UHFFFAOYSA-N 0 0 427.501 3.629 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc1OC ZINC000001300977 568779028 /nfs/dbraw/zinc/77/90/28/568779028.db2.gz UHWANIMJYLQHDX-YBEGLDIGSA-N 0 0 434.926 3.903 50 10 IHCARN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1cccc(C(F)(F)F)c1 ZINC000001395083 568785524 /nfs/dbraw/zinc/78/55/24/568785524.db2.gz WVTMXEJWOFQKBT-UHFFFAOYSA-N 0 0 448.397 3.727 50 10 IHCARN Cn1c2cc(-c3cccnc3)c(O)c3c2c(c1CS(=O)(=O)c1ccccc1)C(=O)N(C)C3 ZINC000085392391 568817080 /nfs/dbraw/zinc/81/70/80/568817080.db2.gz YOPWOUBSCDDNIA-UHFFFAOYSA-N 0 0 447.516 3.505 50 10 IHCARN COc1ccc(-c2nn3ccnc(N4CCN(c5ccc(OC)cc5)CC4)c3c2C=O)cc1 ZINC000015829417 568841303 /nfs/dbraw/zinc/84/13/03/568841303.db2.gz YDHPYIQOGIBZRF-UHFFFAOYSA-N 0 0 443.507 3.553 50 10 IHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N21 ZINC000229631585 568886886 /nfs/dbraw/zinc/88/68/86/568886886.db2.gz KTWZKNQVFJGNCP-MLNNCEHLSA-N 0 0 436.552 3.828 50 10 IHCARN CN1CCN(Cc2c3c(ccc2O)occ3C(=O)c2ccc(Br)s2)CC1 ZINC000253412158 568903379 /nfs/dbraw/zinc/90/33/79/568903379.db2.gz QAZCQLIESBNKLY-UHFFFAOYSA-N 0 0 435.343 3.941 50 10 IHCARN CCN(CC)c1ccc(CN(C(=O)NC(C)(C)C)C2CC2)c(OS(=O)(=O)CC)c1 ZINC000006711273 568960588 /nfs/dbraw/zinc/96/05/88/568960588.db2.gz GADSSFZOBRSCNT-UHFFFAOYSA-N 0 0 425.595 3.734 50 10 IHCARN COC(=O)C1=CN(c2ccc(Br)c(C)c2)c2ccc(F)cc2S1(=O)=O ZINC000064979255 569078153 /nfs/dbraw/zinc/07/81/53/569078153.db2.gz YTIRTUDXRQLSDZ-UHFFFAOYSA-N 0 0 426.263 3.836 50 10 IHCARN CCOc1ccc(N2C=C(C(=O)OC)S(=O)(=O)c3ccc(Br)cc32)cc1 ZINC000064979271 569078165 /nfs/dbraw/zinc/07/81/65/569078165.db2.gz FDHLIQTXCLWTEY-UHFFFAOYSA-N 0 0 438.299 3.788 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3csc(-c4ccc(N5CCCC5)nc4)n3)CC2)cc1 ZINC000065165208 569112917 /nfs/dbraw/zinc/11/29/17/569112917.db2.gz GTEPKNHIIQPPCU-UHFFFAOYSA-N 0 0 449.580 3.776 50 10 IHCARN COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O)C1CCCCC1 ZINC000253402126 569264965 /nfs/dbraw/zinc/26/49/65/569264965.db2.gz GBCARXPPOFSYSO-GOSISDBHSA-N 0 0 429.513 3.743 50 10 biogenic IHCARN CCCOc1c(Br)cc(Br)cc1C=C1C(=O)NC(=S)NC1=O ZINC000027532015 569266442 /nfs/dbraw/zinc/26/64/42/569266442.db2.gz MFHLRRIXCWZCRN-UHFFFAOYSA-N 0 0 448.136 3.755 50 10 IHCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C2=N)S1 ZINC000020208211 569355983 /nfs/dbraw/zinc/35/59/83/569355983.db2.gz PFHIHALMZJFDMZ-FZKGXIISSA-N 0 0 448.913 3.611 50 10 IHCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc(NC(C)=O)cc3)c2C)cc1 ZINC000002633710 569412663 /nfs/dbraw/zinc/41/26/63/569412663.db2.gz JMDZLBAQRRXRFN-UHFFFAOYSA-N 0 0 448.475 3.879 50 10 IHCARN CCC[NH+]1CCN(c2cc(NCCCC(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000004128224 569460178 /nfs/dbraw/zinc/46/01/78/569460178.db2.gz VOFSCYHOLQEQNF-UHFFFAOYSA-N 0 0 448.523 3.848 50 10 IHCARN COc1ccc(N2CCN(c3c(C(=O)N4CCCC4)cnc4ccc(F)cc43)CC2)cc1 ZINC000067287986 569467424 /nfs/dbraw/zinc/46/74/24/569467424.db2.gz QVTUBKXSVCYZJO-UHFFFAOYSA-N 0 0 434.515 3.945 50 10 IHCARN COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O ZINC000008819318 569477097 /nfs/dbraw/zinc/47/70/97/569477097.db2.gz KYLYYEWDEORYGO-ATVHPVEESA-N 0 0 443.506 3.833 50 10 IHCARN COCCOC(=O)c1c2cc(-c3ccncc3)ccn2c2c1C(=O)c1ccccc1C2=O ZINC000008833767 569477866 /nfs/dbraw/zinc/47/78/66/569477866.db2.gz PXWPSNVGWBMNCO-UHFFFAOYSA-N 0 0 426.428 3.580 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000008899680 569484085 /nfs/dbraw/zinc/48/40/85/569484085.db2.gz LRBNRGADRLYUDX-VWLOTQADSA-N 0 0 431.467 3.809 50 10 IHCARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000009232642 569513803 /nfs/dbraw/zinc/51/38/03/569513803.db2.gz QHXZPCUSIUFKAP-QHAWAJNXSA-N 0 0 436.851 3.802 50 10 IHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N21 ZINC000009282752 569518724 /nfs/dbraw/zinc/51/87/24/569518724.db2.gz SWLLMWRMWZRRET-CLAROIROSA-N 0 0 448.494 3.839 50 10 IHCARN Cc1cc(C(=O)CSc2nnnn2C[C@H]2CCCO2)c(C)n1-c1ccc(C)c(F)c1 ZINC000009478153 569539312 /nfs/dbraw/zinc/53/93/12/569539312.db2.gz DXUZVXZIULQAIH-QGZVFWFLSA-N 0 0 429.521 3.682 50 10 IHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(N3CCCCC3)nc12 ZINC000001259705 132241009 /nfs/dbraw/zinc/24/10/09/132241009.db2.gz RBAVLSBHHLHFIO-ATVHPVEESA-N 0 0 442.610 3.850 50 10 IHCARN COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(c1ccc(OC)cc1)CO3 ZINC000009411145 132316210 /nfs/dbraw/zinc/31/62/10/132316210.db2.gz YZXLJWKQEUNZHD-UHFFFAOYSA-N 0 0 429.856 3.835 50 10 IHCARN COc1ccc(N2CCN(C(=O)CSc3n[nH]c(-c4ccc(Cl)cc4)n3)CC2)cc1 ZINC000011121348 132337441 /nfs/dbraw/zinc/33/74/41/132337441.db2.gz ALZRTSJQXIGCEH-UHFFFAOYSA-N 0 0 443.960 3.575 50 10 IHCARN COc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)cc1OC ZINC000033283209 524401938 /nfs/dbraw/zinc/40/19/38/524401938.db2.gz FKJDFYDDFBVDBT-UHFFFAOYSA-N 0 0 446.500 3.622 50 10 IHCARN COc1ccc2c(c1)CCCN2CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000022015304 525513773 /nfs/dbraw/zinc/51/37/73/525513773.db2.gz KTWYACAWZJSADM-UHFFFAOYSA-N 0 0 431.418 3.686 50 10 IHCARN Cc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000021963764 525562431 /nfs/dbraw/zinc/56/24/31/525562431.db2.gz CSPURZJWXGAPRC-UHFFFAOYSA-N 0 0 443.613 3.944 50 10 IHCARN O=C1/C(=C/c2ccc(Cl)cc2Cl)C(N2CCOCC2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000033921085 526939877 /nfs/dbraw/zinc/93/98/77/526939877.db2.gz KRJDUYXMXJCCDR-GZTJUZNOSA-N 0 0 447.278 3.978 50 10 IHCARN CC(C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCC(C)CC2)SC1=S ZINC000001464547 535125488 /nfs/dbraw/zinc/12/54/88/535125488.db2.gz CXUZIRAPCCSYHX-VBKFSLOCSA-N 0 0 428.583 3.540 50 10 IHCARN CCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCCCC2)SC1=S ZINC000001815650 535262591 /nfs/dbraw/zinc/26/25/91/535262591.db2.gz ZGCJQYPKLXRCNO-LGMDPLHJSA-N 0 0 442.610 3.995 50 10 IHCARN O=C(CN1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S)Nc1nccs1 ZINC000001002905 555600539 /nfs/dbraw/zinc/60/05/39/555600539.db2.gz HAJBPRKLARNYQA-YRNVUSSQSA-N 0 0 440.369 3.746 50 10 IHCARN COc1ccccc1/C=C1\SC(=S)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000001107425 555629633 /nfs/dbraw/zinc/62/96/33/555629633.db2.gz DHXLTHJGDIEBTK-AQTBWJFISA-N 0 0 437.546 3.899 50 10 IHCARN O=C(NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1ccccc1Br ZINC000001210269 555681866 /nfs/dbraw/zinc/68/18/66/555681866.db2.gz UZTMYLXBFCZCOZ-ZROIWOOFSA-N 0 0 435.324 3.701 50 10 IHCARN Cc1cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(C)n1-c1ccccc1 ZINC000003659300 555944587 /nfs/dbraw/zinc/94/45/87/555944587.db2.gz MTAVZTDTGDJNKC-HMAPJEAMSA-N 0 0 428.492 3.934 50 10 IHCARN COc1cc(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OC(=O)c1ccco1 ZINC000002970968 556152171 /nfs/dbraw/zinc/15/21/71/556152171.db2.gz KSCZKRMLVFGVTB-BGARDKSCSA-N 0 0 445.518 3.888 50 10 IHCARN COc1cc(/C=C2\C(=N)N3N=C(Cc4cccs4)SC3=NC2=O)cc(OC)c1OC ZINC000008411251 556167085 /nfs/dbraw/zinc/16/70/85/556167085.db2.gz SXWOPEDJVJBAPZ-CNENFLFXSA-N 0 0 442.522 3.636 50 10 IHCARN CC(=O)NC1=NC(=O)/C(=C/c2cc(Cl)ccc2OCc2ccc([N+](=O)[O-])cc2)S1 ZINC000013892672 556326915 /nfs/dbraw/zinc/32/69/15/556326915.db2.gz ZHDHEMHYAWNDRK-MFOYZWKCSA-N 0 0 431.857 3.934 50 10 IHCARN O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)c1ccc(O)c(O)c1 ZINC000013071974 556453885 /nfs/dbraw/zinc/45/38/85/556453885.db2.gz OSCNHIAEDLGFLF-CQSZACIVSA-N 0 0 446.912 3.615 50 10 IHCARN COc1ccc(C(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(OC)c1 ZINC000013108555 556462335 /nfs/dbraw/zinc/46/23/35/556462335.db2.gz AILYXRBIJBOIJF-UHFFFAOYSA-N 0 0 430.412 3.519 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCc1ccc(O)cc1 ZINC000013572437 556522892 /nfs/dbraw/zinc/52/28/92/556522892.db2.gz PAPUFHWHVFDFGV-CYVLTUHYSA-N 0 0 426.563 3.733 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)cc1 ZINC000015680557 556543021 /nfs/dbraw/zinc/54/30/21/556543021.db2.gz BJDCMFKFQFVDHM-UHFFFAOYSA-N 0 0 441.329 3.810 50 10 IHCARN COc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccccc1 ZINC000015836545 556555615 /nfs/dbraw/zinc/55/56/15/556555615.db2.gz RNOFNOIDDDANBJ-ZROIWOOFSA-N 0 0 441.939 3.605 50 10 IHCARN CCOC(=O)C1=NN(c2ccc(Cl)cc2)/C(=C2\C(=O)NN=C2c2ccccc2)S1 ZINC000033384241 556563385 /nfs/dbraw/zinc/56/33/85/556563385.db2.gz SYSGVBLEOXYQNU-XDJHFCHBSA-N 0 0 426.885 3.516 50 10 IHCARN CC(C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCC[C@H](C)C2)SC1=S ZINC000016700247 556629856 /nfs/dbraw/zinc/62/98/56/556629856.db2.gz LFGAVCDYUODWAP-HNDQUVLASA-N 0 0 428.583 3.540 50 10 IHCARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000016791051 556642802 /nfs/dbraw/zinc/64/28/02/556642802.db2.gz DLSBOGNHTOTZJJ-UHFFFAOYSA-N 0 0 444.491 3.762 50 10 IHCARN CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCC(C(=O)NCc3ccccc3)CC2)c1[O-] ZINC000016876574 556647972 /nfs/dbraw/zinc/64/79/72/556647972.db2.gz HXKIUKFOVQMODL-UHFFFAOYSA-N 0 0 434.536 3.898 50 10 IHCARN Cc1cc(C(=O)Cn2c(C(F)(F)F)ccc(C(N)=O)c2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000010645593 556691074 /nfs/dbraw/zinc/69/10/74/556691074.db2.gz BPONHVWXLVFRGC-UHFFFAOYSA-N 0 0 445.441 3.873 50 10 IHCARN CN(C)c1ccc([C@@H]2NN(Cc3ccccc3)[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]23)cc1 ZINC000019171794 556707482 /nfs/dbraw/zinc/70/74/82/556707482.db2.gz GMHYZXHTYPNJHQ-HJOGWXRNSA-N 0 0 432.568 3.500 50 10 IHCARN COc1ccc(N2CCN(C(=O)CSc3nc(-c4ccc(F)cc4)c[nH]3)CC2)cc1 ZINC000019298293 556734770 /nfs/dbraw/zinc/73/47/70/556734770.db2.gz WDQODCNJFWFRPY-UHFFFAOYSA-N 0 0 426.517 3.665 50 10 IHCARN C[C@@H](NC(=O)c1cc(N(C)S(C)(=O)=O)ccc1Cl)c1ccc(N2CCCC2)cc1 ZINC000067601952 556843222 /nfs/dbraw/zinc/84/32/22/556843222.db2.gz CSALGGWTHIVJIE-OAHLLOKOSA-N 0 0 435.977 3.827 50 10 IHCARN COc1ccc(N2CCN(C(=O)CSc3ncnc4c5ccccc5[nH]c43)CC2)cc1 ZINC000033172444 556882796 /nfs/dbraw/zinc/88/27/96/556882796.db2.gz XNIUDYXYEUTLNJ-UHFFFAOYSA-N 0 0 433.537 3.561 50 10 IHCARN CCCn1c(=O)c(-c2ccc(C(=O)NCc3ccc(N(C)C)cc3)cc2)nc2cccnc21 ZINC000033170479 556885926 /nfs/dbraw/zinc/88/59/26/556885926.db2.gz NHLIIHBWHGLLFL-UHFFFAOYSA-N 0 0 441.535 3.865 50 10 IHCARN CCCCn1nc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(C)c(F)c3)c2C)ccc1=O ZINC000023582365 557099824 /nfs/dbraw/zinc/09/98/24/557099824.db2.gz QUFBREHFDHBMCH-UHFFFAOYSA-N 0 0 439.487 3.938 50 10 IHCARN CCCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3ccc(C)cn3c2=O)SC1=S ZINC000033326870 557108675 /nfs/dbraw/zinc/10/86/75/557108675.db2.gz HPRQIZHEECOFGC-MHWRWJLKSA-N 0 0 440.550 3.819 50 10 IHCARN CCCN1C(=O)/C(=C/c2c(OC)cc(OC)cc2OC)C(=O)N(c2ccccc2)C1=S ZINC000033333146 557117929 /nfs/dbraw/zinc/11/79/29/557117929.db2.gz MNJBHQOTFKSCDD-JXAWBTAJSA-N 0 0 440.521 3.666 50 10 IHCARN COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccccc1F ZINC000001163839 557119523 /nfs/dbraw/zinc/11/95/23/557119523.db2.gz JLGXUSJKKAVDML-JXAWBTAJSA-N 0 0 425.456 3.758 50 10 IHCARN COCCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NC1=S ZINC000098086700 557122586 /nfs/dbraw/zinc/12/25/86/557122586.db2.gz YAPOVYRCKAMBNP-UKTHLTGXSA-N 0 0 425.293 3.527 50 10 IHCARN COc1cccc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccccc2)c1O ZINC000017858195 557126617 /nfs/dbraw/zinc/12/66/17/557126617.db2.gz LXPXVPZNTKCSBO-XJUOHMSHSA-N 0 0 430.460 3.760 50 10 IHCARN Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1 ZINC000025083073 557194883 /nfs/dbraw/zinc/19/48/83/557194883.db2.gz OGFWBWVBJQSAFT-UHFFFAOYSA-N 0 0 432.524 3.617 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12 ZINC000100371072 557259210 /nfs/dbraw/zinc/25/92/10/557259210.db2.gz MLXQHVURHOIKLS-HBMCJLEFSA-N 0 0 447.462 3.649 50 10 IHCARN COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000102711262 557373668 /nfs/dbraw/zinc/37/36/68/557373668.db2.gz UUBLHKKQSQBZJU-WXFUMESZSA-N 0 0 443.503 3.812 50 10 IHCARN COc1ccc(/C=C2\C(=N)N3N=C(Cc4ccc(OC)c(OC)c4)SC3=NC2=O)cc1 ZINC000033437956 557397945 /nfs/dbraw/zinc/39/79/45/557397945.db2.gz ASLMEZGZLDOWNX-RCOXNWNUSA-N 0 0 436.493 3.574 50 10 IHCARN CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cccn1-c1ccc(S(N)(=O)=O)cc1 ZINC000008683271 562961914 /nfs/dbraw/zinc/96/19/14/562961914.db2.gz PVFSOXPDDZUHJE-MOSHPQCFSA-N 0 0 440.912 3.584 50 10 IHCARN COc1ccc(N2CCN([C@@H](CNC(=O)Oc3ccccc3)c3cccnc3)CC2)cc1 ZINC000056896169 563142680 /nfs/dbraw/zinc/14/26/80/563142680.db2.gz FMGUMOWXLPMYCP-DEOSSOPVSA-N 0 0 432.524 3.742 50 10 IHCARN COc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nc3ccccc3c2=O)cc1 ZINC000001105456 568660621 /nfs/dbraw/zinc/66/06/21/568660621.db2.gz LBRUQEPRVQFZOS-UHFFFAOYSA-N 0 0 434.473 3.781 50 10 IHCARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccc(O)cc4)SC3=NC2=O)c(C)n1C[C@@H]1CCCO1 ZINC000003859192 568754884 /nfs/dbraw/zinc/75/48/84/568754884.db2.gz AVMWBRZDMDNCDT-UMFZHOMRSA-N 0 0 449.536 3.657 50 10 IHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N21 ZINC000248256057 568919009 /nfs/dbraw/zinc/91/90/09/568919009.db2.gz KTWZKNQVFJGNCP-MBDNFAEBSA-N 0 0 436.552 3.828 50 10 IHCARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000006600514 568935592 /nfs/dbraw/zinc/93/55/92/568935592.db2.gz ANYQMZZRRJCITC-CXUHLZMHSA-N 0 0 430.463 3.702 50 10 IHCARN