smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c(/C=C2\SC(N3CCN(c4ccccc4)CC3)=NC2=O)c1 ZINC000005372626 132305438 /nfs/dbraw/zinc/30/54/38/132305438.db2.gz YILRNWQTSIDGHX-HKWRFOASSA-N 0 0 409.511 3.496 40 10 HGCBRN COc1ccc(/C=C2/C(=N)N3N=C(N4CCC(C)CC4)SC3=NC2=O)cc1OC ZINC000041084653 523408684 /nfs/dbraw/zinc/40/86/84/523408684.db2.gz KJBRPDYCXSOYIB-QBILMKHKSA-N 0 0 413.503 3.012 40 10 HGCBRN CCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000408559142 557456679 /nfs/dbraw/zinc/45/66/79/557456679.db2.gz LMJKMQXCDHSFRU-UHFFFAOYSA-N 0 0 410.923 3.258 40 10 HGCBRN O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N1CCOCC1 ZINC000005370926 557647412 /nfs/dbraw/zinc/64/74/12/557647412.db2.gz SEXBRAUFXOMSJB-FZAQZHIUSA-N 0 0 402.541 3.083 40 10 HGCBRN CCN(CC)c1ccc([C@H]2N(C(C)=O)CCN2S(=O)(=O)c2ccccc2)cc1 ZINC000005947599 557682146 /nfs/dbraw/zinc/68/21/46/557682146.db2.gz XGVWPDHSVRGVJL-NRFANRHFSA-N 0 0 401.532 3.084 40 10 HGCBRN O=[N+]([O-])c1cccc(-c2n[nH]c(N=Nc3nc(-c4cccc([N+](=O)[O-])c4)n[nH]3)n2)c1 ZINC000408718141 557760666 /nfs/dbraw/zinc/76/06/66/557760666.db2.gz MEURHIYZDMCTBB-WCWDXBQESA-N 0 0 406.322 3.489 40 10 HGCBRN CCc1nnc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3F)SC2=S)s1 ZINC000008819252 557810096 /nfs/dbraw/zinc/81/00/96/557810096.db2.gz KBKRMWCFSQHBOB-FMIVXFBMSA-N 0 0 422.532 3.470 40 10 HGCBRN COc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)ccc1OCC(N)=O ZINC000009188464 557825845 /nfs/dbraw/zinc/82/58/45/557825845.db2.gz MMRNKNYRMRHJKJ-YVLHZVERSA-N 0 0 414.508 3.274 40 10 HGCBRN COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000013584525 558845340 /nfs/dbraw/zinc/84/53/40/558845340.db2.gz YSVKRYZWYMEBMB-FKBYEOEOSA-N 0 0 416.433 3.452 40 10 HGCBRN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000101098336 559143371 /nfs/dbraw/zinc/14/33/71/559143371.db2.gz BRPXBFGWZBBNCG-NJYVYQBISA-N 0 0 423.424 3.382 40 10 HGCBRN O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1cccc2nonc21 ZINC000033585296 559216242 /nfs/dbraw/zinc/21/62/42/559216242.db2.gz YRLQNVOLUQBNRI-RIYZIHGNSA-N 0 0 414.443 3.202 40 10 HGCBRN COCCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)C(=O)N(c2ccccc2)C1=O ZINC000409009394 560665151 /nfs/dbraw/zinc/66/51/51/560665151.db2.gz FFEQBWQWBXQUIP-PTNGSMBKSA-N 0 0 400.818 3.071 40 10 HGCBRN Cc1cc(C(=O)OC(C)C)ccc1-c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)o1 ZINC000409114320 560679988 /nfs/dbraw/zinc/67/99/88/560679988.db2.gz GUIVDJJQOBGNKE-UHFFFAOYSA-N 0 0 410.426 3.254 40 10 HGCBRN Cc1cc(N2CCCC2)ccc1/C=C1\SC(=O)N(CC(=O)NCC(C)C)C1=O ZINC000409203473 560693794 /nfs/dbraw/zinc/69/37/94/560693794.db2.gz WNCQQIPUYGZWQC-WQRHYEAKSA-N 0 0 401.532 3.404 40 10 HGCBRN COC(=O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S ZINC000409216948 560697407 /nfs/dbraw/zinc/69/74/07/560697407.db2.gz MOMVIYDGDQGVTB-ZSOIEALJSA-N 0 0 404.425 3.229 40 10 HGCBRN CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)NC1=S ZINC000409391645 560718992 /nfs/dbraw/zinc/71/89/92/560718992.db2.gz KKBQNQVCXAOPOL-XYOKQWHBSA-N 0 0 405.819 3.155 40 10 HGCBRN CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)C(=O)NC1=S ZINC000409392878 560719275 /nfs/dbraw/zinc/71/92/75/560719275.db2.gz SSRLAAJBOVUDFA-OQLLNIDSSA-N 0 0 417.918 3.403 40 10 HGCBRN COc1cccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)c1O ZINC000102731325 560731673 /nfs/dbraw/zinc/73/16/73/560731673.db2.gz QTHGDONZKVGCNF-RZUBCFFCSA-N 0 0 416.433 3.452 40 10 HGCBRN CN1C(=O)C(=Cc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)N(C)C1=O ZINC000113834192 560805210 /nfs/dbraw/zinc/80/52/10/560805210.db2.gz HYXREMYRRFCWFM-UHFFFAOYSA-N 0 0 418.409 3.032 40 10 HGCBRN COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)NCCc1ccc(F)cc1 ZINC000017089517 560864345 /nfs/dbraw/zinc/86/43/45/560864345.db2.gz JKDKBBMVHCOSAN-STZFKDTASA-N 0 0 413.424 3.337 40 10 HGCBRN C/C(NN1CCOCC1)=C1/C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000017091879 560866524 /nfs/dbraw/zinc/86/65/24/560866524.db2.gz DFAZVFSHVPKIER-CYVLTUHYSA-N 0 0 419.510 3.158 40 10 HGCBRN COC(=O)c1cc(S(=O)(=O)NCc2ccc(N3CCC[C@H](C)C3)cc2)ccc1C ZINC000260572611 560869176 /nfs/dbraw/zinc/86/91/76/560869176.db2.gz IMIHVRVDTDDJLF-INIZCTEOSA-N 0 0 416.543 3.496 40 10 HGCBRN C[C@@H](NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000219018950 568486060 /nfs/dbraw/zinc/48/60/60/568486060.db2.gz BHFQACFUBDFDGJ-YHBROIRLSA-N 0 0 423.557 3.441 40 10 HGCBRN COc1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCO)c2C)cc1 ZINC000223578786 568552161 /nfs/dbraw/zinc/55/21/61/568552161.db2.gz YYRSFCMNPXIQQE-FGZHOGPDSA-N 0 0 422.554 3.463 40 10 HGCBRN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1cc(C)ccn1 ZINC000223584016 568552419 /nfs/dbraw/zinc/55/24/19/568552419.db2.gz MLJLZKMJHWJJAF-NHCUHLMSSA-N 0 0 407.543 3.157 40 10 HGCBRN C[C@H]1CCCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)C1 ZINC000223698190 568556527 /nfs/dbraw/zinc/55/65/27/568556527.db2.gz SYHLQPAHFJIKMM-INIZCTEOSA-N 0 0 402.516 3.173 40 10 HGCBRN COc1ccc(OC)c(S(=O)(=O)NCc2ccc(N3CCC[C@@H](C)C3)cc2)c1 ZINC000223710042 568556962 /nfs/dbraw/zinc/55/69/62/568556962.db2.gz IEXBKKJNETZFOK-MRXNPFEDSA-N 0 0 404.532 3.419 40 10 HGCBRN CNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)c1 ZINC000225413704 568635484 /nfs/dbraw/zinc/63/54/84/568635484.db2.gz UINILNVMSWHSLE-IAGOWNOFSA-N 0 0 415.559 3.322 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)c2cccc(N(C)S(C)(=O)=O)c2C)cc1 ZINC000225496833 568643536 /nfs/dbraw/zinc/64/35/36/568643536.db2.gz MKLRBOAYWITQPW-UHFFFAOYSA-N 0 0 403.548 3.167 40 10 HGCBRN C[C@@H](NC(=S)Nc1ccc(C(=O)N(C)C)cc1)c1ccc(N2CCOCC2)cc1 ZINC000225839653 568679429 /nfs/dbraw/zinc/67/94/29/568679429.db2.gz GCMMQGIOVINASG-MRXNPFEDSA-N 0 0 412.559 3.273 40 10 HGCBRN C[C@H](NC(=S)Nc1ccc(C(=O)N(C)C)cc1)c1ccc(N2CCOCC2)cc1 ZINC000225839668 568679443 /nfs/dbraw/zinc/67/94/43/568679443.db2.gz GCMMQGIOVINASG-INIZCTEOSA-N 0 0 412.559 3.273 40 10 HGCBRN COc1ccc2c(c1)C=C[C@H]1[C@@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@H]3[C@@H](C(C)=O)N21 ZINC000101487374 569013584 /nfs/dbraw/zinc/01/35/84/569013584.db2.gz UTQZZTKVCRFKPY-NNXSRULWSA-N 0 0 416.477 3.291 40 10 HGCBRN O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N(CCO)c1ccccc1 ZINC000016712742 569046420 /nfs/dbraw/zinc/04/64/20/569046420.db2.gz KLVMNAHAQPTQKX-FWANDEGBSA-N 0 0 424.547 3.470 40 10 HGCBRN COc1cc2c(cc1C[C@@H]1SC(=S)N(CCc3ccccc3)C1=O)OCO2 ZINC000008114145 569339712 /nfs/dbraw/zinc/33/97/12/569339712.db2.gz DVKHMICEYNSANW-SFHVURJKSA-N 0 0 401.509 3.438 40 10 HGCBRN COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccccc3[N+](=O)[O-])SC2=S)cc1 ZINC000034389060 569360619 /nfs/dbraw/zinc/36/06/19/569360619.db2.gz DXFRGMPJIATAIP-XNTDXEJSSA-N 0 0 415.452 3.150 40 10 HGCBRN O=C1N=C(N2CCN(c3ccccc3F)CC2)S/C1=C\c1ccc2c(c1)OCO2 ZINC000005373233 132305455 /nfs/dbraw/zinc/30/54/55/132305455.db2.gz ZBUKFVYJAOXFCP-UNOMPAQXSA-N 0 0 411.458 3.347 40 10 HGCBRN Cc1ccc(C(=O)N[C@H](C)c2ccc(N3CCOCC3)cc2)cc1N1CCOCC1 ZINC000019716621 132469360 /nfs/dbraw/zinc/46/93/60/132469360.db2.gz CNPDGQBRAPUODV-LJQANCHMSA-N 0 0 409.530 3.159 40 10 HGCBRN COC(=O)C1=C(C)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1ccc(OC)c(OC)c1 ZINC000408584868 557488240 /nfs/dbraw/zinc/48/82/40/557488240.db2.gz WBPJVHZIVAMPOX-BOPFTXTBSA-N 0 0 424.409 3.489 40 10 HGCBRN CCN(CCO)C(=O)CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000005370737 557647204 /nfs/dbraw/zinc/64/72/04/557647204.db2.gz OZEALRLYIQQXIC-ICFOKQHNSA-N 0 0 406.573 3.289 40 10 HGCBRN CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(O)c(OCC)c3)S2)CC1 ZINC000006537446 557706911 /nfs/dbraw/zinc/70/69/11/557706911.db2.gz ZBFWXDMULBZCKF-ATVHPVEESA-N 0 0 404.488 3.036 40 10 HGCBRN S=C(NN=c1nc(N2CCCCC2)nc(N2CCCCC2)[nH]1)Nc1ccccc1 ZINC000408724942 557775175 /nfs/dbraw/zinc/77/51/75/557775175.db2.gz HOYMHIQPBQPDSH-UHFFFAOYSA-N 0 0 412.567 3.166 40 10 HGCBRN COc1ccc(Cl)cc1-c1nnc2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n21 ZINC000009187906 557825705 /nfs/dbraw/zinc/82/57/05/557825705.db2.gz GDKBQONBJNSKIK-YVLHZVERSA-N 0 0 412.902 3.094 40 10 HGCBRN COc1cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)ccc1OCC(N)=O ZINC000009188451 557825875 /nfs/dbraw/zinc/82/58/75/557825875.db2.gz OULNBGZHPZXFTN-YVLHZVERSA-N 0 0 414.508 3.274 40 10 HGCBRN O=C(NN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000012032495 558311434 /nfs/dbraw/zinc/31/14/34/558311434.db2.gz YCOHGZDNPOZGGV-RIYZIHGNSA-N 0 0 403.416 3.280 40 10 HGCBRN Cc1ccc(N(CC(=O)NCc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1 ZINC000013646236 558556856 /nfs/dbraw/zinc/55/68/56/558556856.db2.gz OZTSELUPXGODTQ-UHFFFAOYSA-N 0 0 415.559 3.068 40 10 HGCBRN Cc1ccc(N([C@@H](C)C(=O)NCc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1 ZINC000013671658 558562767 /nfs/dbraw/zinc/56/27/67/558562767.db2.gz PZKZQONGPLIWOJ-SFHVURJKSA-N 0 0 415.559 3.066 40 10 HGCBRN COc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccccc3O)[C@@H]2C1=O ZINC000100884950 558800527 /nfs/dbraw/zinc/80/05/27/558800527.db2.gz ZGNWMGQGNCLURU-BDTNDASRSA-N 0 0 416.433 3.452 40 10 HGCBRN CN1CCCc2cc(CNC(=O)[C@H]3CC[C@H](CNC(=O)c4ccccn4)CC3)ccc21 ZINC000100766651 559139941 /nfs/dbraw/zinc/13/99/41/559139941.db2.gz DDFXNZHMUGSZCF-PUZFROQSSA-N 0 0 420.557 3.317 40 10 HGCBRN C[C@H]1CCC[C@H](NC(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)[C@H]1C ZINC000102684731 559151866 /nfs/dbraw/zinc/15/18/66/559151866.db2.gz ZBMXUUQVKKVKFH-AVYPCKFXSA-N 0 0 420.509 3.421 40 10 HGCBRN O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)ccc1OCc1cccc(Cl)c1 ZINC000408811308 560644034 /nfs/dbraw/zinc/64/40/34/560644034.db2.gz BEFAJEQRIORFIZ-UHFFFAOYSA-N 0 0 407.278 3.487 40 10 HGCBRN O=C1NC(=S)NC(=O)C1=Cc1c(OCc2ccc(F)cc2)ccc2ccccc21 ZINC000408867365 560648568 /nfs/dbraw/zinc/64/85/68/560648568.db2.gz KORCVLGZXFRJIG-UHFFFAOYSA-N 0 0 406.438 3.472 40 10 HGCBRN COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000408892263 560651010 /nfs/dbraw/zinc/65/10/10/560651010.db2.gz HUFONWIZVQPJMX-UNOMPAQXSA-N 0 0 421.449 3.339 40 10 HGCBRN O=C(CN1C(=O)N/C(=C\c2ccc(N3CCCCC3)cc2)C1=O)Nc1ccc(F)cc1 ZINC000408962608 560658576 /nfs/dbraw/zinc/65/85/76/560658576.db2.gz ZSCDVAPHGUYPKD-ZHZULCJRSA-N 0 0 422.460 3.347 40 10 HGCBRN COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(C(C)(C)C)c2C)C1=O ZINC000409245511 560701394 /nfs/dbraw/zinc/70/13/94/560701394.db2.gz UXJATMFATFRJPJ-LDADJPATSA-N 0 0 424.501 3.400 40 10 HGCBRN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1ccccc1Br ZINC000006348342 560741167 /nfs/dbraw/zinc/74/11/67/560741167.db2.gz FMBFUOLGXMBKNM-QTNMRXCUSA-N 0 0 406.276 3.301 40 10 HGCBRN CC(NCCSCc1[nH]cnc1C)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000017089912 560864809 /nfs/dbraw/zinc/86/48/09/560864809.db2.gz DEOMCXYIJGGLOL-AQTBWJFISA-N 0 0 414.491 3.146 40 10 HGCBRN Nc1c(Br)cc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1Br ZINC000004794082 568420571 /nfs/dbraw/zinc/42/05/71/568420571.db2.gz RFUAVFVYQXLPRN-OSLXUSTOSA-N 0 0 412.081 3.105 40 10 HGCBRN COc1ccc(N2CCN([C@@H](c3nnnn3Cc3ccccc3)C(C)C)CC2)cc1 ZINC000057670666 568494906 /nfs/dbraw/zinc/49/49/06/568494906.db2.gz QKBMXYVHIZHFAG-JOCHJYFZSA-N 0 0 406.534 3.249 40 10 HGCBRN CSc1ccc(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)cc1NC(C)=O ZINC000223320905 568545108 /nfs/dbraw/zinc/54/51/08/568545108.db2.gz ARUIXOBIUDYJBF-UHFFFAOYSA-N 0 0 419.572 3.446 40 10 HGCBRN C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccccc1)c1ccc(N2CCCCC2)cc1 ZINC000223482569 568550098 /nfs/dbraw/zinc/55/00/98/568550098.db2.gz NLEKLEUYBFGKMR-SFHVURJKSA-N 0 0 415.559 3.175 40 10 HGCBRN COc1cccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCO)c2C)c1 ZINC000223578573 568552159 /nfs/dbraw/zinc/55/21/59/568552159.db2.gz PFZXEUHVJHHLMZ-YADHBBJMSA-N 0 0 422.554 3.463 40 10 HGCBRN COc1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCO)c2C)cc1 ZINC000223578894 568552198 /nfs/dbraw/zinc/55/21/98/568552198.db2.gz YYRSFCMNPXIQQE-FCHUYYIVSA-N 0 0 422.554 3.463 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1 ZINC000224709194 568593310 /nfs/dbraw/zinc/59/33/10/568593310.db2.gz ALVRMQCYMRIINJ-UHFFFAOYSA-N 0 0 415.559 3.393 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 ZINC000224788861 568596854 /nfs/dbraw/zinc/59/68/54/568596854.db2.gz ZJEGXVYDZFVJKQ-UHFFFAOYSA-N 0 0 417.575 3.232 40 10 HGCBRN O=C1CCCN1c1cccc(NC(=S)NCc2ccc(N3CCOCC3)cc2)c1 ZINC000225421994 568636620 /nfs/dbraw/zinc/63/66/20/568636620.db2.gz LUMDZYZPLJGQBQ-UHFFFAOYSA-N 0 0 410.543 3.137 40 10 HGCBRN CCC(=O)N1[C@@H](C)CN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000248036685 568747216 /nfs/dbraw/zinc/74/72/16/568747216.db2.gz JMFSDLBNXDEANR-HTAPYJJXSA-N 0 0 415.559 3.391 40 10 HGCBRN CN1CCCc2cc(C[N@@H+]3CCC[C@H]3c3ccc(C(=O)N4CCOCC4)cn3)ccc21 ZINC000248143324 569316529 /nfs/dbraw/zinc/31/65/29/569316529.db2.gz QWPHDLOJVSVQCU-DEOSSOPVSA-N 0 0 420.557 3.274 40 10 HGCBRN COc1cc2c(cc1C[C@H]1SC(=S)N(CCc3ccccc3)C1=O)OCO2 ZINC000008114114 569339627 /nfs/dbraw/zinc/33/96/27/569339627.db2.gz DVKHMICEYNSANW-GOSISDBHSA-N 0 0 401.509 3.438 40 10 HGCBRN COc1cc(C=C2SC(Nc3ccc(Cl)cc3)=NC2=O)ccc1OCC(N)=O ZINC000107714861 569360877 /nfs/dbraw/zinc/36/08/77/569360877.db2.gz FTFHNTJUOBBTAL-SXGWCWSVSA-N 0 0 417.874 3.295 40 10 HGCBRN O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3O)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000017837240 569366204 /nfs/dbraw/zinc/36/62/04/569366204.db2.gz HZUINGSLGSOXRQ-BDTNDASRSA-N 0 0 400.434 3.439 40 10 HGCBRN CN(Cc1cc(CC2(NCc3ccc(N(C)C)cc3)COC2)no1)Cc1ccccc1 ZINC000067898110 291235438 /nfs/dbraw/zinc/23/54/38/291235438.db2.gz USGRLESJRRKCCC-UHFFFAOYSA-N 0 0 420.557 3.474 40 10 biogenic,in-vitro HGCBRN COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)C1=O ZINC000408547997 557370769 /nfs/dbraw/zinc/37/07/69/557370769.db2.gz BPOFQUXCSGFCLR-XDHOZWIPSA-N 0 0 409.486 3.457 40 10 HGCBRN COC(=O)C1=C(C)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-] ZINC000408583808 557483060 /nfs/dbraw/zinc/48/30/60/557483060.db2.gz KLXQGXFQBVWBEK-WJDWOHSUSA-N 0 0 409.354 3.380 40 10 HGCBRN Cn1c(/C=C2/SC(=S)N(NC(=O)Cc3ccccc3)C2=O)nc2ccccc21 ZINC000005236056 557641016 /nfs/dbraw/zinc/64/10/16/557641016.db2.gz KJPSWLVKSUZFEZ-FOWTUZBSSA-N 0 0 408.508 3.048 40 10 HGCBRN CCC(=O)N1[C@@H](c2ccc(N(C)C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C ZINC000005945923 557681891 /nfs/dbraw/zinc/68/18/91/557681891.db2.gz JMFSDLBNXDEANR-JTSKRJEESA-N 0 0 415.559 3.391 40 10 HGCBRN COc1ccc(NC2=NC(=O)C(=C3c4ccccc4N(C(C)=O)C3=O)S2)c(OC)c1 ZINC000008821911 557810739 /nfs/dbraw/zinc/81/07/39/557810739.db2.gz YZPNYBMLIUVQHC-ZCXUNETKSA-N 0 0 423.450 3.050 40 10 HGCBRN O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000028336509 558699501 /nfs/dbraw/zinc/69/95/01/558699501.db2.gz BQJUKZDKSVOZKX-UHFFFAOYSA-N 0 0 413.543 3.001 40 10 HGCBRN COc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@@H]2C1=O ZINC000100884946 558800432 /nfs/dbraw/zinc/80/04/32/558800432.db2.gz ZGNWMGQGNCLURU-FKBYEOEOSA-N 0 0 416.433 3.452 40 10 HGCBRN CCOC(=O)c1ccc(N2C(=O)/C(=C\c3ccccc3O)C(C(=O)OC)=C2C)cc1 ZINC000409022403 560667053 /nfs/dbraw/zinc/66/70/53/560667053.db2.gz NFFLKSNGWZRIKK-AQTBWJFISA-N 0 0 407.422 3.446 40 10 HGCBRN COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=S)N(NC(=O)c2ccccc2)C1=O ZINC000409175708 560687089 /nfs/dbraw/zinc/68/70/89/560687089.db2.gz APKKSMJLVSCELZ-XNTDXEJSSA-N 0 0 415.452 3.150 40 10 HGCBRN CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(N=Nc4ccccc4)cc3)C(=O)[C@@H]12 ZINC000409278419 560705816 /nfs/dbraw/zinc/70/58/16/560705816.db2.gz DYHWWVNHNDKJDG-OYJAFSOVSA-N 0 0 417.421 3.478 40 10 HGCBRN CCN1C(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)NC1=S ZINC000409392748 560719302 /nfs/dbraw/zinc/71/93/02/560719302.db2.gz RPRYFQCYQZOQTM-XYOKQWHBSA-N 0 0 405.819 3.155 40 10 HGCBRN COc1ccc(N2CCN(C(=S)Nc3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000017091151 560865900 /nfs/dbraw/zinc/86/59/00/560865900.db2.gz QJUKPIBBTCIVRI-UHFFFAOYSA-N 0 0 417.531 3.240 40 10 HGCBRN O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc21 ZINC000223264628 568543365 /nfs/dbraw/zinc/54/33/65/568543365.db2.gz BDFXDWAJQGQNGP-UHFFFAOYSA-N 0 0 422.462 3.419 40 10 HGCBRN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccc(O)cc1 ZINC000223578333 568552167 /nfs/dbraw/zinc/55/21/67/568552167.db2.gz MQRBNYIHQATACF-RTWAWAEBSA-N 0 0 408.527 3.160 40 10 HGCBRN CCn1c(C)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21 ZINC000107934853 569353212 /nfs/dbraw/zinc/35/32/12/569353212.db2.gz TVMWRJCLCMXJJX-BOPFTXTBSA-N 0 0 407.426 3.442 40 10 HGCBRN COc1cccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)c1O ZINC000018020595 569383014 /nfs/dbraw/zinc/38/30/14/569383014.db2.gz QTHGDONZKVGCNF-ONTIZHBOSA-N 0 0 416.433 3.452 40 10 HGCBRN CCOc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc(Br)c1OC ZINC000041078357 520626321 /nfs/dbraw/zinc/62/63/21/520626321.db2.gz TTZBDHDRAVIFDD-NVMOYFHGSA-N 0 0 406.236 3.307 40 10 HGCBRN Cc1ccc(Sc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2[N+](=O)[O-])cc1 ZINC000032124935 525670921 /nfs/dbraw/zinc/67/09/21/525670921.db2.gz OFDWLQIHIVDVRR-UHFFFAOYSA-N 0 0 411.439 3.488 40 10 HGCBRN COc1cc(COc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)ccc1Cl ZINC000002784915 557388027 /nfs/dbraw/zinc/38/80/27/557388027.db2.gz YNBNZUFNMDEPFC-UHFFFAOYSA-N 0 0 414.845 3.361 40 10 HGCBRN O=C1C(=CNCCc2c[nH]cn2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000008769350 557806594 /nfs/dbraw/zinc/80/65/94/557806594.db2.gz QJOAAKZGKSIITQ-FLIBITNWSA-N 0 0 406.393 3.001 40 10 HGCBRN O=C1N/C(=C/c2ccc(N3CCCC3)c(F)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000013546714 558538135 /nfs/dbraw/zinc/53/81/35/558538135.db2.gz LWGUNNGWAWCPTO-LDADJPATSA-N 0 0 410.405 3.427 40 10 HGCBRN COc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)ccc1OCC(N)=O ZINC000013547850 558538335 /nfs/dbraw/zinc/53/83/35/558538335.db2.gz AERHDELYNNAOJI-YBEGLDIGSA-N 0 0 406.529 3.093 40 10 HGCBRN COc1cccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)c1O ZINC000101057769 558825971 /nfs/dbraw/zinc/82/59/71/558825971.db2.gz QTHGDONZKVGCNF-URVUXULASA-N 0 0 416.433 3.452 40 10 HGCBRN Cc1cc(CN(CCN2CCOCC2)Cc2cccnc2)c(C)n1-c1ccccn1 ZINC000019567597 558926833 /nfs/dbraw/zinc/92/68/33/558926833.db2.gz FFWJMEFABGKJLS-UHFFFAOYSA-N 0 0 405.546 3.219 40 10 HGCBRN CC1=NN(c2cccc3ccccc32)C(=O)/C1=C\NNS(=O)(=O)c1ccc(C)cc1 ZINC000100958975 559142275 /nfs/dbraw/zinc/14/22/75/559142275.db2.gz LKBYGYGFADBFAK-ZHZULCJRSA-N 0 0 420.494 3.238 40 10 HGCBRN O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1ccccc1F ZINC000102760903 559152613 /nfs/dbraw/zinc/15/26/13/559152613.db2.gz OOLATHWMEFKARF-HBMCJLEFSA-N 0 0 420.396 3.288 40 10 HGCBRN CC(=O)[C@@H](N=Nc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cccc2ccccc21 ZINC000104123708 559158279 /nfs/dbraw/zinc/15/82/79/559158279.db2.gz IEADFHIYHFNJGI-QNBCRBJRSA-N 0 0 410.455 3.167 40 10 HGCBRN COc1cccc(C(=O)Oc2ccc(/C=C3/C(=N)N4N=CSC4=NC3=O)cc2)c1 ZINC000033457413 559194076 /nfs/dbraw/zinc/19/40/76/559194076.db2.gz LDHAAQZUSGWSQH-CSCXBHOMSA-N 0 0 406.423 3.163 40 10 HGCBRN COc1ccc(/C=C2/SC(=O)N(CCCC(=O)N3CCOCC3)C2=S)cc1 ZINC000001050455 560555690 /nfs/dbraw/zinc/55/56/90/560555690.db2.gz QLTZUPZJGKMKQZ-DTQAZKPQSA-N 0 0 406.529 3.171 40 10 