CCN(CC)c1ccc(CN(C(=O)NC(C)(C)C)C(C)C)c(OS(=O)(=O)CC)c1 ZINC000006711261 568960582 /nfs/dbraw/zinc/96/05/82/568960582.db2.gz IBBAUPKXULEGLZ-UHFFFAOYSA-N 0 0 427.611 3.980 50 10 IHCARN O=C(C1=CN(c2ccc(OC(F)(F)F)cc2)c2ccccc2S1(=O)=O)N1CCCC1 ZINC000065096213 569104134 /nfs/dbraw/zinc/10/41/34/569104134.db2.gz PGOGBJMIWORERX-UHFFFAOYSA-N 0 0 438.427 3.974 50 10 IHCARN CCc1ccc(CNC(=O)c2csc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000065211562 569116549 /nfs/dbraw/zinc/11/65/49/569116549.db2.gz TVZBSNIRTNDJEC-UHFFFAOYSA-N 0 0 436.581 3.971 50 10 IHCARN Cc1nn(-c2ccc(C)cc2)c2nc(N(C)CC(=O)NCc3ccc(N(C)C)cc3)sc12 ZINC000065294032 569131167 /nfs/dbraw/zinc/13/11/67/569131167.db2.gz BSXWOHARLSHHPW-UHFFFAOYSA-N 0 0 448.596 3.917 50 10 IHCARN COc1ccc(Cl)cc1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCOCC1 ZINC000016838293 569162790 /nfs/dbraw/zinc/16/27/90/569162790.db2.gz HKSKDFOKRSCBHC-JOCHJYFZSA-N 0 0 443.975 3.534 50 10 IHCARN CC1=NN(c2ccccc2)[C@H](N)[C@H]1N=Nc1cc(Cl)c(S(=O)(=O)[O-])cc1Cl ZINC000252604174 569194269 /nfs/dbraw/zinc/19/42/69/569194269.db2.gz FXSIKMDMTKXWOP-HOTGVXAUSA-N 0 0 428.301 3.873 50 10 IHCARN Cc1ccc(N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2c2ccc(N(C)C)cc2)cc1F ZINC000002462494 569316250 /nfs/dbraw/zinc/31/62/50/569316250.db2.gz ICPAMHNEWRESJI-PKTZIBPZSA-N 0 0 443.478 3.953 50 10 IHCARN COc1cccc(OCCCOc2ccc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)cc2)c1 ZINC000020236460 569357389 /nfs/dbraw/zinc/35/73/89/569357389.db2.gz ODIBNIDKEGVJFE-RFWMZAAKSA-N 0 0 433.464 3.993 50 10 IHCARN CCOc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056946180 569428146 /nfs/dbraw/zinc/42/81/46/569428146.db2.gz LFHYHKKFYFWNJK-DEOSSOPVSA-N 0 0 449.551 3.980 50 10 IHCARN O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC3)cc1)c1ccc(F)cc1 ZINC000032506259 569461932 /nfs/dbraw/zinc/46/19/32/569461932.db2.gz LDFHRTQLRCMHMX-UHFFFAOYSA-N 0 0 446.525 3.916 50 10 IHCARN CCCCOC(=O)CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000008757385 569474177 /nfs/dbraw/zinc/47/41/77/569474177.db2.gz ULNKOHTTXYQHMQ-FOWTUZBSSA-N 0 0 439.555 3.647 50 10 IHCARN CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000008819113 569477063 /nfs/dbraw/zinc/47/70/63/569477063.db2.gz CTHISFFBOLAWQH-BOPFTXTBSA-N 0 0 443.506 3.833 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000008861226 569479975 /nfs/dbraw/zinc/47/99/75/569479975.db2.gz PZABUUGPWBRPPV-AREMUKBSSA-N 0 0 427.504 3.979 50 10 IHCARN CCOC(=O)c1ccccc1NC(=O)C[C@@H]1SC(=S)N(Cc2ccccc2)C1=O ZINC000009024648 569497063 /nfs/dbraw/zinc/49/70/63/569497063.db2.gz AGWWTYBVOFMRRY-KRWDZBQOSA-N 0 0 428.535 3.621 50 10 IHCARN O=C1/C(=C\c2nc3ccccc3c(=O)n2CCCO)c2ccccc2N1Cc1ccccc1 ZINC000009210490 569511629 /nfs/dbraw/zinc/51/16/29/569511629.db2.gz IJSDMCARSISIKU-XLNRJJMWSA-N 0 0 437.499 3.866 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc2oc(=O)ccc2c1 ZINC000009253452 569516172 /nfs/dbraw/zinc/51/61/72/569516172.db2.gz WXDLMWHLDXXRIU-WJDWOHSUSA-N 0 0 426.475 3.616 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)NCCc1c[nH]c2ccc(F)cc12 ZINC000009253235 569516181 /nfs/dbraw/zinc/51/61/81/569516181.db2.gz GQACZFZKLFRLMN-WQRHYEAKSA-N 0 0 443.525 3.850 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc1OC ZINC000009363765 569525953 /nfs/dbraw/zinc/52/59/53/569525953.db2.gz TZUBTEVGLAHUSX-AQTBWJFISA-N 0 0 428.535 3.934 50 10 IHCARN Cc1cc(OCCOc2cccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2)ccc1Cl ZINC000009762101 569566436 /nfs/dbraw/zinc/56/64/36/569566436.db2.gz PKQXGMXBJNKNAF-UHFFFAOYSA-N 0 0 428.872 3.540 50 10 IHCARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2)N2CCc3ccccc32)cc1 ZINC000010188432 569578832 /nfs/dbraw/zinc/57/88/32/569578832.db2.gz MUYGMPFNZMDSDB-XMMPIXPASA-N 0 0 428.536 3.611 50 10 IHCARN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)cc2)N2CCc3ccccc32)cc1 ZINC000010188429 569578877 /nfs/dbraw/zinc/57/88/77/569578877.db2.gz SMJZUPSGZVNCRH-DEOSSOPVSA-N 0 0 446.526 3.750 50 10 IHCARN CCOC(=O)N1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccc(O)cc3)=NN12 ZINC000010214588 569579191 /nfs/dbraw/zinc/57/91/91/569579191.db2.gz MVLQSVHEPGQTFJ-FQEVSTJZSA-N 0 0 437.496 3.893 50 10 IHCARN CN(CC(=O)Nc1ccc(N2CCCCCC2)cc1)Cc1ccc(N2CCOCC2)cc1 ZINC000009118704 132226715 /nfs/dbraw/zinc/22/67/15/132226715.db2.gz LZZINVFPYVFCOJ-UHFFFAOYSA-N 0 0 436.600 3.974 50 10 IHCARN Cc1cc(-n2c(C)cc(/C=C/C(=O)N(C)Cc3ccc(N4CCOCC4)cc3)c2C)no1 ZINC000009339288 132230421 /nfs/dbraw/zinc/23/04/21/132230421.db2.gz JWYRSULFAOWJOT-JXMROGBWSA-N 0 0 434.540 3.899 50 10 IHCARN CCOC(=O)c1ccc(N2C(=N)S/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000001186709 132239043 /nfs/dbraw/zinc/23/90/43/132239043.db2.gz LXZRVEVOMMGLGT-UBWZAKNHSA-N 0 0 437.521 3.756 50 10 IHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(N3CCCCC3)nc12 ZINC000001474162 132245937 /nfs/dbraw/zinc/24/59/37/132245937.db2.gz DGLATNVCNUAGDY-FOWTUZBSSA-N 0 0 428.583 3.603 50 10 IHCARN COc1ccc(/C=C2\SC(N3CCN(c4ccc(F)cc4)CC3)=NC2=O)cc1OC ZINC000003639137 132266812 /nfs/dbraw/zinc/26/68/12/132266812.db2.gz GHKALURKRRIRAU-ZHZULCJRSA-N 0 0 427.501 3.635 50 10 IHCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)Cn1c2ccccc2nc1-c1cscn1 ZINC000009727845 132327740 /nfs/dbraw/zinc/32/77/40/132327740.db2.gz YGGZTEUFFPLAPJ-UHFFFAOYSA-N 0 0 447.564 3.655 50 10 IHCARN CCNc1nc2nnc(SCC(=O)c3ccc(Cl)cc3Cl)n2c(NCC)n1 ZINC000012412122 520360269 /nfs/dbraw/zinc/36/02/69/520360269.db2.gz BFOUSWJLVBCGQS-UHFFFAOYSA-N 0 0 426.333 3.665 50 10 IHCARN CCN(CC)c1ccc(CN(C)C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000012537059 520891822 /nfs/dbraw/zinc/89/18/22/520891822.db2.gz KGWMXXQNPKGRIS-UHFFFAOYSA-N 0 0 426.517 3.550 50 10 IHCARN COc1cc(/C=C2/C(=N)N3N=C(Cc4cccs4)SC3=NC2=O)cc(OC)c1OC ZINC000033678922 521943907 /nfs/dbraw/zinc/94/39/07/521943907.db2.gz SXWOPEDJVJBAPZ-MOTLCBBXSA-N 0 0 442.522 3.636 50 10 IHCARN CN(C)c1ccc(CNc2nc(-c3ccco3)nn2S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000021524107 522214931 /nfs/dbraw/zinc/21/49/31/522214931.db2.gz GXOBZHBMAVNDLV-UHFFFAOYSA-N 0 0 441.488 3.592 50 10 IHCARN CN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(Cl)cc1)C(=O)NC(C)(C)C ZINC000035963238 522451938 /nfs/dbraw/zinc/45/19/38/522451938.db2.gz DUHOTQZTFJNHBV-IBGZPJMESA-N 0 0 429.952 3.796 50 10 IHCARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C)c3)CC2)cc1 ZINC000012700210 524216881 /nfs/dbraw/zinc/21/68/81/524216881.db2.gz DTHQQBTXSNAMBG-UHFFFAOYSA-N 0 0 437.565 3.549 50 10 IHCARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@@H](C)NC(=O)c3ccncc3)CC2)cc1 ZINC000020289576 524431797 /nfs/dbraw/zinc/43/17/97/524431797.db2.gz CZTKOBBWZNKJNP-WZONZLPQSA-N 0 0 436.581 3.834 50 10 IHCARN Cc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(C)C(=O)c2ccccc2F)cc1 ZINC000035960341 525795341 /nfs/dbraw/zinc/79/53/41/525795341.db2.gz RCCHFJCJGABULA-QHCPKHFHSA-N 0 0 432.499 3.923 50 10 IHCARN CN1CCCc2cc([C@H](CNC(=O)c3ccc(C(F)(F)F)cc3)N3CCOCC3)ccc21 ZINC000013008291 536397394 /nfs/dbraw/zinc/39/73/94/536397394.db2.gz MYSBOJZFZNWDDT-QFIPXVFZSA-N 0 0 447.501 3.891 50 10 IHCARN COC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)o2)cc1 ZINC000008453086 556183838 /nfs/dbraw/zinc/18/38/38/556183838.db2.gz BBICDOOZFGRCDZ-DUTHXDNBSA-N 0 0 448.382 3.915 50 10 IHCARN COc1ccc2cc(/C=C3/SC(=S)N(c4ccc5c(c4)OCO5)C3=O)c(=O)[nH]c2c1 ZINC000013689102 556278612 /nfs/dbraw/zinc/27/86/12/556278612.db2.gz QXIASKLOQXHIEW-CNHKJKLMSA-N 0 0 438.486 3.671 50 10 IHCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]23)cc1 ZINC000013475758 556507947 /nfs/dbraw/zinc/50/79/47/556507947.db2.gz AWAWUILLUYUZGG-FSSWDIPSSA-N 0 0 443.499 3.818 50 10 IHCARN C[C@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000013572415 556522866 /nfs/dbraw/zinc/52/28/66/556522866.db2.gz AJIUFKZAQMWROJ-FDIDITGRSA-N 0 0 446.981 3.994 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nccs3)C2=O)cc1OC ZINC000013603255 556532986 /nfs/dbraw/zinc/53/29/86/556532986.db2.gz FWHOOGOAJJQPMB-PTNGSMBKSA-N 0 0 449.579 3.780 50 10 IHCARN CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCCCC2)SC1=S ZINC000016713534 556630746 /nfs/dbraw/zinc/63/07/46/556630746.db2.gz UIMIPKJGGPFPJH-SUCHYCSPSA-N 0 0 442.610 3.993 50 10 IHCARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000136371520 556689200 /nfs/dbraw/zinc/68/92/00/556689200.db2.gz QHXZPCUSIUFKAP-PCCBWWKXSA-N 0 0 436.851 3.802 50 10 IHCARN Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)n1-c1ccc(F)cc1 ZINC000033028082 556708558 /nfs/dbraw/zinc/70/85/58/556708558.db2.gz GKNSFAXBOJZCJW-UHFFFAOYSA-N 0 0 435.499 3.920 50 10 IHCARN O=C(Nc1cc2c(cc1Cl)NC(=O)CO2)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000058081471 556757092 /nfs/dbraw/zinc/75/70/92/556757092.db2.gz XIECCAGDRHFVJI-AWEZNQCLSA-N 0 0 431.876 3.590 50 10 IHCARN CC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@@H]1c1ccccc1O ZINC000061983844 556763200 /nfs/dbraw/zinc/76/32/00/556763200.db2.gz XEISJILIEWUXSU-JOCHJYFZSA-N 0 0 435.505 3.891 50 10 IHCARN CC1=CC2=NC(=O)/C(=C/c3cn(Cc4ccc5c(c4)OCO5)c4ccccc34)C(=N)N2O1 ZINC000004650018 556851047 /nfs/dbraw/zinc/85/10/47/556851047.db2.gz JLVISQPEQJMDLD-XMXKVSBUSA-N 0 0 426.432 3.869 50 10 IHCARN CN(C)c1ccc(CNC(=O)C2CCN(c3cc(Oc4ccccc4)ncn3)CC2)cc1 ZINC000049401894 557097391 /nfs/dbraw/zinc/09/73/91/557097391.db2.gz WEFXFQGSCFFECX-UHFFFAOYSA-N 0 0 431.540 3.868 50 10 IHCARN CN(C)c1ccc(CNc2nc(-c3ccccc3)nn2S(=O)(=O)c2ccccc2)cc1 ZINC000016425297 557151122 /nfs/dbraw/zinc/15/11/22/557151122.db2.gz PBRFETBIOJUDHG-UHFFFAOYSA-N 0 0 433.537 3.860 50 10 IHCARN O=C1C(=Cc2c[nH]c3ccccc23)SC(=S)N1c1cc(O)n(-c2ccccc2)c1O ZINC000100972127 557209221 /nfs/dbraw/zinc/20/92/21/557209221.db2.gz GZWFLTWADOSEAQ-RMFUMNGISA-N 0 0 433.514 3.701 50 10 IHCARN O=C1/C(=C2\c3ccccc3N(Cc3ccccc3)C2=O)SC(=S)N1C[C@@H]1CCCO1 ZINC000025581002 557216237 /nfs/dbraw/zinc/21/62/37/557216237.db2.gz JIIXTURJMAEMBN-JVMRMLDLSA-N 0 0 436.558 3.984 50 10 IHCARN CC1=NN(c2cccc(Br)c2)C(=O)/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000101105065 557255523 /nfs/dbraw/zinc/25/55/23/557255523.db2.gz LIPWXGICRCVDJQ-LHHJGKSTSA-N 0 0 430.214 3.892 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1cccc(F)c1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12 ZINC000100368499 557259237 /nfs/dbraw/zinc/25/92/37/557259237.db2.gz SODOYIODHLUREF-ACRUOGEOSA-N 0 0 447.462 3.649 50 10 IHCARN O=C1C(=CNC2CCCC2)C(CSc2nnnn2-c2ccccc2)=NN1c1ccccc1 ZINC000101175943 557260647 /nfs/dbraw/zinc/26/06/47/557260647.db2.gz RNKGAYRYDLTNAP-HMMYKYKNSA-N 0 0 445.552 3.573 50 10 IHCARN O=C1C(=CNCCO)C(CSc2ccc(Cl)cc2)=NN1c1nc2ccccc2s1 ZINC000100466488 557261967 /nfs/dbraw/zinc/26/19/67/557261967.db2.gz OKMRCZKCXTYBOU-RVDMUPIBSA-N 0 0 444.969 3.910 50 10 IHCARN COc1ccccc1NC(=O)CN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)SC1=S ZINC000027530597 557264038 /nfs/dbraw/zinc/26/40/38/557264038.db2.gz PXBLHSTXOMTVHP-WOJGMQOQSA-N 0 0 444.534 3.552 50 10 IHCARN CCN(CC)c1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCC(F)(F)C(F)(F)F)cc1 ZINC000000823653 557269198 /nfs/dbraw/zinc/26/91/98/557269198.db2.gz VZQHLKNBBPBYGE-OAHLLOKOSA-N 0 0 435.393 3.902 50 10 IHCARN Cc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1 ZINC000101486088 557288000 /nfs/dbraw/zinc/28/80/00/557288000.db2.gz XELSQRYVFXHJRX-BHDDXSALSA-N 0 0 437.451 3.690 50 10 IHCARN CCn1c2ccccc2c2cc(NC=C3C(=O)N([C@H]4CCS(=O)(=O)C4)N=C3C)ccc21 ZINC000103516640 557438173 /nfs/dbraw/zinc/43/81/73/557438173.db2.gz RJVDGUIVUNJRCZ-IZQLPPHKSA-N 0 0 436.537 3.515 50 10 IHCARN Cc1cc(C(=O)Cn2c3ccccc3nc2S(C)(=O)=O)c(C)n1-c1cccc(F)c1 ZINC000018380654 557500358 /nfs/dbraw/zinc/50/03/58/557500358.db2.gz XTRHFRVYOMOVEM-UHFFFAOYSA-N 0 0 425.485 3.869 50 10 IHCARN Cc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2cccc3nonc32)cc1 ZINC000004035822 562941179 /nfs/dbraw/zinc/94/11/79/562941179.db2.gz YEFBNFHEMZJOFU-UHFFFAOYSA-N 0 0 436.493 3.674 50 10 IHCARN CN(C)c1ccc(CNC(=O)CN2c3cc(Cl)ccc3Oc3ncccc3C2=O)cc1 ZINC000008590453 562951714 /nfs/dbraw/zinc/95/17/14/562951714.db2.gz HOSOXBXFCSQBIO-UHFFFAOYSA-N 0 0 436.899 3.870 50 10 IHCARN Cc1ccc(S(=O)(=O)n2nc(-c3ccco3)nc2NCc2ccc(N(C)C)cc2)cc1 ZINC000008614976 562959643 /nfs/dbraw/zinc/95/96/43/562959643.db2.gz VHABBLQJDQLXIX-UHFFFAOYSA-N 0 0 437.525 3.762 50 10 IHCARN CC(C)Nc1nnc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)s1 ZINC000008691231 562963471 /nfs/dbraw/zinc/96/34/71/562963471.db2.gz LNYPMFJRHPBVMA-UHFFFAOYSA-N 0 0 438.534 3.865 50 10 aggregator IHCARN CC(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)NCCCn3ccnc3)C2=O)cc1 ZINC000009187750 562968012 /nfs/dbraw/zinc/96/80/12/562968012.db2.gz RTYVNRXOXPEONS-RGEXLXHISA-N 0 0 442.610 3.804 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)N1CCCC[C@H]1CCO ZINC000009215831 562968195 /nfs/dbraw/zinc/96/81/95/562968195.db2.gz AIMAQRLODNGKQC-MUBYSKIDSA-N 0 0 439.002 3.695 50 10 IHCARN Cc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000001006055 568650954 /nfs/dbraw/zinc/65/09/54/568650954.db2.gz MEEYOPZUAPHAMK-UWVJOHFNSA-N 0 0 442.493 3.811 50 10 IHCARN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(OCC(=O)Nc2ccccc2Cl)cc1 ZINC000001161557 568664351 /nfs/dbraw/zinc/66/43/51/568664351.db2.gz