HGCBRN COC(=O)COc1ccc(/C=C2\C(=O)N(c3ccc(C)cc3)C(C)=C2C(=O)OC)cc1 ZINC000408868843 560648720 /nfs/dbraw/zinc/64/87/20/560648720.db2.gz NQXOZHFVGNBJLQ-MOSHPQCFSA-N 0 0 421.449 3.424 40 10 HGCBRN Cc1cc(C)cc(COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2Cl)c1 ZINC000408881712 560649849 /nfs/dbraw/zinc/64/98/49/560649849.db2.gz LWCKSVMTGLCQQM-UHFFFAOYSA-N 0 0 400.887 3.450 40 10 HGCBRN Cc1cccc(NC(=O)CN2C(=O)N/C(=C/C=C/c3ccc(N(C)C)cc3)C2=O)c1 ZINC000409095001 560674757 /nfs/dbraw/zinc/67/47/57/560674757.db2.gz ATZQTYJCNIJLNE-WTYNHFEKSA-N 0 0 404.470 3.149 40 10 HGCBRN CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(N2CCOCC2)cc1OC ZINC000409376729 560717815 /nfs/dbraw/zinc/71/78/15/560717815.db2.gz AMJRUTKZOXCJMX-LJQANCHMSA-N 0 0 415.515 3.300 40 10 HGCBRN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1Cl ZINC000006348203 560741091 /nfs/dbraw/zinc/74/10/91/560741091.db2.gz MDBWAKNRZLJUBT-BUYRESAOSA-N 0 0 406.822 3.100 40 10 HGCBRN COc1ccc(N2CCN(c3nc(C)c(Cc4ccccc4C)c(=O)[nH]3)CC2)cc1 ZINC000007496499 560751258 /nfs/dbraw/zinc/75/12/58/560751258.db2.gz GAAVUJFVDNMOEI-UHFFFAOYSA-N 0 0 404.514 3.313 40 10 HGCBRN COc1ccc(N2CCN([C@@H](c3nnnn3C(C)(C)C)c3ccc(F)cc3)CC2)cc1 ZINC000020139347 560881098 /nfs/dbraw/zinc/88/10/98/560881098.db2.gz BUNGGRIKQGEZNN-OAQYLSRUSA-N 0 0 424.524 3.487 40 10 HGCBRN Cc1cc(C(=O)NCc2ccc(N3CCCCC3)cc2)ccc1N(C)S(C)(=O)=O ZINC000222480420 568516460 /nfs/dbraw/zinc/51/64/60/568516460.db2.gz NBAYVYVUESLDFR-UHFFFAOYSA-N 0 0 415.559 3.311 40 10 HGCBRN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccc(O)cc1 ZINC000223578391 568552155 /nfs/dbraw/zinc/55/21/55/568552155.db2.gz MQRBNYIHQATACF-LEWJYISDSA-N 0 0 408.527 3.160 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)CC)cc2)cc1 ZINC000224750177 568595050 /nfs/dbraw/zinc/59/50/50/568595050.db2.gz VAGKLXVAPIQZJC-UHFFFAOYSA-N 0 0 403.548 3.249 40 10 HGCBRN CNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(N3CCCCC3)cc2)c1 ZINC000225413604 568635461 /nfs/dbraw/zinc/63/54/61/568635461.db2.gz TYGITGFERFBZFD-MRXNPFEDSA-N 0 0 401.532 3.076 40 10 HGCBRN C[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccc(N2CCCCC2)cc1 ZINC000225423368 568636766 /nfs/dbraw/zinc/63/67/66/568636766.db2.gz JQQWAUOGZZUEES-KRWDZBQOSA-N 0 0 415.559 3.418 40 10 HGCBRN CCc1ccc(N(CC(=O)NCc2ccc(N(CC)CC)cc2)S(C)(=O)=O)cc1 ZINC000225633709 568658815 /nfs/dbraw/zinc/65/88/15/568658815.db2.gz MRFWNMQROFRSCE-UHFFFAOYSA-N 0 0 417.575 3.178 40 10 HGCBRN COc1cc(N2CCCC2)nc(NC(=S)NCc2ccc(N3CCCC3)cc2)n1 ZINC000225951222 568688372 /nfs/dbraw/zinc/68/83/72/568688372.db2.gz XBOLERXXMMMXQZ-UHFFFAOYSA-N 0 0 412.563 3.172 40 10 HGCBRN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N1CCCC1 ZINC000001146287 568773922 /nfs/dbraw/zinc/77/39/22/568773922.db2.gz NJNYRMHTMPTUAJ-WJDWOHSUSA-N 0 0 404.513 3.019 40 10 HGCBRN COc1ccc2cc(/C=C3\SC(=S)N(N4CCOCC4)C3=O)c(Cl)nc2c1 ZINC000256055810 568774881 /nfs/dbraw/zinc/77/48/81/568774881.db2.gz VDDNKAUZETXZRQ-DHDCSXOGSA-N 0 0 421.931 3.345 40 10 HGCBRN CC1=NC(=O)N[C@@H](c2ccc(N3CCOCC3)cc2)C1Nc1cccc([N+](=O)[O-])c1 ZINC000102609769 568937118 /nfs/dbraw/zinc/93/71/18/568937118.db2.gz MXHYDGROPVEOBZ-FQEVSTJZSA-N 0 0 409.446 3.129 40 10 HGCBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N4CCCCC4)cc3)C2=O)o1 ZINC000005986101 569359695 /nfs/dbraw/zinc/35/96/95/569359695.db2.gz GXDRLCLFIQVCRW-AQTBWJFISA-N 0 0 409.442 3.149 40 10 HGCBRN CCOC(=O)[C@@H](C)n1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c2ccccc21 ZINC000033387113 569360201 /nfs/dbraw/zinc/36/02/01/569360201.db2.gz MJHFCVKKVABRSY-JPVKTXQWSA-N 0 0 403.438 3.227 40 10 HGCBRN COc1ccccc1NC(=O)COc1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000211963716 569361755 /nfs/dbraw/zinc/36/17/55/569361755.db2.gz QYSHFKHXNYXPCW-MHWRWJLKSA-N 0 0 400.481 3.202 40 10 HGCBRN Oc1ccccc1CN1C[C@H](O)C[C@H]1c1nc(Cc2ccc(F)cc2Cl)no1 ZINC000015675125 291246197 /nfs/dbraw/zinc/24/61/97/291246197.db2.gz PYXNYHUEPFPEHT-WBVHZDCISA-N 0 0 403.841 3.466 40 10 biogenic,in-vitro HGCBRN CN(C)c1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3)CC2)cc1 ZINC000020139421 522246104 /nfs/dbraw/zinc/24/61/04/522246104.db2.gz YTFVEVHYZKXMHK-QFIPXVFZSA-N 0 0 419.577 3.406 40 10 HGCBRN COc1ccc(N2CCN([C@H](c3nnnn3C(C)(C)C)c3ccccc3F)CC2)cc1 ZINC000020139728 524434605 /nfs/dbraw/zinc/43/46/05/524434605.db2.gz FFAKKXNGZUPMLV-NRFANRHFSA-N 0 0 424.524 3.487 40 10 HGCBRN Cc1ccc2nc(NCc3ccco3)c(/C=C3/SC(=S)N(C)C3=O)c(=O)n2c1 ZINC000001103797 557179788 /nfs/dbraw/zinc/17/97/88/557179788.db2.gz ZHMMXXWJZCDPKX-RIYZIHGNSA-N 0 0 412.496 3.039 40 10 HGCBRN O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)c(F)c2)C1=O)N1CCCC1 ZINC000408550880 557417287 /nfs/dbraw/zinc/41/72/87/557417287.db2.gz KNSDOCPMAIRZGH-QGOAFFKASA-N 0 0 417.506 3.475 40 10 HGCBRN O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O)N1CCCC1 ZINC000004933234 557614617 /nfs/dbraw/zinc/61/46/17/557614617.db2.gz BUSAYCONPJEVAH-SFQUDFHCSA-N 0 0 403.479 3.085 40 10 HGCBRN C[NH+](C)CCCNc1cccc2c1C(=O)c1cccc(NCCC[NH+](C)C)c1C2=O ZINC000005140437 557637878 /nfs/dbraw/zinc/63/78/78/557637878.db2.gz OHCRBHOFFJKSAZ-UHFFFAOYSA-N 0 0 408.546 3.189 40 10 HGCBRN CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OCc1ccccc1Cl ZINC000408737488 557799851 /nfs/dbraw/zinc/79/98/51/557799851.db2.gz SGYLRPRWPIBQIB-UHFFFAOYSA-N 0 0 416.886 3.232 40 10 HGCBRN CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3nnc(C)s3)C2=O)cc1 ZINC000008765600 557806111 /nfs/dbraw/zinc/80/61/11/557806111.db2.gz VQQGXMUZDYIANM-JYRVWZFOSA-N 0 0 420.541 3.085 40 10 HGCBRN COc1ccc(N2CCN(CC(=O)Nc3nc4ccc(OC)cc4s3)CC2)cc1 ZINC000036007093 557825404 /nfs/dbraw/zinc/82/54/04/557825404.db2.gz IIACZIQKQQVVMA-UHFFFAOYSA-N 0 0 412.515 3.074 40 10 HGCBRN CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(OCC)c(OC)c3)S2)CC1 ZINC000009188896 557826449 /nfs/dbraw/zinc/82/64/49/557826449.db2.gz TVOSKNOCCZOWTO-AQTBWJFISA-N 0 0 418.515 3.339 40 10 HGCBRN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000018091170 558830961 /nfs/dbraw/zinc/83/09/61/558830961.db2.gz BRPXBFGWZBBNCG-HKBOAZHASA-N 0 0 423.424 3.382 40 10 HGCBRN CCN(CC)c1ccc(CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 ZINC000056105697 558884810 /nfs/dbraw/zinc/88/48/10/558884810.db2.gz YJQVZCFOGHECMM-UHFFFAOYSA-N 0 0 401.532 3.138 40 10 HGCBRN C[C@H](NC(=O)c1cccc(CN2CCCC2=O)c1)c1ccc(N2CCOCC2)cc1 ZINC000019717227 558979731 /nfs/dbraw/zinc/97/97/31/558979731.db2.gz AJODKYQDMMLORZ-SFHVURJKSA-N 0 0 407.514 3.137 40 10 HGCBRN CC(=O)N1CCC2(CC1)C[C@@H](C(=O)NCc1ccc(N(C)C)cc1)c1ccccc1O2 ZINC000096156838 559100791 /nfs/dbraw/zinc/10/07/91/559100791.db2.gz JKNVVCGUTUQWEH-JOCHJYFZSA-N 0 0 421.541 3.316 40 10 HGCBRN O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102761540 559152590 /nfs/dbraw/zinc/15/25/90/559152590.db2.gz ZYLNGPQLLWQJDG-ACRUOGEOSA-N 0 0 420.396 3.288 40 10 HGCBRN CCS(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)CC1 ZINC000260507961 560640923 /nfs/dbraw/zinc/64/09/23/560640923.db2.gz PFAOGWVWRHFISK-ZWKOTPCHSA-N 0 0 421.607 3.162 40 10 HGCBRN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1Cc1ccccc1Cl ZINC000408867600 560648558 /nfs/dbraw/zinc/64/85/58/560648558.db2.gz LUIYXOJDJHUBHT-UHFFFAOYSA-N 0 0 400.887 3.244 40 10 HGCBRN Cn1c2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3C(F)(F)F)cc2n(C)c1=O ZINC000408970560 560659690 /nfs/dbraw/zinc/65/96/90/560659690.db2.gz BJNQBPSISMBLIC-UVTDQMKNSA-N 0 0 400.360 3.226 40 10 HGCBRN CCCOc1c(Br)cc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OC ZINC000409025503 560667878 /nfs/dbraw/zinc/66/78/78/560667878.db2.gz VYYXCHRCIOGBOJ-JYRVWZFOSA-N 0 0 413.293 3.353 40 10 HGCBRN CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(N4CCOCC4)cc3)c2C)N(C)C1=S ZINC000409147727 560683767 /nfs/dbraw/zinc/68/37/67/560683767.db2.gz NLRZIPIFTTYSOG-QNGOZBTKSA-N 0 0 424.570 3.350 40 10 HGCBRN Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(C(N)=O)cc1 ZINC000409240799 560700044 /nfs/dbraw/zinc/70/00/44/560700044.db2.gz PXKFIEADDCILCV-FYJGNVAPSA-N 0 0 414.465 3.286 40 10 HGCBRN CCOc1ccc(/C=C2\C(=O)N(Cc3cccnc3)C(C)=C2C(=O)OC)cc1OC ZINC000006935171 560746808 /nfs/dbraw/zinc/74/68/08/560746808.db2.gz VNYAYQBLNGHQLU-WQRHYEAKSA-N 0 0 408.454 3.362 40 10 HGCBRN CC(C)OC(=O)Cn1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c2ccccc21 ZINC000016575510 560860986 /nfs/dbraw/zinc/86/09/86/560860986.db2.gz VVPPSTWLJMCWTO-UNOMPAQXSA-N 0 0 403.438 3.054 40 10 HGCBRN C[C@H](NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260577524 560869404 /nfs/dbraw/zinc/86/94/04/560869404.db2.gz BHFQACFUBDFDGJ-YHDSQAASSA-N 0 0 423.557 3.441 40 10 HGCBRN COc1ccc(N2CCN([C@@H](c3nnnn3C(C)C)c3ccccc3OC)CC2)cc1 ZINC000019454683 560873135 /nfs/dbraw/zinc/87/31/35/560873135.db2.gz RVDKIBOECZXVJZ-JOCHJYFZSA-N 0 0 422.533 3.183 40 10 HGCBRN Nc1c(Br)cc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1Br ZINC000004794079 568420647 /nfs/dbraw/zinc/42/06/47/568420647.db2.gz RFUAVFVYQXLPRN-YJNRSYRUSA-N 0 0 412.081 3.105 40 10 HGCBRN C[C@@H](NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)c1ccc(N2CCC(C)CC2)cc1 ZINC000219018786 568485998 /nfs/dbraw/zinc/48/59/98/568485998.db2.gz ZIWBBZRTTCJSQD-QIJUGHKUSA-N 0 0 423.557 3.441 40 10 HGCBRN Cc1c(C(=O)NCc2ccc(N3CCCCC3)cc2)cccc1N(C)S(C)(=O)=O ZINC000222438707 568515754 /nfs/dbraw/zinc/51/57/54/568515754.db2.gz QUJKBUOVDOFRIH-UHFFFAOYSA-N 0 0 415.559 3.311 40 10 HGCBRN CCS(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(N3CCC(C)CC3)cc2)CC1 ZINC000222622857 568521155 /nfs/dbraw/zinc/52/11/55/568521155.db2.gz ZIEAJXXZXGVPDB-SFHVURJKSA-N 0 0 421.607 3.162 40 10 HGCBRN Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000033746563 569360492 /nfs/dbraw/zinc/36/04/92/569360492.db2.gz XBEMNKANMOYWRN-ODLFYWEKSA-N 0 0 401.422 3.284 40 10 HGCBRN CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)c(Cl)c1 ZINC000020489533 525216814 /nfs/dbraw/zinc/21/68/14/525216814.db2.gz VRSSKDGNVLKOOE-UHFFFAOYSA-N 0 0 407.923 3.242 40 10 HGCBRN COC(=O)[C@@H](Sc1ccccc1N)[C@@H]1SC(=S)N(Cc2ccccc2)C1=O ZINC000001567365 557272945 /nfs/dbraw/zinc/27/29/45/557272945.db2.gz LWPUVMFRRQVRAK-HOTGVXAUSA-N 0 0 418.565 3.332 40 10 HGCBRN COc1cc([C@H](Nc2ncccn2)c2cc3c(cc2O)OCO3)cc(OC)c1OC ZINC000003053393 557443488 /nfs/dbraw/zinc/44/34/88/557443488.db2.gz YPOUNHHTZWEASN-IBGZPJMESA-N 0 0 411.414 3.138 40 10 HGCBRN CCN(CC)CC(=O)Nc1cccc2c1C(=O)c1c(O)c3ccccc3c(O)c1C2=O ZINC000005105416 557636758 /nfs/dbraw/zinc/63/67/58/557636758.db2.gz WYOPNCPSADKLRD-UHFFFAOYSA-N 0 0 418.449 3.307 40 10 HGCBRN COc1ccc(C(=O)NN2C(=O)/C(=C\c3nc4ccccc4[nH]3)SC2=S)cc1 ZINC000005236048 557640956 /nfs/dbraw/zinc/64/09/56/557640956.db2.gz TUWIBRGPCOTHJL-XNTDXEJSSA-N 0 0 410.480 3.118 40 10 HGCBRN C[C@@H](C(=O)NCc1ccc(N2CCCCC2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000013675889 558564426 /nfs/dbraw/zinc/56/44/26/558564426.db2.gz UWYNLNOKLBWJBO-SFHVURJKSA-N 0 0 415.559 3.148 40 10 HGCBRN O=C1[C@@H]2[C@H](c3ccccc3O)N(c3ccccc3)O[C@@H]2C(=O)N1Cc1ccccc1 ZINC000100901366 558802520 /nfs/dbraw/zinc/80/25/20/558802520.db2.gz HZUINGSLGSOXRQ-FSSWDIPSSA-N 0 0 400.434 3.439 40 10 HGCBRN C[C@@H](NC(=O)c1cccc(CN2CCCC2=O)c1)c1ccc(N2CCOCC2)cc1 ZINC000019717226 558979756 /nfs/dbraw/zinc/97/97/56/558979756.db2.gz AJODKYQDMMLORZ-GOSISDBHSA-N 0 0 407.514 3.137 40 10 HGCBRN COc1cc(/C=C2\SC(=S)N(C)C2=O)cc(I)c1OC ZINC000049476844 559178948 /nfs/dbraw/zinc/17/89/48/559178948.db2.gz KYPZGBZJCCNHAY-POHAHGRESA-N 0 0 421.281 3.139 40 10 HGCBRN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(OCC(=O)Nc2ccccc2)cc1 ZINC000408780075 560640927 /nfs/dbraw/zinc/64/09/27/560640927.db2.gz RKNITQWIABPSLW-UYRXBGFRSA-N 0 0 406.438 3.007 40 10 HGCBRN Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000408964342 560658861 /nfs/dbraw/zinc/65/88/61/560658861.db2.gz QXMYECGTUHAQIM-DEDYPNTBSA-N 0 0 400.438 3.464 40 10 HGCBRN CCOC(=O)COc1ccc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000409083683 560674030 /nfs/dbraw/zinc/67/40/30/560674030.db2.gz OLUJGMXNOOWWTF-CCAPLTMGSA-N 0 0 407.513 3.009 40 10 HGCBRN CCOC(=O)COc1ccccc1/C=C1\SC(NC(=O)c2ccccc2)=NC1=O ZINC000409132598 560680581 /nfs/dbraw/zinc/68/05/81/560680581.db2.gz KFWVLKBIUVHLRV-ATVHPVEESA-N 0 0 410.451 3.029 40 10 HGCBRN CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1 ZINC000409134955 560682252 /nfs/dbraw/zinc/68/22/52/560682252.db2.gz OVQUWTMVDAHVQX-ATVHPVEESA-N 0 0 410.451 3.029 40 10 HGCBRN CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(N2CCOCC2)cc1OC ZINC000409376728 560717855 /nfs/dbraw/zinc/71/78/55/560717855.db2.gz AMJRUTKZOXCJMX-IBGZPJMESA-N 0 0 415.515 3.300 40 10 HGCBRN O=C1[C@@H]2[C@H](c3ccc(O)c(O)c3)N(c3ccccc3)O[C@@H]2C(=O)N1Cc1ccccc1 ZINC000101179907 560728218 /nfs/dbraw/zinc/72/82/18/560728218.db2.gz VWXGOXBOHRFSEE-FSSWDIPSSA-N 0 0 416.433 3.145 40 10 HGCBRN O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCc1ccc(N2CCOCC2)cc1 ZINC000010113464 560764254 /nfs/dbraw/zinc/76/42/54/560764254.db2.gz KDUKSMXMLSSVFJ-UHFFFAOYSA-N 0 0 415.342 3.450 40 10 HGCBRN O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000013787570 560827825 /nfs/dbraw/zinc/82/78/25/560827825.db2.gz VWXGOXBOHRFSEE-FKBYEOEOSA-N 0 0 416.433 3.145 40 10 HGCBRN COc1ccc(NC(=O)COc2ccc(C=C3SC(=S)NC3=O)cc2)cc1 ZINC000015055985 560852320 /nfs/dbraw/zinc/85/23/20/560852320.db2.gz VZINCCBIVBPNKW-YBEGLDIGSA-N 0 0 400.481 3.202 40 10 HGCBRN CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(N3CCC[C@H](C)C3)cc2)cc1 ZINC000260572547 560869177 /nfs/dbraw/zinc/86/91/77/560869177.db2.gz BDQPRLWQBUQWNM-INIZCTEOSA-N 0 0 401.532 3.360 40 10 HGCBRN COc1ccc(N2CCOCC2)c(NC(=O)COc2ccc(Br)cc2)c1 ZINC000020528666 568443265 /nfs/dbraw/zinc/44/32/65/568443265.db2.gz XRUYGEXVTPRETF-UHFFFAOYSA-N 0 0 421.291 3.312 40 10 HGCBRN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ncccc1C ZINC000223584373 568552390 /nfs/dbraw/zinc/55/23/90/568552390.db2.gz GVIXUSQSWSGSGN-VQTJNVASSA-N 0 0 407.543 3.157 40 10 HGCBRN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCO)c(C)n1-c1ccccn1 ZINC000223607674 568553289 /nfs/dbraw/zinc/55/32/89/568553289.db2.gz ZUJFIFVOTLXDDB-RTWAWAEBSA-N 0 0 407.543 3.239 40 10 HGCBRN CCOC(=O)c1ccc(NC(=S)NCc2ccc(N3CCOCC3)cc2)c(C)c1 ZINC000225421302 568636423 /nfs/dbraw/zinc/63/64/23/568636423.db2.gz HLZVPXIGQLLSMU-UHFFFAOYSA-N 0 0 413.543 3.495 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000225573400 568652889 /nfs/dbraw/zinc/65/28/89/568652889.db2.gz ZTNCQFMEAXMXIR-UHFFFAOYSA-N 0 0 415.559 3.247 40 10 HGCBRN COc1ccc(N2CCN(C(=O)c3snnc3-c3cccc(OC)c3)CC2)cc1 ZINC000225767538 568672528 /nfs/dbraw/zinc/67/25/28/568672528.db2.gz ONRMWTZEVHAPGZ-UHFFFAOYSA-N 0 0 410.499 3.185 40 10 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/nfs/dbraw/zinc/35/43/50/132354350.db2.gz DALUSHZCTPFKMV-UHFFFAOYSA-N 0 0 407.562 3.165 40 10 HGCBRN COc1cc(/C=C2\SC(=S)N(C(C)C)C2=O)ccc1OCC(=O)N1CCCC1 ZINC000408571954 557469213 /nfs/dbraw/zinc/46/92/13/557469213.db2.gz DMWNKQGGEGXQRP-BOPFTXTBSA-N 0 0 420.556 3.306 40 10 HGCBRN CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc3c(c2)OCO3)ccc1OCC ZINC000408585355 557488668 /nfs/dbraw/zinc/48/86/68/557488668.db2.gz FLHYSVFKXNRGQU-UHFFFAOYSA-N 0 0 408.432 3.183 40 10 HGCBRN CN1C(=O)/C(=C/c2ccc(C(=O)N(CCO)Cc3ccccc3)cc2)SC1=S ZINC000005374698 557648484 /nfs/dbraw/zinc/64/84/84/557648484.db2.gz BSXMWHVMHFUCQB-AQTBWJFISA-N 0 0 412.536 3.152 40 10 HGCBRN CC1(C)CC(=O)C(C(c2cccc(O)c2O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000008716829 557801766 /nfs/dbraw/zinc/80/17/66/557801766.db2.gz MQECCVSOXCCXSI-UHFFFAOYSA-N 0 0 400.471 3.330 40 10 in-vitro HGCBRN COC(=O)c1ccc(CS(=O)(=O)NCc2ccc(N3CCCCC3)cc2)cc1 ZINC000020034680 558324567 /nfs/dbraw/zinc/32/45/67/558324567.db2.gz GKYFTZFZMSTNAE-UHFFFAOYSA-N 0 0 402.516 3.083 40 10 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ZINC000206888591 569361503 /nfs/dbraw/zinc/36/15/03/569361503.db2.gz PYUNDWUISXBIMA-XNTDXEJSSA-N 0 0 415.452 3.150 40 10 HGCBRN COc1ccc([C@H](c2nnnn2C(C)C)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000020140484 525380730 /nfs/dbraw/zinc/38/07/30/525380730.db2.gz VMAPVFHWZBWBQO-JOCHJYFZSA-N 0 0 422.533 3.183 40 10 HGCBRN N=C1/C(=C/c2cccn2-c2nnc(-c3ccccc3)s2)C(=O)N=C2SC=NN21 ZINC000041076634 526837434 /nfs/dbraw/zinc/83/74/34/526837434.db2.gz WLOMSGNXXLQSBJ-KWWXOIQGSA-N 0 0 405.468 3.245 40 10 HGCBRN Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)NC3=NCCS3)C2=O)cc1 ZINC000001179596 557229639 /nfs/dbraw/zinc/22/96/39/557229639.db2.gz GQVSWNNHEPPWRK-SDNWHVSQSA-N 0 0 405.570 3.195 40 10 HGCBRN COc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)c1OC ZINC000001190790 557236246 /nfs/dbraw/zinc/23/62/46/557236246.db2.gz QTQPPROTOCUJAM-RVDMUPIBSA-N 0 0 400.481 3.250 40 10 HGCBRN CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@H]1c1cc(Br)ccc1O ZINC000003189099 557454317 /nfs/dbraw/zinc/45/43/17/557454317.db2.gz DCNCYPGTIVCORD-KRWDZBQOSA-N 0 0 417.259 3.483 40 10 HGCBRN CC[NH+](CC)CCC[C@@H](C)NC(=O)c1ccc2c(c1[O-])C(=O)c1ccccc1C2=O ZINC000005846939 557677206 /nfs/dbraw/zinc/67/72/06/557677206.db2.gz SDOGGPXXQRCOGV-OAHLLOKOSA-N 0 0 408.498 3.408 40 10 HGCBRN O=c1[nH]c(-c2ccccn2)nc2c1CCN(Cc1ccc(N3CCCC3)c(F)c1)C2 ZINC000012120693 558330570 /nfs/dbraw/zinc/33/05/70/558330570.db2.gz VBFZFYBKCRNSAS-UHFFFAOYSA-N 0 0 405.477 3.130 40 10 HGCBRN O=C(NN1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S)c1ccc(O)cc1 ZINC000016929800 558809334 /nfs/dbraw/zinc/80/93/34/558809334.db2.gz GEMLUKOFHJZCLZ-YVLHZVERSA-N 0 0 410.476 3.257 40 10 HGCBRN COc1ccc(N2CCN([C@@H](c3nnnn3CCc3ccccc3)C(C)C)CC2)cc1 ZINC000057671873 558889696 /nfs/dbraw/zinc/88/96/96/558889696.db2.gz OYLYCFUSDUNROE-HSZRJFAPSA-N 0 0 420.561 3.444 40 10 HGCBRN COc1ccc(C2(C(=O)N[C@H](C)c3ccc(N4CCOCC4)cc3)CCOCC2)cc1 ZINC000019661475 558952532 /nfs/dbraw/zinc/95/25/32/558952532.db2.gz USOUCRVCUKRRKT-LJQANCHMSA-N 0 0 424.541 3.457 40 10 HGCBRN COc1ccc(C2=NN(c3ccc(OC)cc3)C(=O)C2=C(C)NC[C@@H]2CCCO2)cc1 ZINC000101834292 559147989 /nfs/dbraw/zinc/14/79/89/559147989.db2.gz DCIGWWCMBOVBQA-IFRHDIGASA-N 0 0 421.497 3.497 40 10 HGCBRN CN(C)c1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CC2)cc1 ZINC000004858821 560612471 /nfs/dbraw/zinc/61/24/71/560612471.db2.gz MYAFZVGVKIARIQ-IBGZPJMESA-N 0 0 413.547 3.009 40 10 HGCBRN CCOc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OCC(N)=O ZINC000408963377 560658699 /nfs/dbraw/zinc/65/86/99/560658699.db2.gz NROCCHZEFDNRKB-GZTJUZNOSA-N 0 0 414.508 3.355 40 10 HGCBRN O=C1N/C(=C\c2ccc(N3CCOCC3)c(F)c2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000409129315 560681496 /nfs/dbraw/zinc/68/14/96/560681496.db2.gz GGJNBDRGICOPFO-PDGQHHTCSA-N 0 0 415.852 3.409 40 10 HGCBRN CCN1C(=O)/C(=C/c2cn(CC(=O)NCCOC)c3ccccc23)c2ccccc21 ZINC000409207298 560691374 /nfs/dbraw/zinc/69/13/74/560691374.db2.gz RLISZRRUXSPDGO-XSFVSMFZSA-N 0 0 403.482 3.311 40 10 HGCBRN CCOc1cc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)ccc1OCC(C)C ZINC000409201405 560692937 /nfs/dbraw/zinc/69/29/37/560692937.db2.gz MLWMMYRWQDUQIC-SXGWCWSVSA-N 0 0 409.529 3.494 40 10 HGCBRN CCOC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)cc2OC)C1=O ZINC000409240551 560700008 /nfs/dbraw/zinc/70/00/08/560700008.db2.gz LGEGFWIDRMBLNZ-GZTJUZNOSA-N 0 0 404.488 3.285 40 10 HGCBRN CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)NC1=S ZINC000409389873 560720647 /nfs/dbraw/zinc/72/06/47/560720647.db2.gz AVQGFCMRDKKYEO-FLIBITNWSA-N 0 0 405.819 3.155 40 10 HGCBRN CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000057670959 568494962 /nfs/dbraw/zinc/49/49/62/568494962.db2.gz URRKRBNIMXJRKB-QFIPXVFZSA-N 0 0 422.533 3.012 40 10 HGCBRN COc1ccc(-c2ncc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c(C)n2)cc1 ZINC000223145101 568539385 /nfs/dbraw/zinc/53/93/85/568539385.db2.gz UCQTWHFNNXKRKQ-UHFFFAOYSA-N 0 0 418.497 3.432 40 10 HGCBRN COC(=O)c1ccc(C)c(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)c1 ZINC000223863738 568561217 /nfs/dbraw/zinc/56/12/17/568561217.db2.gz NZVUGDHQADZPGK-UHFFFAOYSA-N 0 0 402.516 3.250 40 10 HGCBRN COc1ccc(N2CCN(S(=O)(=O)c3ccc4cc(OC)ccc4c3)CC2)cc1 ZINC000224571305 568585765 /nfs/dbraw/zinc/58/57/65/568585765.db2.gz GIJUQQMODKMKSC-UHFFFAOYSA-N 0 0 412.511 3.368 40 10 HGCBRN COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-] ZINC000059435787 568704141 /nfs/dbraw/zinc/70/41/41/568704141.db2.gz LSSDPEVNPGCFCV-PDGQHHTCSA-N 0 0 408.410 3.476 40 10 HGCBRN CNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)c1 ZINC000260907929 568743984 /nfs/dbraw/zinc/74/39/84/568743984.db2.gz UINILNVMSWHSLE-IRXDYDNUSA-N 0 0 415.559 3.322 40 10 HGCBRN O=C(NN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)SC1=S)c1ccc(F)cc1 ZINC000054360633 569072225 /nfs/dbraw/zinc/07/22/25/569072225.db2.gz FTMOGZRWVGYDSN-YBEGLDIGSA-N 0 0 416.455 3.143 40 10 HGCBRN COC(=O)C1=C(C)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1ccc(O)c(OC)c1 ZINC000006202293 569359850 /nfs/dbraw/zinc/35/98/50/569359850.db2.gz IITAQYNIMIYVST-YBEGLDIGSA-N 0 0 410.382 3.186 40 10 HGCBRN COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(OC)c1 ZINC000208234132 569361498 /nfs/dbraw/zinc/36/14/98/569361498.db2.gz VANIZNBCALXQKG-MHWRWJLKSA-N 0 0 400.481 3.250 40 10 HGCBRN COc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1ccccc1 ZINC000041078426 521959323 /nfs/dbraw/zinc/95/93/23/521959323.db2.gz FMQOWBYXPRLKHN-YPCMJIQLSA-N 0 0 403.394 3.365 40 10 HGCBRN COC(=O)[C@H](Sc1ccccc1N)[C@H]1SC(=S)N(Cc2ccccc2)C1=O ZINC000001567366 557272930 /nfs/dbraw/zinc/27/29/30/557272930.db2.gz LWPUVMFRRQVRAK-HZPDHXFCSA-N 0 0 418.565 3.332 40 10 HGCBRN COC(=O)C1=C(C)N(C)C2=S=C(c3ccccc3)C(=O)N2[C@H]1c1ccc(OC)cc1 ZINC000584905975 558832324 /nfs/dbraw/zinc/83/23/24/558832324.db2.gz PGOQDICSCPGGOA-IBGZPJMESA-N 0 0 422.506 3.012 40 10 HGCBRN COC(=O)C1=C(C)N(C)C2=S=C(c3ccccc3)C(=O)N2[C@H]1c1cccc(OC)c1 ZINC000584905977 558832330 /nfs/dbraw/zinc/83/23/30/558832330.db2.gz PVKLGNGJYPJJOK-IBGZPJMESA-N 0 0 422.506 3.012 40 10 HGCBRN CCN(CC)c1ccc(CN2CCc3c(nc(-c4ccccn4)[nH]c3=O)C2)c(OC)c1 ZINC000072336792 558937457 /nfs/dbraw/zinc/93/74/57/558937457.db2.gz LVXVHNVFSORXBY-UHFFFAOYSA-N 0 0 419.529 3.245 40 10 HGCBRN COc1ccc(CCNc2c(-c3ccc(O)c(O)c3)nc3cnccn32)cc1OC ZINC000072341947 558940024 /nfs/dbraw/zinc/94/00/24/558940024.db2.gz UOVAUTMQJDOBOF-UHFFFAOYSA-N 0 0 406.442 3.479 40 10 HGCBRN COc1ccc(CCNC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1OC ZINC000100309621 559134027 /nfs/dbraw/zinc/13/40/27/559134027.db2.gz SVBZWDUCHAFMKO-AQTBWJFISA-N 0 0 410.430 3.051 40 10 HGCBRN C[C@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000033545427 559209456 /nfs/dbraw/zinc/20/94/56/559209456.db2.gz JAZNXQBSLTZQLN-COOUDCDJSA-N 0 0 418.565 3.402 40 10 HGCBRN CCc1nnc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3)SC2=S)s1 ZINC000005005470 560620608 /nfs/dbraw/zinc/62/06/08/560620608.db2.gz OUNJHKRZRSSQKN-ZRDIBKRKSA-N 0 0 404.542 3.331 40 10 HGCBRN CCS(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)C1 ZINC000260507620 560640161 /nfs/dbraw/zinc/64/01/61/560640161.db2.gz NATMTAJKEOTYID-GGPKGHCWSA-N 0 0 421.607 3.162 40 10 HGCBRN CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)C(C(=O)OC)=C1C ZINC000408866145 560648447 /nfs/dbraw/zinc/64/84/47/560648447.db2.gz GRPLTVUTDOANEC-ZHZULCJRSA-N 0 0 420.465 3.397 40 10 HGCBRN CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1Cc1cccc(F)c1 ZINC000408871694 560649001 /nfs/dbraw/zinc/64/90/01/560649001.db2.gz ZDNBKZALSJUTAN-UHFFFAOYSA-N 0 0 402.809 3.218 40 10 HGCBRN Cc1cc(C)cc(COc2ccc(Cl)cc2C=C2C(=O)NC(=S)NC2=O)c1 ZINC000408879619 560649382 /nfs/dbraw/zinc/64/93/82/560649382.db2.gz HFFHLQRSMBTZNF-UHFFFAOYSA-N 0 0 400.887 3.450 40 10 HGCBRN O=C(CN1C(=O)S/C(=C/c2ccc(O)c(O)c2)C1=O)Nc1cccc(Cl)c1 ZINC000409151999 560684240 /nfs/dbraw/zinc/68/42/40/560684240.db2.gz IYNQQUUSIRQFST-VIZOYTHASA-N 0 0 404.831 3.426 40 10 HGCBRN CCOc1ccc(Br)cc1/C=C1\SC(=S)N(CC(=O)OC)C1=O ZINC000409212131 560695545 /nfs/dbraw/zinc/69/55/45/560695545.db2.gz PHOHZOSZBUFGNU-GHXNOFRVSA-N 0 0 416.318 3.222 40 10 HGCBRN COc1ccccc1N1C(=O)/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)SC1=S ZINC000409340122 560711097 /nfs/dbraw/zinc/71/10/97/560711097.db2.gz QTLVRQUBSPELRU-GZTJUZNOSA-N 0 0 411.508 3.291 40 10 HGCBRN COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccccc4C)CC3)CC2)cc1 ZINC000000780412 568417261 /nfs/dbraw/zinc/41/72/61/568417261.db2.gz NAXTYZPKMWZSEK-UHFFFAOYSA-N 0 0 421.541 3.205 40 10 HGCBRN CCOc1ccc(C(=O)Nc2cc(OC)ccc2N2CCOCC2)cc1[N+](=O)[O-] ZINC000020528494 568443289 /nfs/dbraw/zinc/44/32/89/568443289.db2.gz WEEYUFVHCHKGNF-UHFFFAOYSA-N 0 0 401.419 3.091 40 10 HGCBRN CCN(c1ccc(C(=O)NCc2ccc(N3CCCCC3)cc2)cc1)S(C)(=O)=O ZINC000218778995 568483537 /nfs/dbraw/zinc/48/35/37/568483537.db2.gz BVZOQFJANMHZGS-UHFFFAOYSA-N 0 0 415.559 3.393 40 10 HGCBRN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccccc1O ZINC000223578126 568552172 /nfs/dbraw/zinc/55/21/72/568552172.db2.gz VPFBDEYXZHUBFH-LEWJYISDSA-N 0 0 408.527 3.160 40 10 HGCBRN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccc(C)cn1 ZINC000223584578 568552410 /nfs/dbraw/zinc/55/24/10/568552410.db2.gz QDBLISWQKNTSOY-RTWAWAEBSA-N 0 0 407.543 3.157 40 10 HGCBRN CN(C)c1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1 ZINC000224073708 568568579 /nfs/dbraw/zinc/56/85/79/568568579.db2.gz QHEBMQDNCKJGEA-UHFFFAOYSA-N 0 0 409.511 3.483 40 10 HGCBRN C[C@@H]1CCCN(c2ccc(CNC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)C1 ZINC000225423948 568636952 /nfs/dbraw/zinc/63/69/52/568636952.db2.gz AZMLCRLAVSSJSD-QGZVFWFLSA-N 0 0 415.559 3.103 40 10 HGCBRN C[C@H]1CCCN(c2ccc(CNC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)C1 ZINC000225423990 568637046 /nfs/dbraw/zinc/63/70/46/568637046.db2.gz AZMLCRLAVSSJSD-KRWDZBQOSA-N 0 0 415.559 3.103 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 ZINC000225576406 568653305 /nfs/dbraw/zinc/65/33/05/568653305.db2.gz JYQGNQUNYXPZPR-UHFFFAOYSA-N 0 0 417.575 3.232 40 10 HGCBRN CCn1c2ccc(S(=O)(=O)NCc3ccc(N4CCCC4)cc3)cc2sc1=O ZINC000225692657 568664809 /nfs/dbraw/zinc/66/48/09/568664809.db2.gz UKDMBVHASLKWFL-UHFFFAOYSA-N 0 0 417.556 3.162 40 10 HGCBRN COc1ccc(Cl)cc1-n1c(C)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1C ZINC000059139643 568701738 /nfs/dbraw/zinc/70/17/38/568701738.db2.gz DQJHIHFCHRGDLN-UHFFFAOYSA-N 0 0 417.918 3.355 40 10 HGCBRN CC1=NC(=O)N[C@H](c2ccc(N3CCOCC3)cc2)C1Nc1cccc([N+](=O)[O-])c1 ZINC000102609771 568937218 /nfs/dbraw/zinc/93/72/18/568937218.db2.gz MXHYDGROPVEOBZ-HXUWFJFHSA-N 0 0 409.446 3.129 40 10 HGCBRN Nc1ccc(N(C(c2ccccc2)c2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575422765 569026266 /nfs/dbraw/zinc/02/62/66/569026266.db2.gz WLIBIMPWGOAEAQ-VXKWHMMOSA-N 0 0 408.523 3.023 40 10 HGCBRN CC(=O)NC1=NC(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(C)cc3)c2)S1 ZINC000033738490 569360506 /nfs/dbraw/zinc/36/05/06/569360506.db2.gz HSKGWESDYIRQHZ-WQRHYEAKSA-N 0 0 409.467 3.119 40 10 HGCBRN O=C(CN1C(=O)S/C(=C\c2ccc(N3CCCC3)c(F)c2)C1=O)N1CCCCC1 ZINC000034869540 569360572 /nfs/dbraw/zinc/36/05/72/569360572.db2.gz LALOFGMTAARCIP-AQTBWJFISA-N 0 0 417.506 3.475 40 10 HGCBRN COc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c([N+](=O)[O-])c1 ZINC000107859031 569361071 /nfs/dbraw/zinc/36/10/71/569361071.db2.gz IDKRSHSGVRHTQM-UHFFFAOYSA-N 0 0 420.809 3.127 40 10 HGCBRN CN(C)c1ccc(CN2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccncc3)no2)cc1 ZINC000015675636 291235403 /nfs/dbraw/zinc/23/54/03/291235403.db2.gz MCBRRAWFJYTGOS-FQEVSTJZSA-N 0 0 401.474 3.220 40 10 biogenic,in-vitro HGCBRN CC(C)(C)c1cc2nc3c(c(=O)n2[n-]1)C[N@H+](Cc1ccc(N2CCOCC2)cc1)CC3 ZINC000012142905 132354832 /nfs/dbraw/zinc/35/48/32/132354832.db2.gz DVKXUIXLJZUDMG-UHFFFAOYSA-N 0 0 421.545 3.127 40 10 HGCBRN Cc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1CCOc1cccc(C)c1 ZINC000041077960 525689202 /nfs/dbraw/zinc/68/92/02/525689202.db2.gz LUIHYVVVSGQOSF-UHFFFAOYSA-N 0 0 419.506 3.251 40 10 HGCBRN COc1cccc(C(=O)Oc2ccc(/C=C3\C(=N)N4OC(C)=CC4=NC3=O)cc2)c1 ZINC000041078393 525840813 /nfs/dbraw/zinc/84/08/13/525840813.db2.gz YCWXGVHMMXUBRI-FNGBSHHDSA-N 0 0 403.394 3.365 40 10 HGCBRN COc1cccc(/C=C2\SC(N3CCN(c4ccccc4F)CC3)=NC2=O)c1O ZINC000009189265 537077840 /nfs/dbraw/zinc/07/78/40/537077840.db2.gz QDPIYZQXTUQASV-AQTBWJFISA-N 0 0 413.474 3.332 40 10 HGCBRN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CC(=O)NC2=NCCS2)C1=O ZINC000004745638 557591949 /nfs/dbraw/zinc/59/19/49/557591949.db2.gz SGOUUBUNXMLSHK-FNIWZSMSSA-N 0 0 403.554 3.053 40 10 HGCBRN Cc1cc([N+](=O)[O-])c(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)cc1Cl ZINC000408718531 557761190 /nfs/dbraw/zinc/76/11/90/557761190.db2.gz VSFYDIYFYVXCKU-UHFFFAOYSA-N 0 0 403.778 3.250 40 10 HGCBRN CCOC(=O)c1ccccc1NC(=O)C[C@@H]1SC(=S)N(Cc2ccco2)C1=O ZINC000009189407 557826882 /nfs/dbraw/zinc/82/68/82/557826882.db2.gz KVIHQJJKGDHXNJ-HNNXBMFYSA-N 0 0 418.496 3.214 40 10 HGCBRN Cc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O ZINC000009264350 557833801 /nfs/dbraw/zinc/83/38/01/557833801.db2.gz JZUMEDXOPZUMDB-CPNJWEJPSA-N 0 0 422.460 3.266 40 10 HGCBRN CS(=O)(=O)c1cnc(-c2cccnc2)nc1C1CCN(Cc2ccccc2O)CC1 ZINC000012133108 558333335 /nfs/dbraw/zinc/33/33/35/558333335.db2.gz UACVAYRXVZUVLM-UHFFFAOYSA-N 0 0 424.526 3.027 40 10 HGCBRN CCn1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc(OC)ccc21 ZINC000022235928 558470506 /nfs/dbraw/zinc/47/05/06/558470506.db2.gz MWTIUXHBOGQGPD-UHFFFAOYSA-N 0 0 421.497 3.001 40 10 HGCBRN O=S(=O)(NCc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl ZINC000013668677 558560578 /nfs/dbraw/zinc/56/05/78/558560578.db2.gz SBDNBSCRUVTELF-UHFFFAOYSA-N 0 0 401.315 3.309 40 10 HGCBRN Cc1ccc(C(=O)N[C@@H](C)c2ccc(N3CCOCC3)cc2)cc1N1CCOCC1 ZINC000019716622 558978705 /nfs/dbraw/zinc/97/87/05/558978705.db2.gz CNPDGQBRAPUODV-IBGZPJMESA-N 0 0 409.530 3.159 40 10 HGCBRN [O-]c1c(C[N@H+]2C[C@H](c3ccc(Cl)cc3)[C@@H](O)[C@H]2CO)cccc1C(F)(F)F ZINC000585292767 559124441 /nfs/dbraw/zinc/12/44/41/559124441.db2.gz NTCCBCAWPYCJOB-QGPMSJSTSA-N 0 0 401.812 3.386 40 10 HGCBRN COCCCNC(C)=C1C(=O)N(c2ccc(OC)cc2)N=C1c1ccc(OC)cc1 ZINC000101834345 559147962 /nfs/dbraw/zinc/14/79/62/559147962.db2.gz XHSBSJUHIAEZTG-LTGZKZEYSA-N 0 0 409.486 3.355 40 10 HGCBRN CC(NCCCN1CCOCC1)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000101834217 559147981 /nfs/dbraw/zinc/14/79/81/559147981.db2.gz IOFXHVOUKVMSKF-ZBJSNUHESA-N 0 0 404.514 3.023 40 10 HGCBRN C[C@@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000033545426 559209506 /nfs/dbraw/zinc/20/95/06/559209506.db2.gz JAZNXQBSLTZQLN-IEMQHYRPSA-N 0 0 418.565 3.402 40 10 HGCBRN COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)/C1=C\c1cccc(OC)c1O ZINC000408767710 560630161 /nfs/dbraw/zinc/63/01/61/560630161.db2.gz GKMYMBWARZUBHK-RGEXLXHISA-N 0 0 423.465 3.325 40 10 HGCBRN Cc1c(Br)c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccccc1 ZINC000408859115 560648285 /nfs/dbraw/zinc/64/82/85/560648285.db2.gz SVAKEFHQOQLZSL-UHFFFAOYSA-N 0 0 416.275 3.290 40 10 HGCBRN CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(N)=O)cc3)SC2=S)cc1 ZINC000409214325 560696417 /nfs/dbraw/zinc/69/64/17/560696417.db2.gz SMKJGMOLANGUQD-BOPFTXTBSA-N 0 0 414.508 3.355 40 10 HGCBRN COc1cc(C=C2SC(=S)NC2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000014903967 560851124 /nfs/dbraw/zinc/85/11/24/560851124.db2.gz XSJBNYTXHBQJNS-MHWRWJLKSA-N 0 0 400.481 3.202 40 10 HGCBRN COC(=O)C=C1NN(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]Cc1ccccc1OC ZINC000017088832 560863843 /nfs/dbraw/zinc/86/38/43/560863843.db2.gz ZGXFPEITSJJURM-STZFKDTASA-N 0 0 411.433 3.164 40 10 HGCBRN CC(C)n1nnnc1[C@@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2F)CC1 ZINC000019454654 560873110 /nfs/dbraw/zinc/87/31/10/560873110.db2.gz ANEDGACEYZJZRY-JOCHJYFZSA-N 0 0 423.540 3.371 40 10 HGCBRN CCC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000057671519 568495295 /nfs/dbraw/zinc/49/52/95/568495295.db2.gz STWVACAKWMMBGP-FQEVSTJZSA-N 0 0 412.563 3.455 40 10 HGCBRN COc1ccc(S(=O)(=O)N(C)Cc2ccc(N(C)C)cc2)cc1Br ZINC000024093442 568510670 /nfs/dbraw/zinc/51/06/70/568510670.db2.gz AOMUUHIYUKYOHW-UHFFFAOYSA-N 0 0 413.337 3.344 40 10 HGCBRN CCS(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)CC1 ZINC000222623061 568521179 /nfs/dbraw/zinc/52/11/79/568521179.db2.gz PFAOGWVWRHFISK-QZTJIDSGSA-N 0 0 421.607 3.162 40 10 HGCBRN CC1(C)CCc2cc(S(=O)(=O)NCc3ccc(N4CCOCC4)cc3)ccc2O1 ZINC000223705249 568556817 /nfs/dbraw/zinc/55/68/17/568556817.db2.gz QPLYNALYSOBSJO-UHFFFAOYSA-N 0 0 416.543 3.105 40 10 HGCBRN COC(=O)c1cccc(S(=O)(=O)NCc2ccc(N3CCC[C@@H](C)C3)cc2)c1 ZINC000223856626 568561036 /nfs/dbraw/zinc/56/10/36/568561036.db2.gz HNDINTBBCGCFOK-MRXNPFEDSA-N 0 0 402.516 3.188 40 10 HGCBRN CCN(CC)c1ccc(CNS(=O)(=O)c2cc(C(=O)OC)ccc2Cl)cc1 ZINC000223947623 568563950 /nfs/dbraw/zinc/56/39/50/568563950.db2.gz CFCNNSFRMFJNPK-UHFFFAOYSA-N 0 0 410.923 3.451 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)cc1 ZINC000224498964 568582855 /nfs/dbraw/zinc/58/28/55/568582855.db2.gz BSBRGUCWWDBBDU-GOSISDBHSA-N 0 0 417.575 3.312 40 10 HGCBRN CS(=O)(=O)Nc1cc(Br)c([O-])c(Br)c1Br ZINC000035686180 569050445 /nfs/dbraw/zinc/05/04/45/569050445.db2.gz HWARDTLWKURHOV-UHFFFAOYSA-N 0 0 423.908 3.051 40 10 HGCBRN CCN(CC)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(CC(=O)OC)C3=O)c2C)cc1 ZINC000107898081 569353126 /nfs/dbraw/zinc/35/31/26/569353126.db2.gz IOSBNRKKHMVNJQ-DEDYPNTBSA-N 0 0 424.501 3.006 40 10 HGCBRN O=C(CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccccc1 ZINC000001417291 569359769 /nfs/dbraw/zinc/35/97/69/569359769.db2.gz LWHVAPGDIPBVSZ-RGEXLXHISA-N 0 0 423.494 3.198 40 10 HGCBRN O=C(NN1C(=O)/C(=C\c2cc3ccccc3oc2=O)SC1=S)c1ccccc1 ZINC000010039828 569360060 /nfs/dbraw/zinc/36/00/60/569360060.db2.gz QTGBPVYPEWPCRV-LFIBNONCSA-N 0 0 408.460 3.339 40 10 HGCBRN COc1ccc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)c([N+](=O)[O-])c1 ZINC000107678496 569360989 /nfs/dbraw/zinc/36/09/89/569360989.db2.gz XQCZWZWMCNZOHB-UHFFFAOYSA-N 0 0 405.838 3.228 40 10 HGCBRN CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(O)cc3)c2C)C1=O ZINC000205669279 569361346 /nfs/dbraw/zinc/36/13/46/569361346.db2.gz BMFUWCXEPYNQJE-LICLKQGHSA-N 0 0 400.456 3.399 40 10 HGCBRN Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(N4CCCC4)cc3)C2=O)cc1 ZINC000032101830 525047571 /nfs/dbraw/zinc/04/75/71/525047571.db2.gz OIGATPDKWXUPCD-XSFVSMFZSA-N 0 0 404.470 3.127 40 10 HGCBRN COC(=O)c1ccc(/C=C2\SC(N3CCN(c4ccccc4)CC3)=NC2=O)cc1 ZINC000005372929 536605093 /nfs/dbraw/zinc/60/50/93/536605093.db2.gz ULKUABRXWMVAJS-CYVLTUHYSA-N 0 0 407.495 3.266 40 10 HGCBRN COc1cccc(/C=C2\SC(N3CCN(c4ccc(F)cc4)CC3)=NC2=O)c1O ZINC000009189277 537077933 /nfs/dbraw/zinc/07/79/33/537077933.db2.gz BUACHHURKAEFMI-AQTBWJFISA-N 0 0 413.474 3.332 40 10 HGCBRN CCOCCOC(=O)c1nn(-c2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O ZINC000001584711 557274192 /nfs/dbraw/zinc/27/41/92/557274192.db2.gz AOTHYMRCVSJSFX-UHFFFAOYSA-N 0 0 424.840 3.494 40 10 HGCBRN CNS(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccc(C)c(Cl)c3)N=C2C)cc1 ZINC000408527988 557286190 /nfs/dbraw/zinc/28/61/90/557286190.db2.gz DTQCSJQBETVBPX-BOPFTXTBSA-N 0 0 418.906 3.275 40 10 HGCBRN COc1ccccc1/C=C1/SC(=S)N(NC(=O)c2cccc([N+](=O)[O-])c2)C1=O ZINC000001820795 557290649 /nfs/dbraw/zinc/29/06/49/557290649.db2.gz WWMLSSSGOILQNZ-XNTDXEJSSA-N 0 0 415.452 3.150 40 10 HGCBRN Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(C)n1-c1ccccn1 ZINC000004933223 557614649 /nfs/dbraw/zinc/61/46/49/557614649.db2.gz KKEGBDVVSBYMFE-SFQUDFHCSA-N 0 0 410.499 3.148 40 10 HGCBRN O=C(Cc1nc2ccc([N+](=O)[O-])cc2nc1CC(=O)c1ccncc1)c1ccncc1 ZINC000005716717 557670246 /nfs/dbraw/zinc/67/02/46/557670246.db2.gz OBUUHIINHJTSHZ-UHFFFAOYSA-N 0 0 413.393 3.179 40 10 HGCBRN COc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCC(N)=O ZINC000009188522 557826077 /nfs/dbraw/zinc/82/60/77/557826077.db2.gz LSRRECORFWZQJW-SXGWCWSVSA-N 0 0 418.471 3.104 40 10 HGCBRN CCc1nnc(NC(=O)CN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)s1 ZINC000012273934 558363470 /nfs/dbraw/zinc/36/34/70/558363470.db2.gz PJOBEIQCALLILH-AWTKBBGNSA-N 0 0 416.553 3.497 40 10 HGCBRN CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@@H]1c1cc(Br)ccc1O ZINC000013301439 558529346 /nfs/dbraw/zinc/52/93/46/558529346.db2.gz DCNCYPGTIVCORD-QGZVFWFLSA-N 0 0 417.259 3.483 40 10 HGCBRN CN(C)c1ccc(CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 ZINC000015134919 558724702 /nfs/dbraw/zinc/72/47/02/558724702.db2.gz LQGNTUCKBMMQLV-UHFFFAOYSA-N 0 0 409.511 3.483 40 10 HGCBRN CS(=O)(=O)Nc1ccc(Cl)c(C(=O)NCc2ccc(N3CCCC3)cc2)c1 ZINC000030752982 558736478 /nfs/dbraw/zinc/73/64/78/558736478.db2.gz NYVDXDRUSQZDMJ-UHFFFAOYSA-N 0 0 407.923 3.242 40 10 HGCBRN C[C@H](Oc1ccc(Br)cc1)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000054285267 558867378 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ZINC000001441139 557264197 /nfs/dbraw/zinc/26/41/97/557264197.db2.gz BVMAPZJRQOBJPZ-PKIWBCANSA-N 0 0 415.493 3.454 40 10 HGCBRN COC(=O)C1=C(C)N(c2ccc(C(=O)OC)cc2)C(=O)/C1=C\c1ccc(N(C)C)cc1 ZINC000408532803 557315657 /nfs/dbraw/zinc/31/56/57/557315657.db2.gz VYIZSWRLRHBFKB-ZHZULCJRSA-N 0 0 420.465 3.416 40 10 HGCBRN Cc1nnc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3F)SC2=S)s1 ZINC000004745306 557591932 /nfs/dbraw/zinc/59/19/32/557591932.db2.gz AMKNZLUBJANIAS-XYOKQWHBSA-N 0 0 408.505 3.216 40 10 HGCBRN Cn1c(/C=C2/SC(=S)N(NC(=O)C3CCCCC3)C2=O)nc2ccccc21 ZINC000005236053 557640949 /nfs/dbraw/zinc/64/09/49/557640949.db2.gz ACXWDCHBNHCCQK-RVDMUPIBSA-N 0 0 400.529 3.386 40 10 HGCBRN CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000005584753 557663441 /nfs/dbraw/zinc/66/34/41/557663441.db2.gz JLEPTDNTJWSPKK-QFIPXVFZSA-N 0 0 415.559 3.475 40 10 HGCBRN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCc1cccnc1 ZINC000009060319 557821215 /nfs/dbraw/zinc/82/12/15/557821215.db2.gz VGUFHDXANJLKLQ-CPNJWEJPSA-N 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/nfs/dbraw/zinc/64/86/88/560648688.db2.gz QEXFXOUVWMIXHS-UHFFFAOYSA-N 0 0 419.275 3.093 40 10 HGCBRN COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000408908840 560652864 /nfs/dbraw/zinc/65/28/64/560652864.db2.gz DLGGWDQLHGNFDS-RIYZIHGNSA-N 0 0 416.886 3.184 40 10 HGCBRN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C(=O)OC)c1C ZINC000409059095 560670889 /nfs/dbraw/zinc/67/08/89/560670889.db2.gz OXWLHVKOCAGPSN-PDGQHHTCSA-N 0 0 408.454 3.183 40 10 HGCBRN Cc1cc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)ccc1N1CCCC1 ZINC000409208226 560691720 /nfs/dbraw/zinc/69/17/20/560691720.db2.gz AXPHWEIWZAEJIM-WQRHYEAKSA-N 0 0 401.532 3.404 40 10 HGCBRN CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(N=Nc4ccccc4)cc3)C(=O)[C@@H]12 ZINC000409278418 560705800 /nfs/dbraw/zinc/70/58/00/560705800.db2.gz DYHWWVNHNDKJDG-KMALNVDNSA-N 0 0 417.421 3.478 40 