DOMAGUIMKUFEAQ-ATVHPVEESA-N 0 0 440.883 3.660 50 10 IHCARN Cc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1 ZINC000001237744 568774400 /nfs/dbraw/zinc/77/44/00/568774400.db2.gz ZPYFVSXRUMBRHG-WQRHYEAKSA-N 0 0 426.519 3.954 50 10 IHCARN COc1ccc(CNC(=O)c2c(N)n(-c3ccc(N)cc3)c3nc4ccccc4nc32)cc1 ZINC000006150563 568847002 /nfs/dbraw/zinc/84/70/02/568847002.db2.gz JKPSJVDHSMHTSR-UHFFFAOYSA-N 0 0 438.491 3.677 50 10 IHCARN COCCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)NC1=S ZINC000006288580 568882141 /nfs/dbraw/zinc/88/21/41/568882141.db2.gz XYUZYLSPCVCCOE-FMIVXFBMSA-N 0 0 425.293 3.527 50 10 IHCARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000245241718 568913276 /nfs/dbraw/zinc/91/32/76/568913276.db2.gz NQUPGJZOCGMEGD-WXFUMESZSA-N 0 0 443.503 3.812 50 10 IHCARN COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000245328544 568915055 /nfs/dbraw/zinc/91/50/55/568915055.db2.gz UUBLHKKQSQBZJU-TZRRMPRUSA-N 0 0 443.503 3.812 50 10 IHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N21 ZINC000247967313 568918745 /nfs/dbraw/zinc/91/87/45/568918745.db2.gz SWLLMWRMWZRRET-MBDNFAEBSA-N 0 0 448.494 3.839 50 10 IHCARN Cc1cc(C(=O)COC(=O)c2n[nH]c3ccccc32)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000089579881 568938747 /nfs/dbraw/zinc/93/87/47/568938747.db2.gz GMQSQBOCDPQFAK-UHFFFAOYSA-N 0 0 431.448 3.781 50 10 IHCARN CCn1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc2c1c1ccccc1oc2=O ZINC000064839072 568970278 /nfs/dbraw/zinc/97/02/78/568970278.db2.gz MOSRVDXAMUMVBM-UHFFFAOYSA-N 0 0 431.492 3.739 50 10 IHCARN O=C(NCc1cccc(C(F)(F)F)c1)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O ZINC000065239736 569120658 /nfs/dbraw/zinc/12/06/58/569120658.db2.gz NQAOFHMVUUOWFS-UHFFFAOYSA-N 0 0 440.418 3.760 50 10 IHCARN COc1ccc(N2CCN(C(=O)Cc3csc4nc(-c5ccccc5)cn34)CC2)cc1 ZINC000016838851 569162924 /nfs/dbraw/zinc/16/29/24/569162924.db2.gz RLBXKMWZGGDSAU-UHFFFAOYSA-N 0 0 432.549 3.963 50 10 IHCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000027528307 569263576 /nfs/dbraw/zinc/26/35/76/569263576.db2.gz PFALGRNUFAUWCG-UHFFFAOYSA-N 0 0 446.912 3.951 50 10 IHCARN Cc1cccc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)c1 ZINC000002289851 569264584 /nfs/dbraw/zinc/26/45/84/569264584.db2.gz YORROKSJHNROQT-WQRHYEAKSA-N 0 0 426.519 3.954 50 10 IHCARN COc1ccc(O)c(CNn2c(=O)c3ccccc3nc2-c2ccc(OC)c(OC)c2)c1 ZINC000027531388 569266051 /nfs/dbraw/zinc/26/60/51/569266051.db2.gz JVXZIGUQLDYBDU-UHFFFAOYSA-N 0 0 433.464 3.539 50 10 IHCARN O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(Cc2c(O)ccc3ccccc32)CC1 ZINC000013062060 569308666 /nfs/dbraw/zinc/30/86/66/569308666.db2.gz GQDNIIZOAJLPKT-UHFFFAOYSA-N 0 0 436.577 3.931 50 10 IHCARN Cc1cc(C(=O)CSc2nc3nc(C)cc(C)n3n2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000013115116 569310722 /nfs/dbraw/zinc/31/07/22/569310722.db2.gz BBZZZNJVXNCXLX-UHFFFAOYSA-N 0 0 449.536 3.895 50 10 IHCARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@H](C)NC(=O)c3cccnc3)CC2)cc1 ZINC000020289568 569359483 /nfs/dbraw/zinc/35/94/83/569359483.db2.gz BNANGOPFUUKKGX-FDDCHVKYSA-N 0 0 436.581 3.834 50 10 IHCARN CN(C)c1ccc(CNC(=O)c2csc(N3CCN(c4ccccc4F)CC3)n2)cc1 ZINC000096386418 569398562 /nfs/dbraw/zinc/39/85/62/569398562.db2.gz QWKSPLGALFQHLE-UHFFFAOYSA-N 0 0 439.560 3.605 50 10 IHCARN COc1ccc(CNC(=O)COC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)cc1OC ZINC000002665102 569416474 /nfs/dbraw/zinc/41/64/74/569416474.db2.gz FYUGOHQQDBHSQZ-UHFFFAOYSA-N 0 0 436.508 3.893 50 10 IHCARN CCN1C(=O)c2cc(OC)cc(OC)c2[C@]2(NN=C(c3cccc4ccccc43)S2)C1=O ZINC000670421198 569424219 /nfs/dbraw/zinc/42/42/19/569424219.db2.gz PYIFUHQBCKRQBP-XMMPIXPASA-N 0 0 447.516 3.710 50 10 IHCARN COc1ccc(N2CCN([C@@H](CNC(=O)c3c(F)cccc3F)c3ccco3)CC2)cc1 ZINC000056946051 569428209 /nfs/dbraw/zinc/42/82/09/569428209.db2.gz UYHQLQCKVLAWKR-NRFANRHFSA-N 0 0 441.478 3.860 50 10 IHCARN CN1CCc2cc([C@H](CNC(=O)C3(c4cccs4)CCCC3)N3CCOCC3)ccc21 ZINC000038671983 569466591 /nfs/dbraw/zinc/46/65/91/569466591.db2.gz RLUKMGUOHGDHHZ-QFIPXVFZSA-N 0 0 439.625 3.742 50 10 IHCARN COc1ccc(N(CCC(N)=O)CC(=O)Nc2nc(-c3c[nH]c4ccccc43)cs2)cc1 ZINC000008727934 569472360 /nfs/dbraw/zinc/47/23/60/569472360.db2.gz QMYNDRZICXXJNN-UHFFFAOYSA-N 0 0 449.536 3.621 50 10 IHCARN COc1ccc(/C=C2/C(=N)N3N=C(Cc4ccc(OC)c(OC)c4)SC3=NC2=O)cc1 ZINC000009191300 569510665 /nfs/dbraw/zinc/51/06/65/569510665.db2.gz ASLMEZGZLDOWNX-BHBBQXGTSA-N 0 0 436.493 3.574 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCc1ccc(O)cc1 ZINC000009253481 569516173 /nfs/dbraw/zinc/51/61/73/569516173.db2.gz ICCYZJVCCIWMGC-AQTBWJFISA-N 0 0 446.981 3.996 50 10 IHCARN COC(=O)c1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc([N+](=O)[O-])c1 ZINC000009491545 569540404 /nfs/dbraw/zinc/54/04/04/569540404.db2.gz JTTOAUDUORRCDF-UHFFFAOYSA-N 0 0 436.420 3.829 50 10 IHCARN COc1ccc(N2CCN(C(=O)[C@H](CC(C)C)NC(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000009612769 569552906 /nfs/dbraw/zinc/55/29/06/569552906.db2.gz SEJQPBGEQJPQMK-QFIPXVFZSA-N 0 0 443.975 3.842 50 10 IHCARN COc1ccc(N2CCN(C(=O)[C@@H](CC(C)C)NC(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000009612770 569552933 /nfs/dbraw/zinc/55/29/33/569552933.db2.gz SEJQPBGEQJPQMK-JOCHJYFZSA-N 0 0 443.975 3.842 50 10 IHCARN CCOC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(O)c(OC)c3)=NN12 ZINC000010214240 569579062 /nfs/dbraw/zinc/57/90/62/569579062.db2.gz XZTSNZKBODVVAF-LJQANCHMSA-N 0 0 437.496 3.893 50 10 IHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(C)C)C3=O)c(N3CCCCC3)nc12 ZINC000001259704 132240943 /nfs/dbraw/zinc/24/09/43/132240943.db2.gz RBAVLSBHHLHFIO-SFQUDFHCSA-N 0 0 442.610 3.850 50 10 IHCARN Cc1ccc2nc(N3CCCCC3)c(/C=C3/SC(=S)N(CC(C)C)C3=O)c(=O)n2c1 ZINC000001306767 132241429 /nfs/dbraw/zinc/24/14/29/132241429.db2.gz SYIYTOAUDWAAPY-GZTJUZNOSA-N 0 0 442.610 3.850 50 10 IHCARN Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000008400677 132281459 /nfs/dbraw/zinc/28/14/59/132281459.db2.gz MATWTPZQKPKOEF-DEDYPNTBSA-N 0 0 430.533 3.937 50 10 IHCARN COc1ccc(N2CCN(C(=O)CN3CCC[C@H]3c3nc4ccccc4s3)CC2)cc1 ZINC000009635587 132324175 /nfs/dbraw/zinc/32/41/75/132324175.db2.gz VLISOBUOPIKOTN-NRFANRHFSA-N 0 0 436.581 3.791 50 10 IHCARN CC1(C)OC(=O)C(=CNc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)C(=O)O1 ZINC000035592627 520606071 /nfs/dbraw/zinc/60/60/71/520606071.db2.gz BLVZZHKGWMFTMN-UHFFFAOYSA-N 0 0 432.841 3.702 50 10 IHCARN CCN1C(=O)C(=Cc2ccc(OCc3ccc(C)cc3)c(OC)c2)C(=O)N(CC)C1=S ZINC000000682034 521516186 /nfs/dbraw/zinc/51/61/86/521516186.db2.gz AWGOKPJGBZBJJL-UHFFFAOYSA-N 0 0 438.549 3.962 50 10 IHCARN CN(C)c1ccc(CN(C)C(=O)COC(=O)c2ccc(OCc3cscn3)cc2)cc1 ZINC000021978272 522166772 /nfs/dbraw/zinc/16/67/72/522166772.db2.gz LJUQDWVQDFKEPW-UHFFFAOYSA-N 0 0 439.537 3.604 50 10 IHCARN COc1ccc(-n2c(C)cc(CNS(=O)(=O)c3cccc4nsnc43)c2C)cc1 ZINC000021932786 523314805 /nfs/dbraw/zinc/31/48/05/523314805.db2.gz SIIFDFPBBKMNJD-UHFFFAOYSA-N 0 0 428.539 3.586 50 10 IHCARN CN1CCc2cc([C@@H](CNC(=O)c3cccc(C(F)(F)F)c3)N3CCOCC3)ccc21 ZINC000022733282 523997953 /nfs/dbraw/zinc/99/79/53/523997953.db2.gz PMWTZBLLXZIETD-OAQYLSRUSA-N 0 0 433.474 3.501 50 10 IHCARN COc1ccc(NC(=O)c2ccc3c(c2SCCO)C(=O)c2ccccc2C3=O)cc1 ZINC000012420974 524638681 /nfs/dbraw/zinc/63/86/81/524638681.db2.gz KIAARJGPWMBSIC-UHFFFAOYSA-N 0 0 433.485 3.807 50 10 IHCARN COc1cccc(OCCOc2ccc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)cc2OC)c1 ZINC000020236034 526234343 /nfs/dbraw/zinc/23/43/43/526234343.db2.gz AXVWKUXKAIOVLI-NRNHFWIGSA-N 0 0 449.463 3.612 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1Cl)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12 ZINC000018103096 527128788 /nfs/dbraw/zinc/12/87/88/527128788.db2.gz YBJZLDUSZIIPTM-UFYCRDLUSA-N 0 0 449.890 3.773 50 10 IHCARN Cn1cc(CN2CCN(C3=NC(=O)/C(=C/c4ccc(Cl)cc4Cl)S3)CC2)cn1 ZINC000020606539 527203798 /nfs/dbraw/zinc/20/37/98/527203798.db2.gz CIFPLGYENVODSO-IUXPMGMMSA-N 0 0 436.368 3.515 50 10 IHCARN COc1ccc(N2CCN(C(=O)CSc3c(F)c(F)c(F)c(F)c3F)CC2)cc1 ZINC000009439366 536683111 /nfs/dbraw/zinc/68/31/11/536683111.db2.gz AFLQLVUDIKTNSK-UHFFFAOYSA-N 0 0 432.414 3.832 50 10 IHCARN Cc1cccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cc(Br)ccc2O)c1 ZINC000001187690 555674911 /nfs/dbraw/zinc/67/49/11/555674911.db2.gz DJCQMPYLXSMWFQ-KRWDZBQOSA-N 0 0 432.343 3.895 50 10 IHCARN O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(Nc2ccccc2)C1=O ZINC000001811869 555718173 /nfs/dbraw/zinc/71/81/73/555718173.db2.gz VRSOUBIUZBSLFZ-YPKPFQOOSA-N 0 0 432.324 4.000 50 10 IHCARN CCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(C)cc3)C2=O)SC1=S ZINC000001819757 555718845 /nfs/dbraw/zinc/71/88/45/555718845.db2.gz QBJZKLUFPBSALC-HNENSFHCSA-N 0 0 437.546 3.572 50 10 IHCARN O=C1/C(=C/c2cc3c(cc2Br)OCO3)SC(=S)N1Cc1cccnc1 ZINC000006456777 556088991 /nfs/dbraw/zinc/08/89/91/556088991.db2.gz JPZQQVNGTKNGAW-WCSRMQSCSA-N 0 0 435.324 3.974 50 10 IHCARN O=C(CSc1nnc(-c2cccc3ccccc32)o1)Nc1cc(=O)n(-c2ccccc2)[nH]1 ZINC000008399975 556165687 /nfs/dbraw/zinc/16/56/87/556165687.db2.gz WACIVOUGBXEMEU-UHFFFAOYSA-N 0 0 443.488 3.849 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1 ZINC000008700869 556201152 /nfs/dbraw/zinc/20/11/52/556201152.db2.gz CSODQBPDJVOVMB-ZSOIEALJSA-N 0 0 434.340 3.684 50 10 IHCARN CCCCN1C(=O)/C(=C/c2c(NCCCOCC)nc3ccccn3c2=O)SC1=S ZINC000008858349 556227729 /nfs/dbraw/zinc/22/77/29/556227729.db2.gz JIXXRNQLHMTRKI-PEZBUJJGSA-N 0 0 446.598 3.534 50 10 IHCARN CCC1=NN2C(=NC(=O)/C(=C\c3cccn3CCOc3ccc(C)cc3OC)C2=N)S1 ZINC000013941932 556338991 /nfs/dbraw/zinc/33/89/91/556338991.db2.gz ZTDGUIAJXRYGQT-RVZGYLCTSA-N 0 0 437.525 3.913 50 10 IHCARN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000013943247 556340730 /nfs/dbraw/zinc/34/07/30/556340730.db2.gz CYQDVHLYZJRAGK-PDGQHHTCSA-N 0 0 449.575 3.992 50 10 IHCARN COC(=O)c1cc2ccccc2c(CN(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)c1O ZINC000012990140 556428375 /nfs/dbraw/zinc/42/83/75/556428375.db2.gz PUHHSSVKDSKLIM-INIZCTEOSA-N 0 0 445.562 3.583 50 10 IHCARN Cc1cc(C(=O)CSc2ncccc2Cl)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000011034022 556460629 /nfs/dbraw/zinc/46/06/29/556460629.db2.gz SMFRIFTUHMSBSC-UHFFFAOYSA-N 0 0 435.958 3.765 50 10 IHCARN CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000015659847 556541514 /nfs/dbraw/zinc/54/15/14/556541514.db2.gz ZNTNOINDHSVTCO-WQRHYEAKSA-N 0 0 426.860 3.891 50 10 IHCARN O=C1/C(=C/c2ccc(-c3ccccc3Cl)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000013646603 556543883 /nfs/dbraw/zinc/54/38/83/556543883.db2.gz VRACRGSGKJNZNS-WIWNTQSISA-N 0 0 439.967 3.988 50 10 IHCARN O=C1/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)SC(=S)N1Cc1ccccc1 ZINC000034897390 556586365 /nfs/dbraw/zinc/58/63/65/556586365.db2.gz NENNALKWIMOBFG-UYRXBGFRSA-N 0 0 441.534 3.833 50 10 IHCARN CN(C)c1ccc(CNC(=O)CCCc2nnc(C(=O)Nc3cccc(F)c3)s2)cc1 ZINC000032995451 556610736 /nfs/dbraw/zinc/61/07/36/556610736.db2.gz WNLFPPVPSSAUTH-UHFFFAOYSA-N 0 0 441.532 3.635 50 10 IHCARN COc1ccc(C=CC(=O)Oc2ccc(C=C3SC(=S)NC3=O)cc2OC)cc1 ZINC000013785675 556731729 /nfs/dbraw/zinc/73/17/29/556731729.db2.gz QMCRTGANCFLATF-AWTFBBCTSA-N 0 0 427.503 3.811 50 10 IHCARN N=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000020356272 557010492 /nfs/dbraw/zinc/01/04/92/557010492.db2.gz LPOVZKVVYSXKKB-JXTMRIRHSA-N 0 0 436.453 3.527 50 10 IHCARN COC(=O)c1ccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 ZINC000049003862 557091954 /nfs/dbraw/zinc/09/19/54/557091954.db2.gz JTKLPYLMHIZHRC-UHFFFAOYSA-N 0 0 446.912 3.516 50 10 IHCARN Cc1ccccc1N1CC[NH+](Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000023935336 557126219 /nfs/dbraw/zinc/12/62/19/557126219.db2.gz PXVKMLOLEVTWQE-UHFFFAOYSA-N 0 0 445.563 3.648 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1OC ZINC000013497450 557210469 /nfs/dbraw/zinc/21/04/69/557210469.db2.gz FHUOGXGTFVIQCK-LGMDPLHJSA-N 0 0 443.550 3.719 50 10 IHCARN Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]12 ZINC000101825110 557295715 /nfs/dbraw/zinc/29/57/15/557295715.db2.gz GYDHLGWHEOWFJH-BDTNDASRSA-N 0 0 443.499 3.818 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)ccc1OS(C)(=O)=O ZINC000033441390 557335408 /nfs/dbraw/zinc/33/54/08/557335408.db2.gz XVYRKOLPVAURJT-SXGWCWSVSA-N 0 0 439.511 3.579 50 10 IHCARN COc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1OC ZINC000008667047 562960594 /nfs/dbraw/zinc/96/05/94/562960594.db2.gz JZTRMUSGGNDVBF-VMPJDAQHSA-N 0 0 449.463 3.612 50 10 IHCARN Cc1c2ccc(C)cc2oc1C(=O)N(Cc1ccc(N(C)C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000009424638 562970463 /nfs/dbraw/zinc/97/04/63/562970463.db2.gz BGWCJDAUCXSUOR-FQEVSTJZSA-N 0 0 440.565 3.945 50 10 IHCARN CN(C)c1ccc(CN(C(=O)/C=C/c2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009471615 562971742 /nfs/dbraw/zinc/97/17/42/562971742.db2.gz UJGPSLIWRYIYQV-JTPHSUOKSA-N 0 0 432.973 3.635 50 10 IHCARN CCNc1nc2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)n2c(NCC)n1 ZINC000001072261 568657735 /nfs/dbraw/zinc/65/77/35/568657735.db2.gz CKQQJBYEGWXDJG-UHFFFAOYSA-N 0 0 448.556 3.840 50 10 IHCARN CC1CCN(C(=O)C2=CN(c3ccc(N(C)C)cc3)c3ccccc3S2(=O)=O)CC1 ZINC000044169841 568749131 /nfs/dbraw/zinc/74/91/31/568749131.db2.gz GKJFULPIRYYOPQ-UHFFFAOYSA-N 0 0 425.554 3.778 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000035202365 568834104 /nfs/dbraw/zinc/83/41/04/568834104.db2.gz SRDVKMYRWSPPLH-WQRHYEAKSA-N 0 0 428.535 3.852 50 10 IHCARN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000018228583 568838373 /nfs/dbraw/zinc/83/83/73/568838373.db2.gz PFRSABFPMWBXNL-SMIHKQSGSA-N 0 0 427.504 3.799 50 10 IHCARN Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(N4CCCCC4)cc3C)C2=O)cc1 ZINC000016293047 568875505 /nfs/dbraw/zinc/87/55/05/568875505.db2.gz WPSNKNAAHZFBLL-PXLXIMEGSA-N 0 0 432.524 3.825 50 10 IHCARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000245235059 568913006 /nfs/dbraw/zinc/91/30/06/568913006.db2.gz HJHKXSHNECMLOX-SRCYTUNASA-N 0 0 444.487 3.619 50 10 IHCARN COc1ccc(N2CCN(C(=O)C3(c4ccc(NC(=O)C5CC5)cc4)CCC3)CC2)cc1 ZINC000065029592 569091100 /nfs/dbraw/zinc/09/11/00/569091100.db2.gz WYTVJFAVMKAPIJ-UHFFFAOYSA-N 0 0 433.552 3.814 50 10 IHCARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccs2)N2CCc3ccccc3C2)cc1 ZINC000016915018 569165994 /nfs/dbraw/zinc/16/59/94/569165994.db2.gz HOIGUDWWWKWHBM-QFIPXVFZSA-N 0 0 441.622 3.892 50 10 IHCARN COc1ccc(N2CCN([C@H](CNC(=O)c3ccccc3F)c3cccnc3)CC2)cc1 ZINC000016953885 569167344 /nfs/dbraw/zinc/16/73/44/569167344.db2.gz TYYYQBRWUDJMIJ-XMMPIXPASA-N 0 0 434.515 3.523 50 10 IHCARN CNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCc2ccccc2)C1=O ZINC000002219606 569204345 /nfs/dbraw/zinc/20/43/45/569204345.db2.gz COAMRZQLJGPIRT-VKAVYKQESA-N 0 0 436.562 3.570 50 10 IHCARN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Cl)c1OCc1ccccc1F ZINC000002232216 569210743 /nfs/dbraw/zinc/21/07/43/569210743.db2.gz JXCZLRQJSGHPCP-UHFFFAOYSA-N 0 0 432.835 3.501 50 10 IHCARN CCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000027570068 569273088 /nfs/dbraw/zinc/27/30/88/569273088.db2.gz NPHAKKFLDBPVEO-DHDCSXOGSA-N 0 0 432.354 3.941 50 10 IHCARN CN(C)c1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000002361955 569287632 /nfs/dbraw/zinc/28/76/32/569287632.db2.gz QRSFYZPLTZWYDN-JYNAJPCDSA-N 0 0 432.973 3.635 50 10 IHCARN O=C(c1ccco1)c1coc2ccc([O-])c(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c12 ZINC000225424670 569299908 /nfs/dbraw/zinc/29/99/08/569299908.db2.gz RPYTXNJABMZOIK-CVEARBPZSA-N 0 0 430.460 3.743 50 10 biogenic IHCARN CN(C)c1ccc(/C=C/C(=O)N2CCCN(Cc3cn4cc(Cl)ccc4n3)CC2)cc1 ZINC000078869383 569319610 /nfs/dbraw/zinc/31/96/10/569319610.db2.gz JWGPCKYCFGAEEM-IZZDOVSWSA-N 0 0 437.975 3.801 50 10 IHCARN CCn1c2ccccc2nc1[C@H]1CCCN1CC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000079019989 569322343 /nfs/dbraw/zinc/32/23/43/569322343.db2.gz AGDXEBPSDPJHTC-XMMPIXPASA-N 0 0 447.583 3.551 50 10 IHCARN Cc1cc(C(=O)N2CCC[C@@H]2c2nncn2C)c(C)n1-c1cccc(Br)c1 ZINC000095453607 569368224 /nfs/dbraw/zinc/36/82/24/569368224.db2.gz BNICRWWCAKTNBD-GOSISDBHSA-N 0 0 428.334 3.962 50 10 IHCARN O=C(CN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(Cl)c1 ZINC000027987479 569405284 /nfs/dbraw/zinc/40/52/84/569405284.db2.gz HIVKWYCEOKIXKU-FRKPEAEDSA-N 0 0 432.910 3.909 50 10 IHCARN CCN1C(=O)/C(=C/c2ccccc2OS(=O)(=O)c2ccc(OC)cc2)SC1=S ZINC000003000722 569435180 /nfs/dbraw/zinc/43/51/80/569435180.db2.gz CLRLJBUQMPLBKR-ATVHPVEESA-N 0 0 435.548 3.684 50 10 IHCARN CN1CCc2cc([C@@H](CNC(=O)C3(c4cccs4)CCCC3)N3CCOCC3)ccc21 ZINC000038671980 569466575 /nfs/dbraw/zinc/46/65/75/569466575.db2.gz RLUKMGUOHGDHHZ-JOCHJYFZSA-N 0 0 439.625 3.742 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000008894468 569483644 /nfs/dbraw/zinc/48/36/44/569483644.db2.gz ZJMIHVHEAUGVOC-AREMUKBSSA-N 0 0 443.503 3.815 50 10 IHCARN COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1 ZINC000009075967 569500225 /nfs/dbraw/zinc/50/02/25/569500225.db2.gz LHECFPPHTKQRML-UHFFFAOYSA-N 0 0 446.484 3.606 50 10 IHCARN CCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccccc3O)C2)c1 ZINC000009126918 569505088 /nfs/dbraw/zinc/50/50/88/569505088.db2.gz PVNTZTAUWMKKIC-IBGZPJMESA-N 0 0 439.493 3.738 50 10 IHCARN CCc1cc(=O)[nH]c(-c2cccc(NC(=O)N(Cc3ccccc3O)C[C@H]3CCCO3)c2)n1 ZINC000069535304 569506894 /nfs/dbraw/zinc/50/68/94/569506894.db2.gz TUTWIHLHMXURCW-OAQYLSRUSA-N 0 0 448.523 3.918 50 10 IHCARN COc1cc(Br)c(Br)c(/C=C2/SC(=S)N(C)C2=O)c1O ZINC000009296474 569520469 /nfs/dbraw/zinc/52/04/69/569520469.db2.gz DHKDKGWEEHSXOJ-FPYGCLRLSA-N 0 0 439.150 3.757 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)NCCc1c[nH]c2ccc(F)cc12 ZINC000009348769 569524551 /nfs/dbraw/zinc/52/45/51/569524551.db2.gz ASGLHICMEVUOSI-MFOYZWKCSA-N 0 0 445.566 3.929 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCc1ccc(O)cc1 ZINC000009430245 569533928 /nfs/dbraw/zinc/53/39/28/569533928.db2.gz XNVRMNZDQNMSKN-BOPFTXTBSA-N 0 0 432.954 3.606 50 10 IHCARN CC(C)Nc1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)s1 ZINC000009508523 569542363 /nfs/dbraw/zinc/54/23/63/569542363.db2.gz KCLWDFAQAAEVEO-UHFFFAOYSA-N 0 0 438.534 3.865 50 10 IHCARN COc1ccc(-n2c(C)cc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)c2C)cc1 ZINC000009527511 569544671 /nfs/dbraw/zinc/54/46/71/569544671.db2.gz IIKYQGWDPNIEMM-UHFFFAOYSA-N 0 0 427.526 3.540 50 10 IHCARN Cc1cc(C(=O)CSc2nnnn2C[C@@H]2CCCO2)c(C)n1-c1cccc(Cl)c1 ZINC000009602780 569551711 /nfs/dbraw/zinc/55/17/11/569551711.db2.gz LQPHUXSBTNRYBY-KRWDZBQOSA-N 0 0 431.949 3.888 50 10 IHCARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCCCC2)N2CCc3ccccc32)cc1 ZINC000010188420 569578843 /nfs/dbraw/zinc/57/88/43/569578843.db2.gz QETWLDOERUCFFM-RUZDIDTESA-N 0 0 448.611 3.812 50 10 IHCARN O=C1/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)SC(=S)N1Cc1ccccc1 ZINC000009310316 132313335 /nfs/dbraw/zinc/31/33/35/132313335.db2.gz IFUSIEUDUZJKSI-CPNJWEJPSA-N 0 0 441.534 3.833 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3ccc(C[S@@](=O)c4ccc(C)cc4)o3)CC2)cc1 ZINC000009693860 132326411 /nfs/dbraw/zinc/32/64/11/132326411.db2.gz WPBDBBUYZDSOML-HKBQPEDESA-N 0 0 438.549 3.867 50 10 IHCARN CCCCNC(=O)c1sc2ncnc(N3CCN(c4ccc(OC)cc4)CC3)c2c1C ZINC000010013145 132334019 /nfs/dbraw/zinc/33/40/19/132334019.db2.gz XUUDKMGWVSPKQL-UHFFFAOYSA-N 0 0 439.585 3.865 50 10 IHCARN CCc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ccc(OC)cc5)CC4)c3c2)o1 ZINC000035462276 522718489 /nfs/dbraw/zinc/71/84/89/522718489.db2.gz OSABEIULJPVTSI-UHFFFAOYSA-N 0 0 445.523 3.611 50 10 IHCARN COc1ccc(N2CCN(C(=O)COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000023076667 524410367 /nfs/dbraw/zinc/41/03/67/524410367.db2.gz PRYNSHOEIAHEDR-NYYWCZLTSA-N 0 0 448.441 3.619 50 10 IHCARN COc1ccc(N2CCN(Cc3cccn3-c3nnc(N4CCCCC4)s3)CC2)cc1 ZINC000020576707 524430306 /nfs/dbraw/zinc/43/03/06/524430306.db2.gz DORAZMJQFDOSEO-UHFFFAOYSA-N 0 0 438.601 3.650 50 10 IHCARN Cc1cccc(OCCOc2ccc(Cl)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)c1 ZINC000013894853 524750363 /nfs/dbraw/zinc/75/03/63/524750363.db2.gz VJGUYNXPCCJWHC-UHFFFAOYSA-N 0 0 428.872 3.540 50 10 IHCARN COc1ccc([C@H](CNC(=O)c2cc(C)n(-c3ccccc3)c2C)N2CCOCC2)cc1 ZINC000022444748 525359181 /nfs/dbraw/zinc/35/91/81/525359181.db2.gz RRLRBDBBZKYKMN-VWLOTQADSA-N 0 0 433.552 3.906 50 10 IHCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N21 ZINC000248254062 525511209 /nfs/dbraw/zinc/51/12/09/525511209.db2.gz KCGUUCAKPQAXQF-ACESQOTJSA-N 0 0 444.531 3.696 50 10 IHCARN O=C(CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)N1CCN(c2ccccc2)CC1 ZINC000016771380 526706672 /nfs/dbraw/zinc/70/66/72/526706672.db2.gz XCWPISJQOJOVBF-FPQBULDBSA-N 0 0 449.601 3.793 50 10 IHCARN O=C1/C(=C/c2ccc(SC(F)(F)F)cc2)SC(=S)N1CCN1CCOCC1 ZINC000012799234 526941458 /nfs/dbraw/zinc/94/14/58/526941458.db2.gz DAQLWJVDYFRIRF-KAMYIIQDSA-N 0 0 434.530 3.832 50 10 IHCARN CC(C)CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCC(C)CC2)SC1=S ZINC000001464535 535064553 /nfs/dbraw/zinc/06/45/53/535064553.db2.gz QJEKGKNKZHOAOL-ATVHPVEESA-N 0 0 442.610 3.788 50 10 IHCARN CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000009427352 535425972 /nfs/dbraw/zinc/42/59/72/535425972.db2.gz SPBHEXMNDBGNAL-PCEHLNCXSA-N 0 0 442.610 3.706 50 10 IHCARN CN1CCCc2cc([C@H](CNC(=O)c3cccc(C(F)(F)F)c3)N3CCOCC3)ccc21 ZINC000013008285 536397792 /nfs/dbraw/zinc/39/77/92/536397792.db2.gz HOACCTUGFVYLBM-QFIPXVFZSA-N 0 0 447.501 3.891 50 10 IHCARN COC(=O)CN1C(=O)S/C(=C\c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)C1=O ZINC000001018600 555603127 /nfs/dbraw/zinc/60/31/27/555603127.db2.gz UZFRSZZDVZMGBK-CAOOACKPSA-N 0 0 434.901 3.965 50 10 IHCARN COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000001183939 555673024 /nfs/dbraw/zinc/67/30/24/555673024.db2.gz MBMQGJRPBVKXOG-UHFFFAOYSA-N 0 0 430.913 3.526 50 10 IHCARN Cc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000001237742 555687078 /nfs/dbraw/zinc/68/70/78/555687078.db2.gz FMJKZNWJFBQUIZ-WQRHYEAKSA-N 0 0 426.519 3.954 50 10 IHCARN O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000004426218 555994297 /nfs/dbraw/zinc/99/42/97/555994297.db2.gz VRACRGSGKJNZNS-UJFYRASASA-N 0 0 439.967 3.988 50 10 IHCARN CN1C(=O)C(=Cc2cccc(OCCOc3ccc(C(C)(C)C)cc3)c2)C(=O)N(C)C1=O ZINC000013942040 556338960 /nfs/dbraw/zinc/33/89/60/556338960.db2.gz ODQPGSJYOATTKQ-UHFFFAOYSA-N 0 0 436.508 3.876 50 10 IHCARN COc1ccccc1OCCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1OC ZINC000013942947 556340412 /nfs/dbraw/zinc/34/04/12/556340412.db2.gz UJDBHGKEARFKCL-CPNJWEJPSA-N 0 0 431.535 3.993 50 10 IHCARN COC(=O)c1cc2ccccc2c(CN(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)c1O ZINC000012990136 556428280 /nfs/dbraw/zinc/42/82/80/556428280.db2.gz PUHHSSVKDSKLIM-MRXNPFEDSA-N 0 0 445.562 3.583 50 10 IHCARN COc1ccc2ccc(O)c(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)c2c1 ZINC000013059089 556450120 /nfs/dbraw/zinc/45/01/20/556450120.db2.gz OHQQRFQKKNSGQY-UHFFFAOYSA-N 0 0 440.565 3.677 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)NCCc1ccc(O)cc1 ZINC000013575092 556525092 /nfs/dbraw/zinc/52/50/92/556525092.db2.gz FUFPYWNQPMMGDD-RGEXLXHISA-N 0 0 444.553 3.872 50 10 IHCARN N=C1/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)N=C2SC(c3ccco3)=NN21 ZINC000032964274 556587076 /nfs/dbraw/zinc/58/70/76/556587076.db2.gz MWSXMBRCHGGKDC-JXTMRIRHSA-N 0 0 432.421 3.646 50 10 IHCARN COc1ccc(CC2=NN3C(=NC(=O)/C(=C/c4ccc(N(C)C)cc4)C3=N)S2)cc1OC ZINC000033776420 556632251 /nfs/dbraw/zinc/63/22/51/556632251.db2.gz SNIBGTZERQDPNU-UVYYMYQDSA-N 0 0 449.536 3.632 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12 ZINC000017994921 556681120 /nfs/dbraw/zinc/68/11/20/556681120.db2.gz CEOFLJUWINRSDL-ACRUOGEOSA-N 0 0 429.472 3.510 50 10 IHCARN Cn1ccnc1C(=O)c1ccc(NC(=O)N(Cc2ccccc2O)C[C@H]2CCCO2)cc1 ZINC000058108139 556758724 /nfs/dbraw/zinc/75/87/24/556758724.db2.gz QIBPPADZBHHDIE-HXUWFJFHSA-N 0 0 434.496 3.570 50 10 IHCARN COc1ccc(N2CCN(Cc3nc(-c4ccc(N5CCC[C@H](C)C5)nc4)no3)CC2)cc1 ZINC000049409663 557104607 /nfs/dbraw/zinc/10/46/07/557104607.db2.gz CSZAXZDVTAGQMM-IBGZPJMESA-N 0 0 448.571 3.699 50 10 IHCARN CCOc1cc(C=C2SC(Nc3ccccc3C)=NC2=O)ccc1OCC(=O)N(C)C ZINC000097990659 557186685 /nfs/dbraw/zinc/18/66/85/557186685.db2.gz WHJCJRXPVLTXOB-DEDYPNTBSA-N 0 0 439.537 3.943 50 10 IHCARN CC(=O)c1ccc(-c2ccc(C=C3SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)o2)cc1 ZINC000027017888 557254326 /nfs/dbraw/zinc/25/43/26/557254326.db2.gz XBNNJHIIVOUCRE-YQYFLZKSSA-N 0 0 447.559 3.538 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@H]1C(=O)N(c3cccc(F)c3)C(=O)[C@H]12 ZINC000100418887 557260112 /nfs/dbraw/zinc/26/01/12/557260112.db2.gz ROOZMGFMZVXKTF-PCCBWWKXSA-N 0 0 441.414 3.521 50 10 IHCARN COc1ccc(N2CCN(C(=O)CN(Cc3c(F)cccc3Cl)C3CC3)CC2)cc1 ZINC000027370369 557261318 /nfs/dbraw/zinc/26/13/18/557261318.db2.gz ALONTSXUDCMIDM-UHFFFAOYSA-N 0 0 431.939 3.801 50 10 IHCARN CCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccccc3OC)C2=O)cc1 ZINC000027530526 557263653 /nfs/dbraw/zinc/26/36/53/557263653.db2.gz VGROCDQUJFMGGA-LDADJPATSA-N 0 0 428.535 3.934 50 10 IHCARN O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1ccc2c(c1)OCO2 ZINC000027530572 557263790 /nfs/dbraw/zinc/26/37/90/557263790.db2.gz NHKCQLDGAMRPSJ-RQZCQDPDSA-N 0 0 430.482 3.784 50 10 IHCARN COc1ccc(N2CCN([C@H](CNC(=O)Oc3ccccc3)c3cccnc3)CC2)cc1 ZINC000056896171 563142699 /nfs/dbraw/zinc/14/26/99/563142699.db2.gz FMGUMOWXLPMYCP-XMMPIXPASA-N 0 0 432.524 3.742 50 10 IHCARN CC(C)CN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCC(C)CC2)SC1=S ZINC000001464534 568820035 /nfs/dbraw/zinc/82/00/35/568820035.db2.gz QJEKGKNKZHOAOL-SFQUDFHCSA-N 0 0 442.610 3.788 50 10 IHCARN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000097743290 568828062 /nfs/dbraw/zinc/82/80/62/568828062.db2.gz PFRSABFPMWBXNL-VXNXHJTFSA-N 0 0 427.504 3.799 50 10 IHCARN Cc1cc(C(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c(C)n1-c1ccccn1 ZINC000053517374 568876616 /nfs/dbraw/zinc/87/66/16/568876616.db2.gz BYGQLEKLCWDUDZ-UHFFFAOYSA-N 0 0 429.524 3.652 50 10 IHCARN COc1ccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(F)cc32)cc1Cl ZINC000065096289 569104068 /nfs/dbraw/zinc/10/40/68/569104068.db2.gz SZIAYPAPQKYXLF-UHFFFAOYSA-N 0 0 436.892 3.877 50 10 IHCARN O=C(CSc1nccnc1Oc1ccccc1)NCc1ccc(N2CCOCC2)cc1 ZINC000065111109 569106339 /nfs/dbraw/zinc/10/63/39/569106339.db2.gz UBOZSLRNSICLLB-UHFFFAOYSA-N 0 0 436.537 3.514 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N(CCO)c1ccccc1 ZINC000002309348 569272143 /nfs/dbraw/zinc/27/21/43/569272143.db2.gz UTENHOIGZLYNHW-JXAWBTAJSA-N 0 0 446.981 3.957 50 10 IHCARN CCN1C(=O)/C(=C/c2c(Oc3ccccc3OC)nc3ccccn3c2=O)SC1=S ZINC000002418219 569301630 /nfs/dbraw/zinc/30/16/30/569301630.db2.gz XANHYRATBQVAMF-VBKFSLOCSA-N 0 0 439.518 3.717 50 10 IHCARN COc1ccc(-c2ccc(/C=C3/C(=N)N4C(SC)=NSC4=NC3=O)o2)c([N+](=O)[O-])c1 ZINC000020238921 569357616 /nfs/dbraw/zinc/35/76/16/569357616.db2.gz CHBMXTOFMPXOMU-AQINLTQESA-N 0 0 443.466 3.803 50 10 IHCARN C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000008779819 569475578 /nfs/dbraw/zinc/47/55/78/569475578.db2.gz PUEYXWHTVVVONK-MRXNPFEDSA-N 0 0 440.613 3.785 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC ZINC000008819358 569477081 /nfs/dbraw/zinc/47/70/81/569477081.db2.gz CYGHEIQIQMKXMT-WQRHYEAKSA-N 0 0 428.535 3.852 50 10 IHCARN COc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1OC ZINC000009010044 569496425 /nfs/dbraw/zinc/49/64/25/569496425.db2.gz BRTXBVNZXIWBPL-UHFFFAOYSA-N 0 0 446.484 3.606 50 10 IHCARN O=C1/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCO4)SC(=S)N1CCc1ccccc1 ZINC000009049749 569498530 /nfs/dbraw/zinc/49/85/30/569498530.db2.gz SNLMGLQZBGPONQ-VXLYETTFSA-N 0 0 436.514 3.701 50 10 IHCARN CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OC(C)=O ZINC000009187005 569510235 /nfs/dbraw/zinc/51/02/35/569510235.db2.gz PPWNIKZDYJZSHA-LDADJPATSA-N 0 0 442.518 3.557 50 10 IHCARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccc(O)cc4)SC3=NC2=O)c(C)n1C[C@H]1CCCO1 ZINC000009267054 569517488 /nfs/dbraw/zinc/51/74/88/569517488.db2.gz AVMWBRZDMDNCDT-NZFGJBMBSA-N 0 0 449.536 3.657 50 10 IHCARN C[C@H](C(=O)N1CCCC[C@@H]1CCO)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000009348075 569524398 /nfs/dbraw/zinc/52/43/98/569524398.db2.gz XJGTUTNVJKYEDJ-RYGPPXAVSA-N 0 0 430.595 3.596 50 10 IHCARN CCOc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3cc(C)ccc3O)C[C@@H]21 ZINC000010214530 569579164 /nfs/dbraw/zinc/57/91/64/569579164.db2.gz JUTZUZWCDHOCRU-NRFANRHFSA-N 0 0 435.524 3.981 50 10 IHCARN Cc1ccc2nc(N3CCCCC3)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000001819908 132247019 /nfs/dbraw/zinc/24/70/19/132247019.db2.gz GAMSAPBOFWOSAO-LFIBNONCSA-N 0 0 428.583 3.603 50 10 IHCARN COc1ccc(N2CCN(C(=O)COC(=O)c3cc4c(s3)CCCCC4)CC2)cc1 ZINC000003555634 132265973 /nfs/dbraw/zinc/26/59/73/132265973.db2.gz FCVCWJDRQNKDNK-UHFFFAOYSA-N 0 0 428.554 3.531 50 10 IHCARN O=C(CSc1nc(-c2ccc(O)c(O)c2)cs1)N1CCN(c2ccccc2)CC1 ZINC000008845938 132295895 /nfs/dbraw/zinc/29/58/95/132295895.db2.gz ZKVLPMPQLDMFTK-UHFFFAOYSA-N 0 0 427.551 3.662 50 10 IHCARN COc1cccc(Nc2cc(N3CCN(C)CC3)c(N)c3c2C(=O)c2ccccc2C3=O)c1 ZINC000008995698 132300160 /nfs/dbraw/zinc/30/01/60/132300160.db2.gz QIFNWICPEJHFBM-UHFFFAOYSA-N 0 0 442.519 3.548 50 10 IHCARN CCc1ccc(OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c(Br)c1 ZINC000009721025 132327652 /nfs/dbraw/zinc/32/76/52/132327652.db2.gz RCBFARRXHYAGLY-UHFFFAOYSA-N 0 0 433.346 3.748 50 10 IHCARN CCOCCCN1C(=O)/C(=C\c2cc3ccccc3nc2N2CCOCC2)SC1=S ZINC000012946477 132340980 /nfs/dbraw/zinc/34/09/80/132340980.db2.gz OQZLEGFRXPMTDL-XDJHFCHBSA-N 0 0 443.594 3.699 50 10 IHCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccccc4Cl)o3)C(=N)N21 ZINC000020206529 521631072 /nfs/dbraw/zinc/63/10/72/521631072.db2.gz USUGHFPRYMNRGP-HBDSZSESSA-N 0 0 448.913 3.611 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(c3ccccc3F)C2=O)ccc1OS(C)(=O)=O ZINC000016193104 521977458 /nfs/dbraw/zinc/97/74/58/521977458.db2.gz JISDSQSYCDRDSM-YBEGLDIGSA-N 0 0 439.511 3.579 50 10 IHCARN CN(C)c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000015134383 522203323 /nfs/dbraw/zinc/20/33/23/522203323.db2.gz HXMURLZIGUKREA-UHFFFAOYSA-N 0 0 435.977 3.511 50 10 IHCARN COc1ccc(/C=C2\SC(N3CCN(Cc4ccc(F)cc4)CC3)=NC2=O)c(OC)c1 ZINC000020607152 523429347 /nfs/dbraw/zinc/42/93/47/523429347.db2.gz WSUZIJJFZSMXID-BKUYFWCQSA-N 0 0 441.528 3.631 50 10 IHCARN CN1CCc2cc([C@H](CNC(=O)c3cccc(C(F)(F)F)c3)N3CCOCC3)ccc21 ZINC000022733285 523999277 /nfs/dbraw/zinc/99/92/77/523999277.db2.gz PMWTZBLLXZIETD-NRFANRHFSA-N 0 0 433.474 3.501 50 10 IHCARN COc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3ccc(F)cc3)C4)CC2)cc1 ZINC000021640166 524438180 /nfs/dbraw/zinc/43/81/80/524438180.db2.gz PRMQLVVPOCMKPM-UHFFFAOYSA-N 0 0 433.531 3.509 50 10 IHCARN COc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3cccc(F)c3)C4)CC2)cc1 ZINC000021640115 524439188 /nfs/dbraw/zinc/43/91/88/524439188.db2.gz PNKQBHMMQAIIFZ-UHFFFAOYSA-N 0 0 433.531 3.509 50 10 IHCARN Cc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(C)C(=O)c2cccc(F)c2)cc1 ZINC000035960343 525795520 /nfs/dbraw/zinc/79/55/20/525795520.db2.gz ZFFOKBMIFZGXOR-QHCPKHFHSA-N 0 0 432.499 3.923 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000012608374 526205054 /nfs/dbraw/zinc/20/50/54/526205054.db2.gz CPRIFWBWDCGBJK-UHFFFAOYSA-N 0 0 446.887 3.914 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)NCCc1c[nH]c2ccccc12 ZINC000033582121 526705782 /nfs/dbraw/zinc/70/57/82/526705782.db2.gz ZTEMUVMWVFHHPH-ODLFYWEKSA-N 0 0 439.537 3.867 50 10 IHCARN O=c1c(Cl)c(NCc2ccc(N3CCC(O)CC3)c(F)c2)cnn1-c1ccccc1 ZINC000065476593 527452443 /nfs/dbraw/zinc/45/24/43/527452443.db2.gz LLKUNHZCHMEGNR-UHFFFAOYSA-N 0 0 428.895 3.598 50 10 IHCARN CN1CCCc2cc([C@@H](CNC(=O)c3cccc(C(F)(F)F)c3)N3CCOCC3)ccc21 ZINC000013008281 536397597 /nfs/dbraw/zinc/39/75/97/536397597.db2.gz HOACCTUGFVYLBM-JOCHJYFZSA-N 0 0 447.501 3.891 50 10 IHCARN COc1ccc(N2CCN(C(=O)Cn3c4ccccc4nc3-c3cscn3)CC2)cc1 ZINC000009642804 536685230 /nfs/dbraw/zinc/68/52/30/536685230.db2.gz IHUYGENUJMTQNZ-UHFFFAOYSA-N 0 0 433.537 3.517 50 10 IHCARN O=C1NC(=S)NC(=O)C1=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000000693794 555542374 /nfs/dbraw/zinc/54/23/74/555542374.db2.gz TVGXVVBFASNKNW-UHFFFAOYSA-N 0 0 443.731 3.761 50 10 IHCARN COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(N(C)C)cc1 ZINC000000867171 555574256 /nfs/dbraw/zinc/57/42/56/555574256.db2.gz LLVVXLGBMWAPOM-IBGZPJMESA-N 0 0 430.961 3.846 50 10 IHCARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(N(C)C)c(Br)c2)C1=O ZINC000000981155 555593341 /nfs/dbraw/zinc/59/33/41/555593341.db2.gz PBHGTRGHOYQHND-AHEVQNHNSA-N 0 0 427.320 3.503 50 10 IHCARN COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccccc1Cl ZINC000001407303 555693718 /nfs/dbraw/zinc/69/37/18/555693718.db2.gz LNBWFMCMPIJMGV-UHFFFAOYSA-N 0 0 430.913 3.526 50 10 IHCARN CN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(Cl)cc3)C2=O)SC1=S ZINC000001899881 555723552 /nfs/dbraw/zinc/72/35/52/555723552.db2.gz UEJMOOHCKKNKLO-MSUUIHNZSA-N 0 0 443.937 3.527 50 10 IHCARN CCN1C(=O)/C(=C2\c3cc(OC(C)=O)cc4c3N(C2=O)C(C)(C)C=C4C)SC1=S ZINC000002388192 555774920 /nfs/dbraw/zinc/77/49/20/555774920.db2.gz UFSBPFYLPJFULA-ICFOKQHNSA-N 0 0 428.535 3.745 50 10 aggregator IHCARN O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(c2cccc(O)c2)C1=O ZINC000002451227 555781789 /nfs/dbraw/zinc/78/17/89/555781789.db2.gz DDZGUUDEFJSSAA-YPKPFQOOSA-N 0 0 433.308 3.883 50 10 IHCARN CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2cccs2)[C@H](c2ccccc2O)C1 ZINC000009060532 556244020 /nfs/dbraw/zinc/24/40/20/556244020.db2.gz YKDXXBFHCNNCMC-SFHVURJKSA-N 0 0 441.534 3.817 50 10 IHCARN CCOc1cc(C=C2C(=O)NC(=S)N(C)C2=O)ccc1OCc1ccccc1Cl ZINC000009311645 556280014 /nfs/dbraw/zinc/28/00/14/556280014.db2.gz WBPOVCBKHUNFIL-XNTDXEJSSA-N 0 0 430.913 3.574 50 10 IHCARN COc1cccc(OCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2OC)c1 ZINC000013895467 556328870 /nfs/dbraw/zinc/32/88/70/556328870.db2.gz WQDUAHNRLAPAOD-XDHOZWIPSA-N 0 0 431.535 3.993 50 10 IHCARN O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N1CCCC[C@H]1CCO ZINC000013572674 556523296 /nfs/dbraw/zinc/52/32/96/556523296.db2.gz HQXFMWPUCXBHIH-JGFFECLZSA-N 0 0 430.595 3.598 50 10 IHCARN O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N1CCCC[C@@H]1CCO ZINC000013572677 556523341 /nfs/dbraw/zinc/52/33/41/556523341.db2.gz HQXFMWPUCXBHIH-MQAFWTGPSA-N 0 0 430.595 3.598 50 10 IHCARN COc1ccc(OC)c(N2CC(=O)N(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)C2=O)c1 ZINC000015412575 556525449 /nfs/dbraw/zinc/52/54/49/556525449.db2.gz HXHWDPPGYKWBBI-RUZDIDTESA-N 0 0 445.519 3.891 50 10 IHCARN Cc1cc([N+](=O)[O-])ccc1-n1cccc1/C=C1\C(=N)N2N=C(C(F)(F)F)SC2=NC1=O ZINC000032964492 556587273 /nfs/dbraw/zinc/58/72/73/556587273.db2.gz AISWFHSGACZQLE-UGENQOIYSA-N 0 0 448.386 3.875 50 10 IHCARN Cc1cc(C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000016278024 556596474 /nfs/dbraw/zinc/59/64/74/556596474.db2.gz OYTSNAOQLHHSGI-UHFFFAOYSA-N 0 0 435.411 3.662 50 10 IHCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCCC2)SC1=S ZINC000016713635 556630618 /nfs/dbraw/zinc/63/06/18/556630618.db2.gz MQMOGLZTGIZTDG-IZCBMXNHSA-N 0 0 428.583 3.603 50 10 IHCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(C)c(Br)cc3C)CC2)cc1 ZINC000048044497 556696627 /nfs/dbraw/zinc/69/66/27/556696627.db2.gz RDYTXUHSETXOHO-UHFFFAOYSA-N 0 0 439.375 3.585 50 10 IHCARN Cc1cc(C(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)c(C)n1-c1ccccc1 ZINC000002662176 556803146 /nfs/dbraw/zinc/80/31/46/556803146.db2.gz NVZPWGIZQNWERP-UHFFFAOYSA-N 0 0 444.487 3.896 50 10 IHCARN COc1ccc(N2CCN(c3nccnc3SCC(=O)Nc3cccc(C)c3)CC2)cc1 ZINC000033292902 557076041 /nfs/dbraw/zinc/07/60/41/557076041.db2.gz BMWKLAYVGMTGGB-UHFFFAOYSA-N 0 0 449.580 3.851 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3cnn4c3nccc4-c3ccccc3F)CC2)cc1 ZINC000049002983 557090754 /nfs/dbraw/zinc/09/07/54/557090754.db2.gz SRFFVGOYSIEUKP-UHFFFAOYSA-N 0 0 431.471 3.506 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccn1 ZINC000006457114 557156257 /nfs/dbraw/zinc/15/62/57/557156257.db2.gz XAIZQKVRRGJCGE-LCYFTJDESA-N 0 0 434.340 3.684 50 10 IHCARN Cc1noc(C)c1CN1CCN(Cc2c3c(C(=O)c4ccco4)coc3ccc2O)CC1 ZINC000218570911 557208016 /nfs/dbraw/zinc/20/80/16/557208016.db2.gz IFSNSHFQWGMILH-UHFFFAOYSA-N 0 0 435.480 3.885 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]12 ZINC000169680750 557209972 /nfs/dbraw/zinc/20/99/72/557209972.db2.gz HBEGEVRYDQYKLS-HBMCJLEFSA-N 0 0 441.414 3.521 50 10 IHCARN CCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000027530539 557263803 /nfs/dbraw/zinc/26/38/03/557263803.db2.gz YMIUQQRJQSNOEW-GIJQJNRQSA-N 0 0 442.518 3.654 50 10 IHCARN COc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000032955253 557271870 /nfs/dbraw/zinc/27/18/70/557271870.db2.gz FMVJIJASQCLSJR-OAQYLSRUSA-N 0 0 427.932 3.917 50 10 biogenic IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]12 ZINC000101484849 557293285 /nfs/dbraw/zinc/29/32/85/557293285.db2.gz HBEGEVRYDQYKLS-PWRODBHTSA-N 0 0 441.414 3.521 50 10 IHCARN COc1cccc([C@@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2ccccc2)c1O ZINC000102729699 557370755 /nfs/dbraw/zinc/37/07/55/557370755.db2.gz TWGRPKZELCYRLM-MQSCRBSSSA-N 0 0 430.460 3.760 50 10 IHCARN Cc1c2ccccc2oc1C(=O)N(Cc1ccc(N(C)C)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000008590135 562951489 /nfs/dbraw/zinc/95/14/89/562951489.db2.gz XGKHWNHDOBYYPE-LJQANCHMSA-N 0 0 426.538 3.637 50 10 IHCARN COc1cccc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1 ZINC000001103809 568660385 /nfs/dbraw/zinc/66/03/85/568660385.db2.gz DLPUMJDRVBWIRT-AQTBWJFISA-N 0 0 437.546 3.899 50 10 IHCARN COc1cccc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)c1 ZINC000001237750 568774354 /nfs/dbraw/zinc/77/43/54/568774354.db2.gz QAQDHXALZRBWSU-ZDLGFXPLSA-N 0 0 442.518 3.654 50 10 IHCARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(OC)cc3)C2=O)cc1 ZINC000001237655 568774372 /nfs/dbraw/zinc/77/43/72/568774372.db2.gz PHPAUHDGHBKMGO-AQTBWJFISA-N 0 0 428.535 3.934 50 10 IHCARN O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 ZINC000001406565 568787134 /nfs/dbraw/zinc/78/71/34/568787134.db2.gz INTHAYQKTAXHBW-UHFFFAOYSA-N 0 0 425.268 3.626 50 10 IHCARN COc1ccc2c(c1)C=C[C@H]1[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H](C(=O)C(C)(C)C)N21 ZINC000015996371 568862052 /nfs/dbraw/zinc/86/20/52/568862052.db2.gz KCGUUCAKPQAXQF-CWBXHPNXSA-N 0 0 444.531 3.696 50 10 IHCARN CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=N/N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000100758685 568936585 /nfs/dbraw/zinc/93/65/85/568936585.db2.gz OZLMLADODAJPFY-KAPAPQLMSA-N 0 0 435.484 3.633 50 10 IHCARN Cc1cc(C(=O)COC(=O)c2ccc(CN3CCOCC3)cc2)c(C)n1-c1ccccc1 ZINC000089579992 568938725 /nfs/dbraw/zinc/93/87/25/568938725.db2.gz MABPMQOMJFKECY-UHFFFAOYSA-N 0 0 432.520 3.966 50 10 IHCARN CN(C)c1ccc(/C=c2/sc3nc([C@H]4[C@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)cc1 ZINC000027024319 568939294 /nfs/dbraw/zinc/93/92/94/568939294.db2.gz ONAVNDPXHCQBMD-RZKBWPFVSA-N 0 0 435.380 3.823 50 10 IHCARN COC(=O)C1=CN(c2ccc(Br)c(C)c2)c2cc(F)ccc2S1(=O)=O ZINC000064979213 569078189 /nfs/dbraw/zinc/07/81/89/569078189.db2.gz GYXBBLWHKBAAKH-UHFFFAOYSA-N 0 0 426.263 3.836 50 10 IHCARN CN(Cc1ccc(N2CCCC2)cc1)C(=O)[C@@H]1CCCN(c2cnc3nccnc3c2)C1 ZINC000065227151 569118049 /nfs/dbraw/zinc/11/80/49/569118049.db2.gz BGHYXRDOWOAQOH-HXUWFJFHSA-N 0 0 430.556 3.500 50 10 IHCARN Cc1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3O)[nH]c3ccccc34)CC2)cc1 ZINC000013165388 569125781 /nfs/dbraw/zinc/12/57/81/569125781.db2.gz QKHGGOWFGBZOML-UHFFFAOYSA-N 0 0 435.549 3.842 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3cn4ccnc(-c5ccc(C)cc5)c4n3)CC2)cc1 ZINC000065274590 569128323 /nfs/dbraw/zinc/12/83/23/569128323.db2.gz WENLJIJWRDYLBS-UHFFFAOYSA-N 0 0 427.508 3.676 50 10 IHCARN Cc1ccc(C)n1-c1ccc(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)cc1 ZINC000014847405 569182700 /nfs/dbraw/zinc/18/27/00/569182700.db2.gz UFMZADMFOWFMHE-UHFFFAOYSA-N 0 0 430.552 3.927 50 10 IHCARN CN1C(=O)C(=Cc2cn(CCOc3ccc(Cl)cc3)c3ccccc23)C(=O)N(C)C1=O ZINC000002222657 569204715 /nfs/dbraw/zinc/20/47/15/569204715.db2.gz IQCOLGYISKIIRC-UHFFFAOYSA-N 0 0 437.883 3.808 50 10 IHCARN COc1ccc(-c2nsc3c2NC(=O)C[C@H]3c2cc(OC)c(O)c(O)c2OC)cc1 ZINC000066088619 569205672 /nfs/dbraw/zinc/20/56/72/569205672.db2.gz CIBOJYQAQQYYAU-ZDUSSCGKSA-N 0 0 428.466 3.721 50 10 IHCARN COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N=C4SN=C(SC)N4C3=N)o2)cc1 ZINC000020114554 569334859 /nfs/dbraw/zinc/33/48/59/569334859.db2.gz NDJFOMDCLAWURW-HJDDMPKESA-N 0 0 426.479 3.673 50 10 IHCARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)NC4CC4)[C@@H]3C2)cc1 ZINC000096457011 569400769 /nfs/dbraw/zinc/40/07/69/569400769.db2.gz XPCJTMLFAXPWMR-UNMCSNQZSA-N 0 0 445.485 3.860 50 10 IHCARN Cc1cc(C)c2c(N)c(C(=O)OCC(=O)N(C)Cc3ccc(OC(F)F)cc3)sc2n1 ZINC000058209519 569450422 /nfs/dbraw/zinc/45/04/22/569450422.db2.gz XJMSNGTYSYHVBL-UHFFFAOYSA-N 0 0 449.479 3.912 50 10 IHCARN CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C\c3ccccc3)SC2=S)cc1 ZINC000008432923 569464248 /nfs/dbraw/zinc/46/42/48/569464248.db2.gz LYZLYEMYBFHYLO-SFQUDFHCSA-N 0 0 426.519 3.703 50 10 IHCARN CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000008819112 569477085 /nfs/dbraw/zinc/47/70/85/569477085.db2.gz CZUNGPWWZAFEMV-BOPFTXTBSA-N 0 0 443.506 3.833 50 10 IHCARN Cc1cc(C(=O)[C@H](C)OC(=O)c2ccc(=O)[nH]c2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000040119066 569489338 /nfs/dbraw/zinc/48/93/38/569489338.db2.gz LNKQTOSNIGQAEP-AWEZNQCLSA-N 0 0 430.407 3.812 50 10 IHCARN Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009245401 569515328 /nfs/dbraw/zinc/51/53/28/569515328.db2.gz GOWKSKLSOLLTMX-UHFFFAOYSA-N 0 0 447.520 3.988 50 10 IHCARN N=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC(c3cccnc3)=NN21 ZINC000009312409 569521833 /nfs/dbraw/zinc/52/18/33/569521833.db2.gz GUSHGKLVESQADV-OXMFYWCOSA-N 0 0 444.432 3.917 50 10 IHCARN O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc2nccnc2c1 ZINC000009420735 569532703 /nfs/dbraw/zinc/53/27/03/569532703.db2.gz LBIZIPWRQVAYET-LFIBNONCSA-N 0 0 426.548 3.921 50 10 IHCARN Cc1ccccc1N1C(=O)C(=CNN2CCCCC2)C(=O)N(c2ccccc2C)C1=S ZINC000001251962 132240899 /nfs/dbraw/zinc/24/08/99/132240899.db2.gz GFNYTEBPQJKKIV-UHFFFAOYSA-N 0 0 434.565 3.843 50 10 IHCARN COc1ccc(N2CCN(C(=O)CSc3n[nH]c(-c4ccccc4Cl)n3)CC2)cc1 ZINC000008617255 132288861 /nfs/dbraw/zinc/28/88/61/132288861.db2.gz JIZASMCDWCAGBB-UHFFFAOYSA-N 0 0 443.960 3.575 50 10 IHCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1CC(=O)N(c2cccc3ccccc32)C1 ZINC000009322968 132313735 /nfs/dbraw/zinc/31/37/35/132313735.db2.gz DTGLVAFRYIJZFR-QFIPXVFZSA-N 0 0 443.547 3.688 50 10 IHCARN O=C1c2ccccc2-c2onc3c2c1c(NCCO)cc3N1CCN(c2ccccc2)CC1 ZINC000009612278 132323446 /nfs/dbraw/zinc/32/34/46/132323446.db2.gz UFCDOXRODKMLSF-UHFFFAOYSA-N 0 0 440.503 3.770 50 10 IHCARN CN(C)c1cc(N2CCN(C(=O)c3ccco3)CC2)c2c3c1noc3-c1ccccc1C2=O ZINC000009642260 132324514 /nfs/dbraw/zinc/32/45/14/132324514.db2.gz SLOARRYJJUOXST-UHFFFAOYSA-N 0 0 442.475 3.661 50 10 IHCARN CCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccccc2)C1=O ZINC000033343845 520189995 /nfs/dbraw/zinc/18/99/95/520189995.db2.gz JJFOIHVGXLZRKL-GHRIWEEISA-N 0 0 436.562 3.918 50 10 IHCARN CCOC(=O)C1=C(C)SC(c2c(-c3cccc(Cl)c3)[nH]c3[nH]c(=O)[nH]c(=O)c32)C1=O ZINC000012413803 521404434 /nfs/dbraw/zinc/40/44/34/521404434.db2.gz OOOQIMZJFGOCEY-UHFFFAOYSA-N 0 0 445.884 3.784 50 10 IHCARN COc1ccc(CCN2C(=O)/C(=C\c3ccc(O)c(OC)c3)SC2=S)cc1OC ZINC000012371296 523943637 /nfs/dbraw/zinc/94/36/37/523943637.db2.gz HAIPLSYQUCSYOS-XDHOZWIPSA-N 0 0 431.535 3.862 50 10 IHCARN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@@H](C(=O)NCCC(C)C)[C@H]3C2)cc1 ZINC000035911091 524439533 /nfs/dbraw/zinc/43/95/33/524439533.db2.gz ZHYLKMQGKGTYQQ-ILBGXUMGSA-N 0 0 437.584 3.734 50 10 IHCARN COc1ccc(OCCOc2ccc(/C=C3\C(=N)N4N=C(C)SC4=NC3=O)cc2)cc1 ZINC000012416844 524963632 /nfs/dbraw/zinc/96/36/32/524963632.db2.gz OUGCIZVEESVWCN-YXPLXFIXSA-N 0 0 436.493 3.792 50 10 IHCARN COc1ccc(SCC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1 ZINC000021116805 525103729 /nfs/dbraw/zinc/10/37/29/525103729.db2.gz FDCVESLLAZOFDF-UHFFFAOYSA-N 0 0 430.551 3.725 50 10 IHCARN O=S(=O)(c1cccc2nsnc21)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000019079664 527286070 /nfs/dbraw/zinc/28/60/70/527286070.db2.gz HFHKLDFZTUXKPH-UHFFFAOYSA-N 0 0 445.547 3.920 50 10 IHCARN COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4cccc(Cl)c4)CC3)CC2)cc1 ZINC000000783959 536677391 /nfs/dbraw/zinc/67/73/91/536677391.db2.gz GXXYFMHDIGXROD-UHFFFAOYSA-N 0 0 441.959 3.550 50 10 IHCARN CN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3cccc(Cl)c3)C2=O)SC1=S ZINC000002304121 555766926 /nfs/dbraw/zinc/76/69/26/555766926.db2.gz AOPADBBZEWUDLC-MSUUIHNZSA-N 0 0 443.937 3.527 50 10 IHCARN CCc1nnc(NC(=O)CCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)s1 ZINC000002988568 555874536 /nfs/dbraw/zinc/87/45/36/555874536.db2.gz RYVPMKLVHNSEOK-NHZNEZGNSA-N 0 0 430.580 3.887 50 10 IHCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)N(CCO)C(C)(C)C)C2=O)cc1 ZINC000013774985 556307184 /nfs/dbraw/zinc/30/71/84/556307184.db2.gz DOVFSVYFJHVNQQ-SDXDJHTJSA-N 0 0 434.627 3.850 50 10 IHCARN COC(=O)CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCCC2)c(C)c1 ZINC000015011269 556483205 /nfs/dbraw/zinc/48/32/05/556483205.db2.gz PJQRFUNGKRILIG-QNGOZBTKSA-N 0 0 435.549 3.743 50 10 IHCARN CCOc1cc(/C=C2\SC(=S)N(CCOC)C2=O)c(Br)cc1OC ZINC000015010754 556483208 /nfs/dbraw/zinc/48/32/08/556483208.db2.gz CVVKCIARITYATH-ZSOIEALJSA-N 0 0 432.361 3.704 50 10 IHCARN C[C@@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000013572013 556522438 /nfs/dbraw/zinc/52/24/38/556522438.db2.gz WSJOZDVTHRADJK-CYUIRQCWSA-N 0 0 446.981 3.994 50 10 IHCARN CC(C)[C@@H](C(=O)N1CCCC[C@H]1CCO)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000013573803 556524035 /nfs/dbraw/zinc/52/40/35/556524035.db2.gz ZAYGZKPTQRIXQK-PNBQMMRZSA-N 0 0 438.640 3.737 50 10 IHCARN Cc1cc(C(=O)CN2CCN(c3ncccn3)CC2)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000015403254 556524555 /nfs/dbraw/zinc/52/45/55/556524555.db2.gz IFVSSKVOIKYWIR-UHFFFAOYSA-N 0 0 427.911 3.682 50 10 IHCARN O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)NCCc1c[nH]c2ccc(Cl)cc12 ZINC000013576005 556525872 /nfs/dbraw/zinc/52/58/72/556525872.db2.gz PCEXNTQBKQJZDF-RQZCQDPDSA-N 0 0 445.953 3.974 50 10 IHCARN CCN(CC)c1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)cc1 ZINC000031857541 556527086 /nfs/dbraw/zinc/52/70/86/556527086.db2.gz KVYXOKYZPKLMFG-OQKWZONESA-N 0 0 449.511 3.517 50 10 IHCARN O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000013591050 556529428 /nfs/dbraw/zinc/52/94/28/556529428.db2.gz RCIMVVVNOLAAOT-WPBJZHHJSA-N 0 0 439.967 3.988 50 10 IHCARN N=C1/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000013635214 556540868 /nfs/dbraw/zinc/54/08/68/556540868.db2.gz WXFZVZUZVRZULA-IJFTXDGJSA-N 0 0 431.521 3.938 50 10 IHCARN CCC(=O)Nc1nc2ccc(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2s1 ZINC000032959669 556549646 /nfs/dbraw/zinc/54/96/46/556549646.db2.gz BBXNGGWRHFKIGF-UHFFFAOYSA-N 0 0 438.553 3.545 50 10 IHCARN Cc1ccc([N+](=O)[O-])cc1-n1cccc1/C=C1\C(=N)N2N=C(C(F)(F)F)SC2=NC1=O ZINC000032964494 556587265 /nfs/dbraw/zinc/58/72/65/556587265.db2.gz CNODLOQNJRYECR-IREIBJAOSA-N 0 0 448.386 3.875 50 10 IHCARN COc1ccc(N2CCN(CC(=O)Nc3cc(-c4ccc(Cl)cc4)nn3C)CC2)cc1 ZINC000058159660 556764021 /nfs/dbraw/zinc/76/40/21/556764021.db2.gz OFNZHJGMJINXET-UHFFFAOYSA-N 0 0 439.947 3.510 50 10 IHCARN Cc1cc(C(=O)NCc2cccc(C(N)=O)c2)c(C)n1-c1cccc(Br)c1 ZINC000059849701 556804925 /nfs/dbraw/zinc/80/49/25/556804925.db2.gz ZEJRJMUYOONJDI-UHFFFAOYSA-N 0 0 426.314 3.886 50 10 IHCARN CCCCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1 ZINC000023080574 556997917 /nfs/dbraw/zinc/99/79/17/556997917.db2.gz LMRYLKRTYQNZCR-RUZDIDTESA-N 0 0 438.616 3.650 50 10 IHCARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c(C)n1-c1cccc(F)c1 ZINC000020356355 557010570 /nfs/dbraw/zinc/01/05/70/557010570.db2.gz HKNCYYNAXRUAEG-ZQMBLQFGSA-N 0 0 436.516 3.906 50 10 IHCARN COc1ccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1OC ZINC000049003848 557092013 /nfs/dbraw/zinc/09/20/13/557092013.db2.gz VBBLPPZEAJBPLM-UHFFFAOYSA-N 0 0 448.928 3.746 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@@H]12 ZINC000104919878 557143398 /nfs/dbraw/zinc/14/33/98/557143398.db2.gz NJOFSRUEBYWJCU-ZCNNSNEGSA-N 0 0 449.890 3.773 50 10 IHCARN COc1ccc2c3c(n(C[C@H](O)c4ccc(O)cc4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405903 557239151 /nfs/dbraw/zinc/23/91/51/557239151.db2.gz SVUMIJCVPOHFQB-IBGZPJMESA-N 0 0 443.455 3.669 50 10 biogenic IHCARN CCN(CC)/N=N/c1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000018142532 557242890 /nfs/dbraw/zinc/24/28/90/557242890.db2.gz BULABNJKUWLWTB-ZNTNEXAZSA-N 0 0 442.545 3.626 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]12 ZINC000100156093 557244402 /nfs/dbraw/zinc/24/44/02/557244402.db2.gz HBEGEVRYDQYKLS-ACRUOGEOSA-N 0 0 441.414 3.521 50 10 IHCARN COC(=O)c1ccc(Cn2c3c(c4ccc(OC)c(OC)c4c2=O)C(=O)c2ccccc2-3)o1 ZINC000604405354 557248914 /nfs/dbraw/zinc/24/89/14/557248914.db2.gz RIBPNWZBIOKNKK-UHFFFAOYSA-N 0 0 445.427 3.658 50 10 biogenic IHCARN CCN1C(=O)/C(=C/c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000026965220 557252899 /nfs/dbraw/zinc/25/28/99/557252899.db2.gz AFOFZNNBVMHDJN-VKAVYKQESA-N 0 0 436.562 3.570 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@H]1C(=O)N(c3cccc(F)c3)C(=O)[C@H]12 ZINC000100418889 557260148 /nfs/dbraw/zinc/26/01/48/557260148.db2.gz ROOZMGFMZVXKTF-ACRUOGEOSA-N 0 0 441.414 3.521 50 10 IHCARN COc1ccc(NC(=O)CN2C(=O)/C(=C\c3ccc(OC)c(OC)c3)SC2=S)cc1 ZINC000027530601 557264114 /nfs/dbraw/zinc/26/41/14/557264114.db2.gz LSJNGRSGXAOJNQ-WOJGMQOQSA-N 0 0 444.534 3.552 50 10 IHCARN CCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCC(C)CC2)SC1=S ZINC000033329844 557333195 /nfs/dbraw/zinc/33/31/95/557333195.db2.gz NCPNJPNZKAUVHH-GHRIWEEISA-N 0 0 442.610 3.850 50 10 IHCARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000102712053 557374137 /nfs/dbraw/zinc/37/41/37/557374137.db2.gz NQUPGJZOCGMEGD-TZRRMPRUSA-N 0 0 443.503 3.812 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)ccc1OS(C)(=O)=O ZINC000033436803 557397688 /nfs/dbraw/zinc/39/76/88/557397688.db2.gz UWXBLZKNZNGQTI-WJDWOHSUSA-N 0 0 427.569 3.568 50 10 IHCARN CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000015942739 563019792 /nfs/dbraw/zinc/01/97/92/563019792.db2.gz QCWAHIREZGSIQK-UHFFFAOYSA-N 0 0 441.553 3.732 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(O)c1 ZINC000001255203 568775283 /nfs/dbraw/zinc/77/52/83/568775283.db2.gz LXBSALQKSYWCLZ-ZDLGFXPLSA-N 0 0 442.518 3.741 50 10 IHCARN CCN(CC)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccccc2)cc1 ZINC000006144496 568846083 /nfs/dbraw/zinc/84/60/83/568846083.db2.gz WHMDNAXBUHFIIE-LQWHRVPQSA-N 0 0 435.446 3.637 50 10 IHCARN C[C@H](Sc1nnnn1C1CCCC1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000016371974 568884800 /nfs/dbraw/zinc/88/48/00/568884800.db2.gz ISQNYXAJJQEDCY-ZDUSSCGKSA-N 0 0 447.520 3.683 50 10 IHCARN COc1ccc(N2CCN(C(=O)Cc3c4[nH]cccc-4c(=O)n3-c3ccccc3)CC2)cc1 ZINC000065307550 569132394 /nfs/dbraw/zinc/13/23/94/569132394.db2.gz QBPHWCPJALMFEI-QHCPKHFHSA-N 0 0 442.519 3.531 50 10 IHCARN COc1cc(NC(=O)NCc2ccc(N3CCC(CO)CC3)cc2)c(OC)cc1Cl ZINC000065575593 569139871 /nfs/dbraw/zinc/13/98/71/569139871.db2.gz DMOCOHQYGRAMRF-UHFFFAOYSA-N 0 0 433.936 3.888 50 10 IHCARN Cc1ccc(N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2c2ccc(N(C)C)cc2)cc1F ZINC000002462490 569316190 /nfs/dbraw/zinc/31/61/90/569316190.db2.gz ICPAMHNEWRESJI-GOTSBHOMSA-N 0 0 443.478 3.953 50 10 IHCARN COc1ccccc1/C=C1/SC(=S)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000019880773 569331632 /nfs/dbraw/zinc/33/16/32/569331632.db2.gz DHXLTHJGDIEBTK-QGOAFFKASA-N 0 0 437.546 3.899 50 10 IHCARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCCOc1ccccc1 ZINC000020236369 569357351 /nfs/dbraw/zinc/35/73/51/569357351.db2.gz DCUNUYHETMJJFN-ALBAOUQLSA-N 0 0 433.464 3.993 50 10 IHCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)c3ccncc3)CC2)cc1 ZINC000020289579 569359480 /nfs/dbraw/zinc/35/94/80/569359480.db2.gz CZTKOBBWZNKJNP-MBSDFSHPSA-N 0 0 436.581 3.834 50 10 IHCARN Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1 ZINC000095946929 569376315 /nfs/dbraw/zinc/37/63/15/569376315.db2.gz VHHCLWVFENDIEZ-UHFFFAOYSA-N 0 0 442.991 3.518 50 10 IHCARN O=C1/C(=C/c2ccccc2C(F)(F)F)SC(=S)N1N1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000096190168 569386192 /nfs/dbraw/zinc/38/61/92/569386192.db2.gz BEVQWIKXPPOJJL-QNWYCTJYSA-N 0 0 440.468 3.997 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3ccc4ncnc(N5CCCCC5)c4c3)CC2)cc1 ZINC000096399964 569400239 /nfs/dbraw/zinc/40/02/39/569400239.db2.gz WJYMKKOZUOTNJN-UHFFFAOYSA-N 0 0 431.540 3.591 50 10 IHCARN COc1ccc(S(=O)(=O)NN=c2[nH]c(-c3ccc(Br)cc3)cs2)cc1 ZINC000096592119 569401779 /nfs/dbraw/zinc/40/17/79/569401779.db2.gz QKGSAMNXSJGWRG-UHFFFAOYSA-N 0 0 440.344 3.887 50 10 IHCARN COc1ccc(N2CCN(C(=O)[C@H]3CCn4c(C(=O)c5ccccc5)ccc43)CC2)cc1 ZINC000057476768 569435790 /nfs/dbraw/zinc/43/57/90/569435790.db2.gz NNVLBYTWEIVLJJ-QFIPXVFZSA-N 0 0 429.520 3.564 50 10 IHCARN CC1CCN(C(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000008819621 569477047 /nfs/dbraw/zinc/47/70/47/569477047.db2.gz VQSRLTQSPFYFQX-PDGQHHTCSA-N 0 0 432.567 3.655 50 10 IHCARN CCOC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)C(C(=O)OC)=C2C)cc1 ZINC000008872606 569480915 /nfs/dbraw/zinc/48/09/15/569480915.db2.gz KCJUWELTNQTAOT-QNGOZBTKSA-N 0 0 434.492 3.807 50 10 IHCARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4O)[C@]3(C)C2=O)cc1 ZINC000245298190 569502527 /nfs/dbraw/zinc/50/25/27/569502527.db2.gz YFFJVCKJFJHJKI-SLSDLSHTSA-N 0 0 430.460 3.842 50 10 IHCARN COc1ccc(-n2c(C)cc(C(=O)Cn3nnc(-c4ccc(OC)c(OC)c4)n3)c2C)cc1 ZINC000009639171 569555162 /nfs/dbraw/zinc/55/51/62/569555162.db2.gz GPUCUEIAPSZYMD-UHFFFAOYSA-N 0 0 447.495 3.656 50 10 IHCARN Cc1ccc(OCCCn2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c3ccccc32)cc1 ZINC000009805870 569568802 /nfs/dbraw/zinc/56/88/02/569568802.db2.gz WFLZCNBRYNPNSZ-UHFFFAOYSA-N 0 0 431.492 3.853 50 10 IHCARN O=C1/C(=C/c2cc3cc4c(cc3[nH]c2=O)OCCO4)SC(=S)N1c1cccc(F)c1 ZINC000051330824 193925385 /nfs/dbraw/zinc/92/53/85/193925385.db2.gz ZRVPWRXGCNSVHF-LSCVHKIXSA-N 0 0 440.477 3.844 50 10 IHCARN Cc1ccc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc1NC(=O)c1ccco1 ZINC000009469306 132318687 /nfs/dbraw/zinc/31/86/87/132318687.db2.gz LNAALVIETJZEST-UHFFFAOYSA-N 0 0 433.508 3.949 50 10 IHCARN Cc1cc(C(=O)CN2c3ccccc3CC[C@@H]2C)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000013071736 132344033 /nfs/dbraw/zinc/34/40/33/132344033.db2.gz AQAFTRQCXCYBNE-INIZCTEOSA-N 0 0 437.565 3.766 50 10 IHCARN CC1=NN(c2cccc(Br)c2)C(=O)/C1=C\c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000015930052 520895337 /nfs/dbraw/zinc/89/53/37/520895337.db2.gz LIPWXGICRCVDJQ-RZNTYIFUSA-N 0 0 430.214 3.892 50 10 IHCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=N)N21 ZINC000032961224 521630804 /nfs/dbraw/zinc/63/08/04/521630804.db2.gz NUTZROUZUXLLPN-HJDDMPKESA-N 0 0 448.913 3.611 50 10 IHCARN COc1cc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OC ZINC000033561048 521958220 /nfs/dbraw/zinc/95/82/20/521958220.db2.gz PLPRRDSMPKIQNR-CAOOACKPSA-N 0 0 431.491 3.847 50 10 IHCARN COc1ccc(N2CCN(C(=O)[C@H]3Cc4ccccc4N3C(=O)c3ccccc3)CC2)cc1 ZINC000021154995 524417537 /nfs/dbraw/zinc/41/75/37/524417537.db2.gz HGVYQQQPOPQCAE-RUZDIDTESA-N 0 0 441.531 3.616 50 10 IHCARN COc1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1OC ZINC000016050753 525838437 /nfs/dbraw/zinc/83/84/37/525838437.db2.gz GFEXZIIVHXWSOK-UHFFFAOYSA-N 0 0 437.448 3.880 50 10 IHCARN O=c1oc2ccccc2cc1-c1csc(N=CC2C(=O)OC3(CCCCC3)OC2=O)n1 ZINC000035592643 527499000 /nfs/dbraw/zinc/49/90/00/527499000.db2.gz JXPABOHJNKZCBE-UHFFFAOYSA-N 0 0 438.461 3.973 50 10 IHCARN CCNc1cc(N2CCN(c3ncccn3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641888 535523135 /nfs/dbraw/zinc/52/31/35/535523135.db2.gz JVLHHMCHFRHRHW-UHFFFAOYSA-N 0 0 426.480 3.588 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(O)cc1 ZINC000001170378 555666150 /nfs/dbraw/zinc/66/61/50/555666150.db2.gz AJUGLKRKTBNRDT-WQRHYEAKSA-N 0 0 442.518 3.741 50 10 IHCARN O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000001793519 555716268 /nfs/dbraw/zinc/71/62/68/555716268.db2.gz VRACRGSGKJNZNS-LKBVRNOZSA-N 0 0 439.967 3.988 50 10 IHCARN COC(=O)COc1ccc(/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1OC ZINC000002830617 555831999 /nfs/dbraw/zinc/83/19/99/555831999.db2.gz DDADVPCZCXIFLL-ODLFYWEKSA-N 0 0 443.546 3.957 50 10 IHCARN CC(=O)N(C)c1c(Br)cc(N2CCCC2)c2c1C(=O)c1ccccc1C2=O ZINC000009082804 556245115 /nfs/dbraw/zinc/24/51/15/556245115.db2.gz YDWSKNBKCDUXFH-UHFFFAOYSA-N 0 0 427.298 3.807 50 10 IHCARN COc1cc(OC)c(OC)cc1/C=C1\SC(=S)N(CCOc2ccccc2)C1=O ZINC000009190103 556252947 /nfs/dbraw/zinc/25/29/47/556252947.db2.gz OPQZEDHKYGVPFG-UNOMPAQXSA-N 0 0 431.535 3.993 50 10 IHCARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000010078489 556325301 /nfs/dbraw/zinc/32/53/01/556325301.db2.gz BKWMDOOEJAGBPS-XMMPIXPASA-N 0 0 449.576 3.907 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc(Br)c1O ZINC000013897118 556329795 /nfs/dbraw/zinc/32/97/95/556329795.db2.gz NYTRTOMIMBCJIB-AUWJEWJLSA-N 0 0 437.340 3.960 50 10 IHCARN Cc1cc(-c2csc(NC(=O)[C@H]3CCS(=O)(=O)C3)n2)c(C)n1-c1ccc(C)cc1 ZINC000032768452 556333269 /nfs/dbraw/zinc/33/32/69/556333269.db2.gz BWFMTBXRCPAGHQ-INIZCTEOSA-N 0 0 429.567 3.899 50 10 IHCARN CN(C)c1ccc([C@H]2N[C@@H](c3ccc(N(C)C)cc3)[C@@H]([N+](=O)[O-])C(C)(C)[C@@H]2[N+](=O)[O-])cc1 ZINC000013382240 556503695 /nfs/dbraw/zinc/50/36/95/556503695.db2.gz AZYNBZDCAGSMDT-CIAFKFPVSA-N 0 0 441.532 3.521 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCCC[C@@H]1CCO ZINC000013575195 556525256 /nfs/dbraw/zinc/52/52/56/556525256.db2.gz GCFIJMXILQJSCW-WIZMWCRPSA-N 0 0 439.002 3.695 50 10 IHCARN O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N1CCCC[C@@H]1CCO ZINC000013575623 556525594 /nfs/dbraw/zinc/52/55/94/556525594.db2.gz SETBPHNQWVZDRQ-OLCHLOJWSA-N 0 0 436.574 3.571 50 10 IHCARN COc1ccc(NC(=O)CN(C)CC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1 ZINC000015444772 556528572 /nfs/dbraw/zinc/52/85/72/556528572.db2.gz XSKHUPWHLATZQD-UHFFFAOYSA-N 0 0 449.507 3.585 50 10 IHCARN Cc1cc(C(=O)O[C@H](C)C(=O)Nc2sccc2C(N)=O)c(C)n1-c1ccc(F)cc1 ZINC000015811974 556553352 /nfs/dbraw/zinc/55/33/52/556553352.db2.gz BLZYWNLWKSJSNG-CYBMUJFWSA-N 0 0 429.473 3.578 50 10 IHCARN CCCC[N@H+](C)Cc1cc(I)cc(I)c1[O-] ZINC000016662955 556621170 /nfs/dbraw/zinc/62/11/70/556621170.db2.gz HLPMJIXTTXLPFE-UHFFFAOYSA-N 0 0 445.082 3.833 50 10 IHCARN Cc1nc2ccccc2n(Cc2ccc(C(=O)NCc3ccc(N(C)C)cc3)cc2)c1=O ZINC000033005929 556655236 /nfs/dbraw/zinc/65/52/36/556655236.db2.gz BYXZYSVOHRFHOO-UHFFFAOYSA-N 0 0 426.520 3.749 50 10 IHCARN Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)OC21C(=O)c2ccccc2C1=O ZINC000018122491 556684440 /nfs/dbraw/zinc/68/44/40/556684440.db2.gz GGLJFYXFKKPCRV-FKBYEOEOSA-N 0 0 437.451 3.690 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3c[nH]nc3-c3cccc(Br)c3)CC2)cc1 ZINC000072328691 556726488 /nfs/dbraw/zinc/72/64/88/556726488.db2.gz KLIICTJEQDWMDS-UHFFFAOYSA-N 0 0 441.329 3.810 50 10 IHCARN COc1ccc(N2CCN(C(=O)CSc3ncnc4c5cc(C)ccc5[nH]c43)CC2)cc1 ZINC000033172572 556883070 /nfs/dbraw/zinc/88/30/70/556883070.db2.gz IBWFOCJXMLZRMN-UHFFFAOYSA-N 0 0 447.564 3.869 50 10 IHCARN N=C1/C(=C\c2ccc(SCc3ccco3)o2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000020356406 557010538 /nfs/dbraw/zinc/01/05/38/557010538.db2.gz YDTIESKLKVLAKY-NIIVYLOLSA-N 0 0 427.511 3.837 50 10 IHCARN COC(=O)c1ccc(CSc2nnc(N3CCN(c4ccc(OC)cc4)CC3)s2)o1 ZINC000023140005 557022640 /nfs/dbraw/zinc/02/26/40/557022640.db2.gz BYMMCEVFMLWBSP-UHFFFAOYSA-N 0 0 446.554 3.545 50 10 IHCARN COc1cccc([C@@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2ccccc2)c1O ZINC000101047510 557215728 /nfs/dbraw/zinc/21/57/28/557215728.db2.gz TWGRPKZELCYRLM-XPNTWCBSSA-N 0 0 430.460 3.760 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000100542133 557264044 /nfs/dbraw/zinc/26/40/44/557264044.db2.gz TYOWENJNRJXUCB-QHAWAJNXSA-N 0 0 441.414 3.521 50 10 IHCARN CCCN1C(=O)/C(=C\c2c(NCc3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000033334804 557333521 /nfs/dbraw/zinc/33/35/21/557333521.db2.gz SCHRCKXANGZOOD-GHRIWEEISA-N 0 0 436.562 3.918 50 10 IHCARN CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2 ZINC000000893741 557860509 /nfs/dbraw/zinc/86/05/09/557860509.db2.gz RIRMEWBXJSINDT-DPLHUUCSSA-N 0 0 438.549 3.737 50 10 IHCARN COc1cc(C(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)cc(OC)c1OC ZINC000006747943 562948338 /nfs/dbraw/zinc/94/83/38/562948338.db2.gz XENKIVHDLRQVQF-HXUWFJFHSA-N 0 0 428.529 3.600 50 10 IHCARN CCOC(=O)c1ccc(N2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)C(C(=O)OC)=C2C)cc1 ZINC000001162859 568664467 /nfs/dbraw/zinc/66/44/67/568664467.db2.gz AFRSUNCDCKTZHW-UYRXBGFRSA-N 0 0 436.420 3.649 50 10 IHCARN CCOc1ccc(Br)cc1/C=C1\SC(=S)N([C@H](C)C(=O)OC)C1=O ZINC000001239090 568774321 /nfs/dbraw/zinc/77/43/21/568774321.db2.gz IFKJULXAKVOZLC-PGEKAQRJSA-N 0 0 430.345 3.611 50 10 IHCARN CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)ccc1O ZINC000001241186 568774561 /nfs/dbraw/zinc/77/45/61/568774561.db2.gz XSDUFBGBWSTVMH-MHWRWJLKSA-N 0 0 434.926 3.991 50 10 IHCARN O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cc(Br)c[nH]1 ZINC000084350102 568797246 /nfs/dbraw/zinc/79/72/46/568797246.db2.gz RBZRHCLAUPRTEV-UHFFFAOYSA-N 0 0 432.240 3.563 50 10 IHCARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@]3(C)C2=O)cc1 ZINC000103561127 568897736 /nfs/dbraw/zinc/89/77/36/568897736.db2.gz YFFJVCKJFJHJKI-HWBMXIPRSA-N 0 0 430.460 3.842 50 10 IHCARN CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)SC1=S ZINC000006470533 568919664 /nfs/dbraw/zinc/91/96/64/568919664.db2.gz MYMUCCDSHLADFQ-LDADJPATSA-N 0 0 449.575 3.992 50 10 IHCARN CN(C)c1ccc(/C=c2/sc3nc([C@H]4[C@@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)cc1 ZINC000027024309 568939267 /nfs/dbraw/zinc/93/92/67/568939267.db2.gz ONAVNDPXHCQBMD-POFXSKLVSA-N 0 0 435.380 3.823 50 10 IHCARN COc1ccc(Cl)cc1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCOCC1 ZINC000016838296 569162779 /nfs/dbraw/zinc/16/27/79/569162779.db2.gz HKSKDFOKRSCBHC-QFIPXVFZSA-N 0 0 443.975 3.534 50 10 IHCARN CN1C(=O)/C(=C/c2c(Oc3ccccc3Cl)nc3ccccn3c2=O)SC1=S ZINC000002408940 569300494 /nfs/dbraw/zinc/30/04/94/569300494.db2.gz NRAIQHGKEWGLNT-UVTDQMKNSA-N 0 0 429.910 3.971 50 10 IHCARN CCn1c2ccccc2nc1[C@@H]1CCCN1CC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000079019985 569322339 /nfs/dbraw/zinc/32/23/39/569322339.db2.gz AGDXEBPSDPJHTC-DEOSSOPVSA-N 0 0 447.583 3.551 50 10 IHCARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@]3(C)C2=O)cc1 ZINC000020069314 569333160 /nfs/dbraw/zinc/33/31/60/569333160.db2.gz YFFJVCKJFJHJKI-WRALFONMSA-N 0 0 430.460 3.842 50 10 IHCARN CSC1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4cccs4)cc3)C(=N)N12 ZINC000020154803 569353551 /nfs/dbraw/zinc/35/35/51/569353551.db2.gz YXAKUKBASWLOCR-GODSMQODSA-N 0 0 428.520 3.907 50 10 IHCARN COc1ccccc1OCCCOc1ccc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1 ZINC000020236452 569357355 /nfs/dbraw/zinc/35/73/55/569357355.db2.gz IZSLBHJQPQSSBT-RRLMGFQGSA-N 0 0 433.464 3.993 50 10 IHCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NC(=O)c3ccncc3)CC2)cc1 ZINC000020289572 569359450 /nfs/dbraw/zinc/35/94/50/569359450.db2.gz CZTKOBBWZNKJNP-JPYJTQIMSA-N 0 0 436.581 3.834 50 10 IHCARN COc1cc(O)c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC ZINC000095446133 569367309 /nfs/dbraw/zinc/36/73/09/569367309.db2.gz WCNUNJDWWMFMEV-UHFFFAOYSA-N 0 0 431.842 3.799 50 10 IHCARN CCOC(=O)Nc1ccc2c(CN3CCN(c4ccc(OC)cc4)CC3)cc(=O)oc2c1 ZINC000057548119 569439574 /nfs/dbraw/zinc/43/95/74/569439574.db2.gz JMKISTPRBKLDCO-UHFFFAOYSA-N 0 0 437.496 3.692 50 10 IHCARN Cc1cc(C(=O)CSc2nc3nc(C)cc(C)n3n2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003495786 569452671 /nfs/dbraw/zinc/45/26/71/569452671.db2.gz OQWXALINPIDLEJ-UHFFFAOYSA-N 0 0 435.509 3.852 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccccc1[N+](=O)[O-] ZINC000008819245 569477091 /nfs/dbraw/zinc/47/70/91/569477091.db2.gz LUBXZTODEZABAE-WJDWOHSUSA-N 0 0 431.470 3.964 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000008899684 569484118 /nfs/dbraw/zinc/48/41/18/569484118.db2.gz LRBNRGADRLYUDX-RUZDIDTESA-N 0 0 431.467 3.809 50 10 IHCARN COC(=O)C1(NC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)CCCCC1 ZINC000040115079 569489177 /nfs/dbraw/zinc/48/91/77/569489177.db2.gz MIWNQLYHULKWAH-UHFFFAOYSA-N 0 0 425.868 3.721 50 10 IHCARN CCOc1cc(C=C2SC(=S)NC2=O)c(Br)c(Br)c1O ZINC000009310357 569521684 /nfs/dbraw/zinc/52/16/84/569521684.db2.gz NWSVBWMSLGRNNL-QPJJXVBHSA-N 0 0 439.150 3.805 50 10 IHCARN O=C(CCN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)Nc1cccc2nonc21 ZINC000009348514 569524516 /nfs/dbraw/zinc/52/45/16/569524516.db2.gz TVPSIKNFXCZGDK-CXYACTMZSA-N 0 0 426.479 3.602 50 10 IHCARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2)N2CCc3ccccc32)cc1 ZINC000010188428 569578835 /nfs/dbraw/zinc/57/88/35/569578835.db2.gz SMJZUPSGZVNCRH-XMMPIXPASA-N 0 0 446.526 3.750 50 10 IHCARN Cc1ccc(-c2ccc(/C=C3\SC(=S)N(N4CCOCC4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000010232859 569579348 /nfs/dbraw/zinc/57/93/48/569579348.db2.gz ZJIGJKJRGITPMK-BOPFTXTBSA-N 0 0 431.495 3.612 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)CC2)cc1 ZINC000000653024 132228593 /nfs/dbraw/zinc/22/85/93/132228593.db2.gz NFWIZCQUMMZIIO-UHFFFAOYSA-N 0 0 437.452 3.738 50 10 IHCARN COc1ccc(/C=C2\SC(N3CCN(c4ccccc4)CC3)=NC2=O)c(OC)c1OC ZINC000009972506 132242780 /nfs/dbraw/zinc/24/27/80/132242780.db2.gz CARICCKQFZSLPQ-CYVLTUHYSA-N 0 0 439.537 3.505 50 10 IHCARN CN(C)c1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)cc1 ZINC000023744347 522169249 /nfs/dbraw/zinc/16/92/49/522169249.db2.gz QCPQMPUWSNHPHC-UHFFFAOYSA-N 0 0 443.613 3.978 50 10 IHCARN CCc1ccc(N2C=C(C(=O)OC)S(=O)(=O)c3cc(F)c(N4CCCC4)cc32)cc1 ZINC000021359517 523963930 /nfs/dbraw/zinc/96/39/30/523963930.db2.gz AJYWESONNDIOEO-UHFFFAOYSA-N 0 0 430.501 3.928 50 10 IHCARN COc1ccccc1-n1c(C)cc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c1C ZINC000020356333 524299574 /nfs/dbraw/zinc/29/95/74/524299574.db2.gz WHEZXAHHZJBBNL-ARFHJRQPSA-N 0 0 448.552 3.775 50 10 IHCARN C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)C1 ZINC000009631200 524877515 /nfs/dbraw/zinc/87/75/15/524877515.db2.gz VZBBGUAWKPESDE-KBPBESRZSA-N 0 0 439.895 3.777 50 10 IHCARN COc1ccc2c(c1)CCCN2CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F ZINC000021333399 525512621 /nfs/dbraw/zinc/51/26/21/525512621.db2.gz JGGCKYXCCHSZSA-LJQANCHMSA-N 0 0 433.430 3.754 50 10 IHCARN COc1ccc2cc(C(=O)N3CCC(CC(=O)NCc4ccc(N(C)C)cc4)CC3)[nH]c2c1 ZINC000035562003 525620765 /nfs/dbraw/zinc/62/07/65/525620765.db2.gz BHNNJYAEHNNRLY-UHFFFAOYSA-N 0 0 448.567 3.801 50 10 IHCARN Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1-c1ccc(C)c(F)c1 ZINC000012610270 526204441 /nfs/dbraw/zinc/20/44/41/526204441.db2.gz GGUDFHHIEIJSKF-UHFFFAOYSA-N 0 0 426.469 3.569 50 10 IHCARN O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(=O)[nH]c(SCc3ccccc3Cl)nc2N1 ZINC000021784091 527023168 /nfs/dbraw/zinc/02/31/68/527023168.db2.gz RGSMAMVPKGXSOI-LBPRGKRZSA-N 0 0 429.885 3.601 50 10 IHCARN CC(C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000009136555 535125898 /nfs/dbraw/zinc/12/58/98/535125898.db2.gz YQJSFBFYMPJHAN-MFUVWIPLSA-N 0 0 442.610 3.786 50 10 IHCARN CC(C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000002369742 535126066 /nfs/dbraw/zinc/12/60/66/535126066.db2.gz YQJSFBFYMPJHAN-IGIWSDCRSA-N 0 0 442.610 3.786 50 10 IHCARN CCOc1ccccc1/C=C1\SC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=NC1=O ZINC000009209871 535485914 /nfs/dbraw/zinc/48/59/14/535485914.db2.gz ZYISMJXGKNOPMP-HKWRFOASSA-N 0 0 438.509 3.786 50 10 IHCARN CCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O ZINC000001810713 555718164 /nfs/dbraw/zinc/71/81/64/555718164.db2.gz KXVOWCBNPXDEMK-PTNGSMBKSA-N 0 0 426.523 3.511 50 10 IHCARN Cc1ccc(NC(=O)c2coc(CN3CCN(Cc4ccc(N(C)C)cc4)CC3)n2)cc1C ZINC000034678166 555796853 /nfs/dbraw/zinc/79/68/53/555796853.db2.gz UDANXELYHOWUPV-UHFFFAOYSA-N 0 0 447.583 3.928 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12 ZINC000004199377 555975699 /nfs/dbraw/zinc/97/56/99/555975699.db2.gz MLXQHVURHOIKLS-ACRUOGEOSA-N 0 0 447.462 3.649 50 10 IHCARN CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000005584749 556059986 /nfs/dbraw/zinc/05/99/86/556059986.db2.gz GXGCXOZEUOLAIK-QHCPKHFHSA-N 0 0 429.586 3.783 50 10 IHCARN CCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(O)c(OC)c3)C2=O)cc1 ZINC000008951893 556236171 /nfs/dbraw/zinc/23/61/71/556236171.db2.gz RNBSBUZWNWGNJK-GDNBJRDFSA-N 0 0 434.370 3.926 50 10 IHCARN COc1ccc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc1Br ZINC000013777394 556307833 /nfs/dbraw/zinc/30/78/33/556307833.db2.gz PKCFBJYHFOUHNG-XYPMFZOPSA-N 0 0 442.298 3.520 50 10 IHCARN O=C(CCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)N1CCCC1 ZINC000011852317 556367441 /nfs/dbraw/zinc/36/74/41/556367441.db2.gz KZOJFMQDRSPCRF-SDNWHVSQSA-N 0 0 425.373 3.663 50 10 IHCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O ZINC000032856166 556433573 /nfs/dbraw/zinc/43/35/73/556433573.db2.gz YBCHLAHDROMEFI-FQEVSTJZSA-N 0 0 445.972 3.638 50 10 IHCARN COc1cc(C=C2SC(Nc3cccc(Cl)c3C)=NC2=O)ccc1OCC(N)=O ZINC000015223467 556512196 /nfs/dbraw/zinc/51/21/96/556512196.db2.gz KQNMQKQERXYANK-MFOYZWKCSA-N 0 0 431.901 3.604 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCc1c[nH]c2ccc(F)cc12 ZINC000013572155 556522484 /nfs/dbraw/zinc/52/24/84/556522484.db2.gz FLSOPGAYSMPJBM-GRSHGNNSSA-N 0 0 439.537 3.867 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1ccc2oc(=O)ccc2c1 ZINC000013574059 556524397 /nfs/dbraw/zinc/52/43/97/556524397.db2.gz MPKOARQWPBCTPB-MFOYZWKCSA-N 0 0 440.477 3.772 50 10 IHCARN Cc1c2cc(C[NH2+]CCCN3CCOCC3)c([O-])c(C)c2oc(=O)c1Cc1ccccc1 ZINC000013608338 556533734 /nfs/dbraw/zinc/53/37/34/556533734.db2.gz BDRFNSKFROTYGZ-UHFFFAOYSA-N 0 0 436.552 3.518 50 10 IHCARN CCOC(=O)N1CCN([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000020192775 556996530 /nfs/dbraw/zinc/99/65/30/556996530.db2.gz JVDRQVFPTSFIAT-FQEVSTJZSA-N 0 0 426.904 3.852 50 10 IHCARN CN(C)c1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000049003954 557091964 /nfs/dbraw/zinc/09/19/64/557091964.db2.gz QQFJAYRAMZEFPF-UHFFFAOYSA-N 0 0 429.517 3.671 50 10 IHCARN CCN(CC)c1ccc(CN(C)C(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1 ZINC000023446210 557092525 /nfs/dbraw/zinc/09/25/25/557092525.db2.gz VCDADVXCGGEGEU-UHFFFAOYSA-N 0 0 426.586 3.970 50 10 IHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12 ZINC000104919881 557143273 /nfs/dbraw/zinc/14/32/73/557143273.db2.gz NJOFSRUEBYWJCU-UFYCRDLUSA-N 0 0 449.890 3.773 50 10 IHCARN COc1ccc(-n2c(C)cc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)c2C)cc1 ZINC000025458415 557211049 /nfs/dbraw/zinc/21/10/49/557211049.db2.gz PETLQWJKBISINL-QFIPXVFZSA-N 0 0 439.581 3.968 50 10 IHCARN CC(=O)c1ccc(-c2ccc(C=C3SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)o2)cc1 ZINC000025581030 557216262 /nfs/dbraw/zinc/21/62/62/557216262.db2.gz XBNNJHIIVOUCRE-ZNBBLSJYSA-N 0 0 447.559 3.538 50 10 IHCARN CCN(CC(=O)NC(C)C)C(=O)CSc1ncc(-c2ccccc2)n1Cc1ccco1 ZINC000011648716 557219459 /nfs/dbraw/zinc/21/94/59/557219459.db2.gz WAKFIELIYGEDIY-UHFFFAOYSA-N 0 0 440.569 3.657 50 10 IHCARN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1ccccc1 ZINC000018032045 557230553 /nfs/dbraw/zinc/23/05/53/557230553.db2.gz FAUJXPYGPKHRCD-QNGOZBTKSA-N 0 0 434.521 3.668 50 10 IHCARN COc1ccc(NC(=O)N/C=C2/C(C)=NN(c3ccc(Br)cc3)C2=O)cc1 ZINC000100363021 557258977 /nfs/dbraw/zinc/25/89/77/557258977.db2.gz BHPHFMZQDWNTPE-BOPFTXTBSA-N 0 0 429.274 3.886 50 10 IHCARN Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]12 ZINC000101825104 557295741 /nfs/dbraw/zinc/29/57/41/557295741.db2.gz GYDHLGWHEOWFJH-VSKRKVRLSA-N 0 0 443.499 3.818 50 10 IHCARN COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1 ZINC000008683166 562961917 /nfs/dbraw/zinc/96/19/17/562961917.db2.gz VPIIJRBMSUGAMM-ODLFYWEKSA-N 0 0 437.492 3.894 50 10 IHCARN O=C(N1C(=O)/C(=C\c2cccc(I)c2)SC1=S)C(F)(F)F ZINC000211043505 568645612 /nfs/dbraw/zinc/64/56/12/568645612.db2.gz VNLOQZJPDVIWSX-VMPITWQZSA-N 0 0 443.209 3.581 50 10 IHCARN COc1ccc2ccc(O)c(CN3c4ccccc4CC[C@H]3C(=O)N3CCN(C)CC3)c2c1 ZINC000083881684 568784358 /nfs/dbraw/zinc/78/43/58/568784358.db2.gz KRXCQNZGLDKOGL-VWLOTQADSA-N 0 0 445.563 3.649 50 10 IHCARN COc1ccc(N2CCN(C(=O)CCc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 ZINC000015670022 568802111 /nfs/dbraw/zinc/80/21/11/568802111.db2.gz WKRBRXSTPCKFFL-UHFFFAOYSA-N 0 0 426.904 3.680 50 10 IHCARN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000100726734 568839000 /nfs/dbraw/zinc/83/90/00/568839000.db2.gz PFRSABFPMWBXNL-WXFUMESZSA-N 0 0 427.504 3.799 50 10 IHCARN O=C1N[C@H](c2c(O)ccc3ccccc32)C(=C(O)c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000226355191 568885347 /nfs/dbraw/zinc/88/53/47/568885347.db2.gz UFPDWGZXDYVWTN-OPYAIIAOSA-N 0 0 430.382 3.649 50 10 IHCARN CS(=O)(=O)Nc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1Cl ZINC000013009426 568899952 /nfs/dbraw/zinc/89/99/52/568899952.db2.gz CMAXGOXEEDQWID-UHFFFAOYSA-N 0 0 429.734 3.819 50 10 IHCARN O=C1/C(=C/c2ccco2)SC(=S)N1CCN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000001775922 568906487 /nfs/dbraw/zinc/90/64/87/568906487.db2.gz WGIHPKRSVCOPLZ-FOIMCPNXSA-N 0 0 448.572 3.975 50 10 IHCARN COc1ccc(N2CCN(c3ccc(-c4nc(-c5ccc(F)cc5)no4)nn3)CC2)cc1 ZINC000064837872 568970157 /nfs/dbraw/zinc/97/01/57/568970157.db2.gz ZFWOBYNYGCMDJO-UHFFFAOYSA-N 0 0 432.459 3.668 50 10 IHCARN COc1ccc(N2CCN(S(=O)(=O)c3c(C)sc(C)c3-c3cc(C)no3)CC2)cc1 ZINC000064845578 568972032 /nfs/dbraw/zinc/97/20/32/568972032.db2.gz RKTFXXUWWCMGKV-UHFFFAOYSA-N 0 0 447.582 3.848 50 10 IHCARN CC(C)c1cccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000065096328 569104105 /nfs/dbraw/zinc/10/41/05/569104105.db2.gz VVEQCIZXRCOHNN-UHFFFAOYSA-N 0 0 430.501 3.575 50 10 IHCARN CCc1ccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 ZINC000065096326 569104110 /nfs/dbraw/zinc/10/41/10/569104110.db2.gz JPWGNUQPNUGRQJ-UHFFFAOYSA-N 0 0 432.929 3.528 50 10 IHCARN COc1ccc(N2CCN([C@H](CNC(=O)c3ccc(F)cc3)c3cccnc3)CC2)cc1 ZINC000016953869 569167336 /nfs/dbraw/zinc/16/73/36/569167336.db2.gz RBVZCNVWJHMSGL-XMMPIXPASA-N 0 0 434.515 3.523 50 10 IHCARN CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2Oc2ccc(F)cc2)SC1=S ZINC000002378008 569289541 /nfs/dbraw/zinc/28/95/41/569289541.db2.gz JWNNNFMSPOGPRV-PTNGSMBKSA-N 0 0 427.482 3.847 50 10 IHCARN Cc1ccc(N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@H]2c2ccc(N(C)C)cc2)cc1F ZINC000002462492 569316244 /nfs/dbraw/zinc/31/62/44/569316244.db2.gz ICPAMHNEWRESJI-DHIUTWEWSA-N 0 0 443.478 3.953 50 10 IHCARN Cc1oc2c(ccc([O-])c2CN2CCN(C)CC2)c(=O)c1-c1ccc(Br)cc1 ZINC000020170841 569354285 /nfs/dbraw/zinc/35/42/85/569354285.db2.gz XRIOEGQCFIVNOW-UHFFFAOYSA-N 0 0 443.341 3.984 50 10 IHCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NC(=O)c3cccnc3)CC2)cc1 ZINC000020289560 569359435 /nfs/dbraw/zinc/35/94/35/569359435.db2.gz BNANGOPFUUKKGX-JPYJTQIMSA-N 0 0 436.581 3.834 50 10 IHCARN Cc1ccc(C)n1-c1ccc(C)cc1C(=O)NC[C@H](C)C(=O)NCCCc1c[nH]nc1C ZINC000095397409 569363672 /nfs/dbraw/zinc/36/36/72/569363672.db2.gz XODBRFGDYHISBB-KRWDZBQOSA-N 0 0 435.572 3.549 50 10 IHCARN CCOC(=O)c1cc(NC=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)ccc1Cl ZINC000095471572 569372007 /nfs/dbraw/zinc/37/20/07/569372007.db2.gz DBZWTGIUTPSGND-GDNBJRDFSA-N 0 0 448.262 3.749 50 10 IHCARN COc1ccc(N2CCN(C(=O)c3ccc(Cn4nc(C(F)(F)F)cc4C)o3)CC2)cc1 ZINC000027935000 569404187 /nfs/dbraw/zinc/40/41/87/569404187.db2.gz JDABLADPVOHMFI-UHFFFAOYSA-N 0 0 448.445 3.823 50 10 IHCARN O=C1N[C@H](c2c(O)ccc3ccccc32)C(=C(O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000057531276 569439491 /nfs/dbraw/zinc/43/94/91/569439491.db2.gz UFPDWGZXDYVWTN-WAOWUJCRSA-N 0 0 430.382 3.649 50 10 IHCARN O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccc([N+](=O)[O-])cc1 ZINC000008819246 569477055 /nfs/dbraw/zinc/47/70/55/569477055.db2.gz PVEPGLNBJFWMDG-WJDWOHSUSA-N 0 0 431.470 3.964 50 10 IHCARN CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccccc3OC)C2=O)cc1 ZINC000008819081 569477064 /nfs/dbraw/zinc/47/70/64/569477064.db2.gz VGROCDQUJFMGGA-PDGQHHTCSA-N 0 0 428.535 3.934 50 10 IHCARN CCc1ccc(C(=O)COC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1 ZINC000008825924 569477498 /nfs/dbraw/zinc/47/74/98/569477498.db2.gz JUYVCJZKLBXSKI-UHFFFAOYSA-N 0 0 443.411 3.972 50 10 IHCARN CC1(C)NC(=O)N(CCCSc2ncc(-c3ccccc3)n2C[C@@H]2CCCO2)C1=O ZINC000040089705 569487134 /nfs/dbraw/zinc/48/71/34/569487134.db2.gz JQOONGBCQGQREM-KRWDZBQOSA-N 0 0 428.558 3.542 50 10 IHCARN O=C(CN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccc2oc(=O)ccc2c1 ZINC000008995285 569495600 /nfs/dbraw/zinc/49/56/00/569495600.db2.gz SUMDEIZSAVVTMH-YVLHZVERSA-N 0 0 440.477 3.772 50 10 IHCARN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1Oc1ccc([N+](=O)[O-])c2nonc21 ZINC000009235871 569514074 /nfs/dbraw/zinc/51/40/74/569514074.db2.gz HWFSMGSGSMLCQE-RIYZIHGNSA-N 0 0 444.450 3.763 50 10 IHCARN CCOc1cccc(C(=O)N(Cc2ccc(N(CC)CC)cc2)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000009282569 569518693 /nfs/dbraw/zinc/51/86/93/569518693.db2.gz DUOWRSCNXPEQPN-JOCHJYFZSA-N 0 0 444.597 3.761 50 10 IHCARN CC(C)[C@@H](C(=O)N1CCCC[C@@H]1CCO)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000009348274 569524464 /nfs/dbraw/zinc/52/44/64/569524464.db2.gz ZAYGZKPTQRIXQK-RQFZTJQSSA-N 0 0 438.640 3.737 50 10 IHCARN O=C(COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)N1CCc2ccccc21 ZINC000009403427 569529478 /nfs/dbraw/zinc/52/94/78/569529478.db2.gz HJKBRDTXEKNFBW-UHFFFAOYSA-N 0 0 445.858 3.862 50 10 IHCARN C[C@@H](C(=O)NCCc1c[nH]c2ccc(F)cc12)N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000009429881 569533797 /nfs/dbraw/zinc/53/37/97/569533797.db2.gz FXPRVNJCUPRQAD-NNLQFVHNSA-N 0 0 443.525 3.849 50 10 IHCARN CN1C(=O)C(=Cc2ccc3c(c2)CCN3Cc2ccccc2Cl)C(=O)N(C)C1=S ZINC000009471627 569538985 /nfs/dbraw/zinc/53/89/85/569538985.db2.gz LVVQNNUXXBUHHK-UHFFFAOYSA-N 0 0 425.941 3.501 50 10 IHCARN O=C(COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)c1ccc2c(c1)OCO2 ZINC000009985376 569576713 /nfs/dbraw/zinc/57/67/13/569576713.db2.gz QRXVRWNRGFKKNZ-UHFFFAOYSA-N 0 0 448.814 3.884 50 10 IHCARN COc1cc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCN(C(C)=O)CC2)ccc1O ZINC000010214254 569579073 /nfs/dbraw/zinc/57/90/73/569579073.db2.gz UEMOKCZGRHPSMF-IBGZPJMESA-N 0 0 441.915 3.936 50 10 IHCARN