10 HGCBRN O=C(NN1C(=O)/C(=C/c2coc3ccccc3c2=O)SC1=S)c1ccccc1 ZINC000409383633 560717532 /nfs/dbraw/zinc/71/75/32/560717532.db2.gz YPAIXGDPPLPMND-YBEGLDIGSA-N 0 0 408.460 3.339 40 10 HGCBRN CN1C(=O)C(=Cc2cn(CCOc3ccccc3)c3ccccc23)C(=O)N(C)C1=S ZINC000006287820 560740994 /nfs/dbraw/zinc/74/09/94/560740994.db2.gz SDAMOSAYEZLVNY-UHFFFAOYSA-N 0 0 419.506 3.319 40 10 HGCBRN CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1OCC ZINC000007381399 560750581 /nfs/dbraw/zinc/75/05/81/560750581.db2.gz ADSTTZWCBXECEV-UHFFFAOYSA-N 0 0 420.531 3.004 40 10 HGCBRN CC(NC[C@H]1CCCO1)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1 ZINC000112126530 560776824 /nfs/dbraw/zinc/77/68/24/560776824.db2.gz JYENOBJBBKABLJ-GCFJHJGGSA-N 0 0 406.442 3.388 40 10 HGCBRN CC(C)n1nnnc1[C@@H](c1ccc(N(C)C)cc1)N1CCN(Cc2ccccc2)CC1 ZINC000019454648 560873074 /nfs/dbraw/zinc/87/30/74/560873074.db2.gz ZKUWRGLWDKLVKG-HSZRJFAPSA-N 0 0 419.577 3.227 40 10 HGCBRN COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000004906924 568422943 /nfs/dbraw/zinc/42/29/43/568422943.db2.gz YSVKRYZWYMEBMB-BDTNDASRSA-N 0 0 416.433 3.452 40 10 HGCBRN COC(=O)CN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000210097918 568476956 /nfs/dbraw/zinc/47/69/56/568476956.db2.gz LLPKPTMSSIWYCH-ZSOIEALJSA-N 0 0 404.425 3.229 40 10 HGCBRN COc1ccc2cc(S(=O)(=O)NCc3ccc(N4CCOCC4)cc3)ccc2c1 ZINC000222644105 568522049 /nfs/dbraw/zinc/52/20/49/568522049.db2.gz DBQXNUIATYBEMC-UHFFFAOYSA-N 0 0 412.511 3.164 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000223241481 568542267 /nfs/dbraw/zinc/54/22/67/568542267.db2.gz PKCUQEYDRANPFA-UHFFFAOYSA-N 0 0 415.559 3.247 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)[C@@H](C)N(c2ccccc2)S(C)(=O)=O)cc1 ZINC000223899846 568562517 /nfs/dbraw/zinc/56/25/17/568562517.db2.gz NDJWIMIZFWMSNQ-QGZVFWFLSA-N 0 0 403.548 3.004 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)c2ccc(N(C)S(C)(=O)=O)c(C)c2)cc1 ZINC000224489863 568582688 /nfs/dbraw/zinc/58/26/88/568582688.db2.gz LUDSSZVIONGVSW-UHFFFAOYSA-N 0 0 403.548 3.167 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)[C@@H](C)N(c2cccc(F)c2)S(C)(=O)=O)cc1 ZINC000224635644 568589770 /nfs/dbraw/zinc/58/97/70/568589770.db2.gz XYFVDSJUBZPCDV-MRXNPFEDSA-N 0 0 421.538 3.143 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)[C@H](C)N(c2cccc(F)c2)S(C)(=O)=O)cc1 ZINC000224635684 568589836 /nfs/dbraw/zinc/58/98/36/568589836.db2.gz XYFVDSJUBZPCDV-INIZCTEOSA-N 0 0 421.538 3.143 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)c2ccc(C)c(N(C)S(C)(=O)=O)c2)cc1 ZINC000224745351 568594688 /nfs/dbraw/zinc/59/46/88/568594688.db2.gz ULELNWCZNFDVLC-UHFFFAOYSA-N 0 0 403.548 3.167 40 10 HGCBRN CN(c1cccc(NC(=S)NCc2ccc(N3CCCC3)cc2)c1)S(C)(=O)=O ZINC000225424189 568637035 /nfs/dbraw/zinc/63/70/35/568637035.db2.gz CBFBPSBDEYBKLQ-UHFFFAOYSA-N 0 0 418.588 3.169 40 10 HGCBRN O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)/C1=C/[C@@H]1C[C@H]2CCC[N@H+]3CCC[C@@H](C1)[C@H]23 ZINC000257173432 568775902 /nfs/dbraw/zinc/77/59/02/568775902.db2.gz NBLCIDCCOFANIS-DJWPHVQDSA-N 0 0 421.541 3.135 40 10 HGCBRN COC(=O)[C@H](C)N1C(=O)/C(=C/c2ccc(OC)c(Br)c2)SC1=S ZINC000001276937 568930599 /nfs/dbraw/zinc/93/05/99/568930599.db2.gz GRPVHXKHPRQOTB-VQLBTBKJSA-N 0 0 416.318 3.220 40 10 HGCBRN Nc1ccc(N(C(c2ccccc2)c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575422759 569026270 /nfs/dbraw/zinc/02/62/70/569026270.db2.gz WLIBIMPWGOAEAQ-FCHUYYIVSA-N 0 0 408.523 3.023 40 10 HGCBRN COC(=O)[C@@H](C)N1C(=O)/C(=C/c2cc(Br)ccc2OC)SC1=S ZINC000001239097 569320388 /nfs/dbraw/zinc/32/03/88/569320388.db2.gz DVEBHTMHQRNPNH-HLPMDPMVSA-N 0 0 416.318 3.220 40 10 HGCBRN COC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)C1=O ZINC000001135314 557200918 /nfs/dbraw/zinc/20/09/18/557200918.db2.gz WZEUNVXUTJICFF-CXUHLZMHSA-N 0 0 415.427 3.212 40 10 HGCBRN COC(=O)C1=C(C)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1cccc(OC)c1OC ZINC000035087831 557299782 /nfs/dbraw/zinc/29/97/82/557299782.db2.gz PHCBLTSOXFAWEW-ATVHPVEESA-N 0 0 424.409 3.489 40 10 HGCBRN COC(=O)CN1C(=O)N/C(=C/c2c(C)n(Cc3ccccc3F)c3ccccc23)C1=O ZINC000408549716 557396684 /nfs/dbraw/zinc/39/66/84/557396684.db2.gz XMSWELYZYVOQCV-YBFXNURJSA-N 0 0 421.428 3.203 40 10 HGCBRN Cc1nnc(NC(=O)CN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)s1 ZINC000005370819 557647369 /nfs/dbraw/zinc/64/73/69/557647369.db2.gz GNHVMBNSQLWGIU-GKPGWJKISA-N 0 0 402.526 3.243 40 10 HGCBRN COc1cc(/C=C2\SC(NC(=O)c3ccc(F)cc3)=NC2=O)cc(OC)c1OC ZINC000005374387 557648423 /nfs/dbraw/zinc/64/84/23/557648423.db2.gz FIPSHVYVFNHMQF-YBEGLDIGSA-N 0 0 416.430 3.252 40 10 HGCBRN COc1ccc(CCNC(=O)c2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)cc1 ZINC000005374703 557648441 /nfs/dbraw/zinc/64/84/41/557648441.db2.gz FPORULHGPPTVLG-AQTBWJFISA-N 0 0 412.536 3.499 40 10 HGCBRN CCN(CC)c1ccc([C@@H]2N(C(C)=O)CCN2S(=O)(=O)c2ccccc2)cc1 ZINC000005947577 557682217 /nfs/dbraw/zinc/68/22/17/557682217.db2.gz XGVWPDHSVRGVJL-OAQYLSRUSA-N 0 0 401.532 3.084 40 10 HGCBRN COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)c1 ZINC000030418908 558729867 /nfs/dbraw/zinc/72/98/67/558729867.db2.gz ZIALSBIFGOZDOO-UHFFFAOYSA-N 0 0 408.907 3.205 40 10 HGCBRN C[C@@H](NS(=O)(=O)c1ccc2oc(=O)[nH]c2c1)c1ccc(N2CCCCC2)cc1 ZINC000019716057 558977475 /nfs/dbraw/zinc/97/74/75/558977475.db2.gz DXLNSLLKYYGZBI-CQSZACIVSA-N 0 0 401.488 3.151 40 10 HGCBRN COc1ccc(C2=NN(c3ccc(OC)cc3)C(=O)C2=C(C)NC[C@H]2CCCO2)cc1 ZINC000101834297 559147996 /nfs/dbraw/zinc/14/79/96/559147996.db2.gz DCIGWWCMBOVBQA-BCIXFCFJSA-N 0 0 421.497 3.497 40 10 HGCBRN N=C1/C(=C/c2ccc(Br)o2)C(=O)N=C2SC(c3cccnc3)=NN21 ZINC000033468334 559196321 /nfs/dbraw/zinc/19/63/21/559196321.db2.gz JRVJUCWEVQGBQE-PZDRNHEUSA-N 0 0 402.233 3.105 40 10 HGCBRN COc1cccc2[nH]c(C[C@H]3C[N@H+](Cc4ccccc4O)CC[C@H]3CC(=O)[O-])nc21 ZINC000514288897 560033921 /nfs/dbraw/zinc/03/39/21/560033921.db2.gz LFIVSHAJNOCNRL-RDJZCZTQSA-N 0 0 409.486 3.433 40 10 biogenic,in-vitro HGCBRN O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccccc1[N+](=O)[O-] ZINC000005376071 560574805 /nfs/dbraw/zinc/57/48/05/560574805.db2.gz OQURYIATFOYPFO-GXDHUFHOSA-N 0 0 403.441 3.418 40 10 HGCBRN Cc1ccc(COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2Cl)cc1C ZINC000408872419 560649085 /nfs/dbraw/zinc/64/90/85/560649085.db2.gz MYGGXCYDDLWBIP-UHFFFAOYSA-N 0 0 400.887 3.450 40 10 HGCBRN O=C1NC(=S)NC(=O)C1=Cc1c(OCc2cccc(F)c2)ccc2ccccc21 ZINC000408883130 560649992 /nfs/dbraw/zinc/64/99/92/560649992.db2.gz SXUKKZJMGARMCN-UHFFFAOYSA-N 0 0 406.438 3.472 40 10 HGCBRN CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(C)c3C)N(CC(=O)OC)C2=S)cc1 ZINC000409059424 560670974 /nfs/dbraw/zinc/67/09/74/560670974.db2.gz NCMKOZHSXGTPHH-UNOMPAQXSA-N 0 0 411.527 3.352 40 10 HGCBRN Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(N4CCCC4)c(F)c3)C2=O)cc1 ZINC000409069412 560673034 /nfs/dbraw/zinc/67/30/34/560673034.db2.gz CVGQUEJJLDABKU-UYRXBGFRSA-N 0 0 422.460 3.266 40 10 HGCBRN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(N3CCCCC3)cc2OC)C1=O ZINC000409080819 560673787 /nfs/dbraw/zinc/67/37/87/560673787.db2.gz OLCQTWUZMCCYCZ-HNEYUBDGSA-N 0 0 404.488 3.283 40 10 HGCBRN CN1C(=O)/C(=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)SC1=S ZINC000409127356 560681186 /nfs/dbraw/zinc/68/11/86/560681186.db2.gz CXIOFBGWPBMROC-MFOYZWKCSA-N 0 0 411.508 3.382 40 10 HGCBRN CCOc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)ccc1OCC(N)=O ZINC000409203888 560693912 /nfs/dbraw/zinc/69/39/12/560693912.db2.gz ZPXKAGHZBUVRDJ-GZTJUZNOSA-N 0 0 420.556 3.483 40 10 HGCBRN COC(=O)CN1C(=O)/C(=C/c2c(OC)ccc3ccc(OC)cc32)SC1=S ZINC000409211810 560695407 /nfs/dbraw/zinc/69/54/07/560695407.db2.gz NCDPULOCTZZMKV-SXGWCWSVSA-N 0 0 403.481 3.231 40 10 HGCBRN CCN1C(=O)C(=Cc2cc([N+](=O)[O-])c(Cl)cc2Cl)C(=O)N(CC)C1=S ZINC000409213033 560695946 /nfs/dbraw/zinc/69/59/46/560695946.db2.gz NZFQJRLNBMEXOW-UHFFFAOYSA-N 0 0 402.259 3.281 40 10 HGCBRN O=C(CN1C(=O)S/C(=C/c2ccc(O)c(O)c2)C1=O)Nc1ccc(F)c(F)c1F ZINC000409344198 560712009 /nfs/dbraw/zinc/71/20/09/560712009.db2.gz JILKRAKEBGKFEE-AWNIVKPZSA-N 0 0 424.356 3.190 40 10 HGCBRN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccc(C)cn1 ZINC000223584520 568552387 /nfs/dbraw/zinc/55/23/87/568552387.db2.gz QDBLISWQKNTSOY-NHCUHLMSSA-N 0 0 407.543 3.157 40 10 HGCBRN COc1ccc(N(C)CCNC(=O)c2ccc(C)cc2I)cc1 ZINC000225031272 568610093 /nfs/dbraw/zinc/61/00/93/568610093.db2.gz GMICZBGFGABOIZ-UHFFFAOYSA-N 0 0 424.282 3.474 40 10 HGCBRN CCN(CC)c1ccc(CNS(=O)(=O)c2ccc(Cl)c(C(=O)OC)c2)cc1 ZINC000225374880 568632248 /nfs/dbraw/zinc/63/22/48/568632248.db2.gz SZZPIELBWUPYHI-UHFFFAOYSA-N 0 0 410.923 3.451 40 10 HGCBRN CNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(N3CCC(C)CC3)cc2)c1 ZINC000225413435 568635496 /nfs/dbraw/zinc/63/54/96/568635496.db2.gz OVRWGJXNSIAVRC-QGZVFWFLSA-N 0 0 415.559 3.322 40 10 HGCBRN CCOC(=O)c1cccc(NC(=S)NCc2ccc(N3CCOCC3)cc2)c1C ZINC000225421188 568636489 /nfs/dbraw/zinc/63/64/89/568636489.db2.gz VVRCWORRZJRQSI-UHFFFAOYSA-N 0 0 413.543 3.495 40 10 HGCBRN COc1ccc(N2CCN(C(=O)Cn3ccc(=O)c4ccc(Cl)cc43)CC2)cc1 ZINC000225736264 568669355 /nfs/dbraw/zinc/66/93/55/568669355.db2.gz RQVGBDFQNDOZSC-UHFFFAOYSA-N 0 0 411.889 3.012 40 10 HGCBRN O=C(CCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)Nc1cccc(O)c1 ZINC000054360751 569072241 /nfs/dbraw/zinc/07/22/41/569072241.db2.gz QWOGMGGTEDXLFU-YBEGLDIGSA-N 0 0 400.481 3.328 40 10 HGCBRN COc1ccc(CN2C(=O)[C@H](Cc3cc4c(cc3OC)OCO4)SC2=S)cc1 ZINC000008117187 569339708 /nfs/dbraw/zinc/33/97/08/569339708.db2.gz AHYKCRGCAGIHQH-SFHVURJKSA-N 0 0 417.508 3.404 40 10 HGCBRN COC(=O)C1=C(C)N(C2CCCC2)C(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1 ZINC000005977580 569359724 /nfs/dbraw/zinc/35/97/24/569359724.db2.gz VLJYDWNLPHYDJC-YBEGLDIGSA-N 0 0 401.459 3.328 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)cc1 ZINC000225826375 520903231 /nfs/dbraw/zinc/90/32/31/520903231.db2.gz ABRKKPINCAXYFJ-UHFFFAOYSA-N 0 0 409.939 3.488 40 10 HGCBRN N=C1/C(=C/c2cccnc2)C(=O)N=C2SC(SCCOc3ccccc3)=NN21 ZINC000041108455 526838059 /nfs/dbraw/zinc/83/80/59/526838059.db2.gz UUFDBFDRXIJPOG-GQECEEOXSA-N 0 0 409.496 3.470 40 10 HGCBRN O=C(NN1C(=O)/C(=C/c2ccc[nH]2)SC1=S)c1ccccc1Br ZINC000005552841 557661402 /nfs/dbraw/zinc/66/14/02/557661402.db2.gz CBMSBEXFKGSLRJ-WQLSENKSSA-N 0 0 408.302 3.323 40 10 HGCBRN Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(OCC(N)=O)c3)SC2=S)c(C)c1 ZINC000009188613 557826074 /nfs/dbraw/zinc/82/60/74/557826074.db2.gz DORAYMYFVRBTKE-MFOYZWKCSA-N 0 0 414.508 3.279 40 10 HGCBRN O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)/C1=C/C1C[C@@H]2CCC[NH+]3CCC[C@@H](C1)C23 ZINC000033821618 558771442 /nfs/dbraw/zinc/77/14/42/558771442.db2.gz NBLCIDCCOFANIS-NKDIJJBWSA-N 0 0 421.541 3.135 40 10 HGCBRN CCN1CCCc2cc(CN3CCc4c(nc(-c5ccccn5)[nH]c4=O)C3)ccc21 ZINC000072336796 558937323 /nfs/dbraw/zinc/93/73/23/558937323.db2.gz RVHSVSFSGHJPTR-UHFFFAOYSA-N 0 0 401.514 3.163 40 10 HGCBRN O=c1[nH]c(N2CCCCC2)nc2c1CCN(Cc1ccc(N3CCCC3)c(F)c1)C2 ZINC000072389551 558969970 /nfs/dbraw/zinc/96/99/70/558969970.db2.gz FEJYUHUPXHOCOL-UHFFFAOYSA-N 0 0 411.525 3.470 40 10 HGCBRN O=C(NN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S)c1ccc(Cl)cc1 ZINC000040839752 559126033 /nfs/dbraw/zinc/12/60/33/559126033.db2.gz DVTQOADJFSVUMD-YPKPFQOOSA-N 0 0 415.883 3.209 40 10 HGCBRN C[C@@H](C(=O)N1CCCC[C@@H]1CCO)N1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000033583024 559215305 /nfs/dbraw/zinc/21/53/05/559215305.db2.gz PMELIGHKNHXTEV-ZNXHOFLXSA-N 0 0 404.557 3.040 40 10 HGCBRN CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Br)c1OCC ZINC000408763711 560629532 /nfs/dbraw/zinc/62/95/32/560629532.db2.gz UJCYHCBOZNWWSC-JYRVWZFOSA-N 0 0 413.293 3.353 40 10 HGCBRN COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(C)cc4)CC3)CC2)cc1 ZINC000409023768 560667269 /nfs/dbraw/zinc/66/72/69/560667269.db2.gz PCFLASIJSGMANE-UHFFFAOYSA-N 0 0 421.541 3.205 40 10 HGCBRN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(N3CCCCC3)cc2OC)C1=O ZINC000409080820 560673807 /nfs/dbraw/zinc/67/38/07/560673807.db2.gz OLCQTWUZMCCYCZ-VVBXCHJUSA-N 0 0 404.488 3.283 40 10 HGCBRN O=C(CN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2)C1=O)NCc1ccco1 ZINC000409211748 560695396 /nfs/dbraw/zinc/69/53/96/560695396.db2.gz KAMWZDVDLCDGGX-PDGQHHTCSA-N 0 0 411.483 3.233 40 10 HGCBRN CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=S)N(C)C2=O)cc1OC ZINC000409341409 560711431 /nfs/dbraw/zinc/71/14/31/560711431.db2.gz BMDMYWQVUDELGC-KPKJPENVSA-N 0 0 401.893 3.122 40 10 HGCBRN CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)SC1=S ZINC000409337992 560712403 /nfs/dbraw/zinc/71/24/03/560712403.db2.gz AWFWATYJKIHCHO-GHXNOFRVSA-N 0 0 416.318 3.222 40 10 HGCBRN 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COc1ccc(N2N=C(C)C(=C(C)Nc3ccc(Cn4cnnc4)cc3)C2=O)cc1 ZINC000106217223 560741520 /nfs/dbraw/zinc/74/15/20/560741520.db2.gz BPADMQVDUPRBAL-QNGOZBTKSA-N 0 0 402.458 3.444 40 10 HGCBRN COc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)n(C)c(=O)n4C)SC2=S)cc1 ZINC000006925482 560746800 /nfs/dbraw/zinc/74/68/00/560746800.db2.gz PQQZKGWYUKBQGU-GZTJUZNOSA-N 0 0 411.508 3.291 40 10 HGCBRN CC(Nc1ccc(Cn2cnnc2)cc1)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000112286339 560777888 /nfs/dbraw/zinc/77/78/88/560777888.db2.gz UGVILOMIELXZLO-ZHZULCJRSA-N 0 0 417.429 3.343 40 10 HGCBRN COc1ccc2c(c1)C=C[C@@H]1[C@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@@H]3[C@H](C(C)=O)N21 ZINC000013681024 560828786 /nfs/dbraw/zinc/82/87/86/560828786.db2.gz UTQZZTKVCRFKPY-JFYQVNSESA-N 0 0 416.477 3.291 40 10 HGCBRN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ncccc1C ZINC000223584250 568552391 /nfs/dbraw/zinc/55/23/91/568552391.db2.gz GVIXUSQSWSGSGN-WOJBJXKFSA-N 0 0 407.543 3.157 40 10 HGCBRN COc1ccc(S(=O)(=O)NCc2ccc(N3CCC[C@@H](C)C3)cc2)cc1OC ZINC000223697876 568556546 /nfs/dbraw/zinc/55/65/46/568556546.db2.gz HDZKUUDDSWQZPZ-MRXNPFEDSA-N 0 0 404.532 3.419 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)[C@H](C)N(c2ccccc2F)S(C)(=O)=O)cc1 ZINC000224418674 568580716 /nfs/dbraw/zinc/58/07/16/568580716.db2.gz LZQFAUNKDUOHKD-INIZCTEOSA-N 0 0 421.538 3.143 40 10 HGCBRN COc1ccc(N(C)CCNC(=O)c2cccc(I)c2)cc1 ZINC000224967169 568606648 /nfs/dbraw/zinc/60/66/48/568606648.db2.gz JEKMWYARURVBGB-UHFFFAOYSA-N 0 0 410.255 3.166 40 10 HGCBRN Cc1cc(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)ccc1Br ZINC000059109591 568703772 /nfs/dbraw/zinc/70/37/72/568703772.db2.gz YTUAPIVWCWKRMD-UHFFFAOYSA-N 0 0 403.232 3.451 40 10 HGCBRN COC(=O)C1=C(C)N(c2ccc(C(=O)OC)cc2)C(=O)/C1=C\c1cccc(OC)c1 ZINC000006307903 569359908 /nfs/dbraw/zinc/35/99/08/569359908.db2.gz HJFZNITZCBUFIT-UYRXBGFRSA-N 0 0 407.422 3.359 40 10 HGCBRN COC(=O)[C@H](C)n1c(C)c(/C=C2/C(=O)NN(c3ccccc3)C2=O)c2ccccc21 ZINC000107745785 569361062 /nfs/dbraw/zinc/36/10/62/569361062.db2.gz QHYYYNGRIHEKSZ-CCNLRRDASA-N 0 0 403.438 3.145 40 10 HGCBRN COc1ccc(/C=C2\SC(=S)N(NC(=O)Cc3ccccc3)C2=O)c(OC)c1 ZINC000005551809 557661031 /nfs/dbraw/zinc/66/10/31/557661031.db2.gz NZDKFHXGYQYINW-BOPFTXTBSA-N 0 0 414.508 3.179 40 10 HGCBRN Cc1c(N2C(=O)/C(=C/c3cccn3C)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000005552640 557661483 /nfs/dbraw/zinc/66/14/83/557661483.db2.gz GXFBPGVENLARFH-VBKFSLOCSA-N 0 0 410.524 3.229 40 10 HGCBRN Cc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(N3CCCC3)cc2C)C1=O ZINC000009264833 557833787 /nfs/dbraw/zinc/83/37/87/557833787.db2.gz GYJNLCIFOQYCBN-KGENOOAVSA-N 0 0 418.497 3.435 40 10 HGCBRN CN(C)c1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000021935482 558456166 /nfs/dbraw/zinc/45/61/66/558456166.db2.gz VRBWVFWYQSMOTJ-UHFFFAOYSA-N 0 0 409.511 3.483 40 10 HGCBRN COc1ccc(N2CC[C@]3(C2)CN(C(=O)CCc2cncnc2)CCC3(F)F)cc1 ZINC000585101794 559024918 /nfs/dbraw/zinc/02/49/18/559024918.db2.gz HAKDNUPRCRSGQX-NRFANRHFSA-N 0 0 416.472 3.182 40 10 HGCBRN CCS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)C1 ZINC000260507629 560640134 /nfs/dbraw/zinc/64/01/34/560640134.db2.gz NATMTAJKEOTYID-HBFSDRIKSA-N 0 0 421.607 3.162 40 10 HGCBRN COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OCc1cccc2ccccc21 ZINC000408891274 560650294 /nfs/dbraw/zinc/65/02/94/560650294.db2.gz NXBMIFOTENSJBN-UHFFFAOYSA-N 0 0 418.474 3.342 40 10 HGCBRN COCCN1C(=O)/C(=C/c2ccccc2OC(C)C)C(=O)N(c2ccccc2)C1=O ZINC000409010985 560665399 /nfs/dbraw/zinc/66/53/99/560665399.db2.gz GPFCDYLCBUCNBR-CYVLTUHYSA-N 0 0 408.454 3.499 40 10 HGCBRN CC(C)OC(=O)c1ccc(Cl)cc1-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1 ZINC000409192512 560689648 /nfs/dbraw/zinc/68/96/48/560689648.db2.gz DNWVHBREBMODJV-UHFFFAOYSA-N 0 0 418.858 3.080 40 10 HGCBRN Cc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3)C2=O)c(C)n1-c1ccccn1 ZINC000409233576 560700748 /nfs/dbraw/zinc/70/07/48/560700748.db2.gz LCSWCZZHKFMFLZ-UYRXBGFRSA-N 0 0 415.453 3.021 40 10 HGCBRN COCCCN1C(=O)S/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)C1=O ZINC000409250792 560702267 /nfs/dbraw/zinc/70/22/67/560702267.db2.gz YEEMOGVSPROPNQ-LDADJPATSA-N 0 0 406.504 3.377 40 10 HGCBRN CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(N=Nc4ccccc4)cc3)C(=O)[C@H]12 ZINC000409278420 560705832 /nfs/dbraw/zinc/70/58/32/560705832.db2.gz DYHWWVNHNDKJDG-ZDNQFGGZSA-N 0 0 417.421 3.478 40 10 HGCBRN CCN1C(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)NC1=S ZINC000006630141 560744608 /nfs/dbraw/zinc/74/46/08/560744608.db2.gz GFZYHKXZPVOBDZ-WOJGMQOQSA-N 0 0 407.470 3.475 40 10 HGCBRN COc1ccc(S(=O)(=O)NCc2ccc(N3CCC[C@H](C)C3)cc2)cc1OC ZINC000260572585 560869214 /nfs/dbraw/zinc/86/92/14/560869214.db2.gz HDZKUUDDSWQZPZ-INIZCTEOSA-N 0 0 404.532 3.419 40 10 HGCBRN O=C1[C@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccc(O)c(O)c2)C(=O)N1Cc1ccccc1 ZINC000018046051 560871110 /nfs/dbraw/zinc/87/11/10/560871110.db2.gz VWXGOXBOHRFSEE-VSKRKVRLSA-N 0 0 416.433 3.145 40 10 HGCBRN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccccc1O ZINC000223578177 568552154 /nfs/dbraw/zinc/55/21/54/568552154.db2.gz VPFBDEYXZHUBFH-SFTDATJTSA-N 0 0 408.527 3.160 40 10 HGCBRN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccccc1O ZINC000223578067 568552184 /nfs/dbraw/zinc/55/21/84/568552184.db2.gz VPFBDEYXZHUBFH-RTWAWAEBSA-N 0 0 408.527 3.160 40 10 HGCBRN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ncccc1C ZINC000223584435 568552385 /nfs/dbraw/zinc/55/23/85/568552385.db2.gz GVIXUSQSWSGSGN-PMACEKPBSA-N 0 0 407.543 3.157 40 10 HGCBRN C[C@@H]1CCCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)C1 ZINC000223698133 568556489 /nfs/dbraw/zinc/55/64/89/568556489.db2.gz SYHLQPAHFJIKMM-MRXNPFEDSA-N 0 0 402.516 3.173 40 10 HGCBRN CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(N3CCC[C@@H](C)C3)cc2)cc1 ZINC000223698860 568556588 /nfs/dbraw/zinc/55/65/88/568556588.db2.gz BDQPRLWQBUQWNM-MRXNPFEDSA-N 0 0 401.532 3.360 40 10 HGCBRN COC(=O)c1cc(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)ccc1C ZINC000223857682 568561022 /nfs/dbraw/zinc/56/10/22/568561022.db2.gz AWJNNBZQDVCWPM-UHFFFAOYSA-N 0 0 402.516 3.250 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1 ZINC000223899895 568562484 /nfs/dbraw/zinc/56/24/84/568562484.db2.gz NDJWIMIZFWMSNQ-KRWDZBQOSA-N 0 0 403.548 3.004 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)[C@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)cc1 ZINC000224499008 568582857 /nfs/dbraw/zinc/58/28/57/568582857.db2.gz BSBRGUCWWDBBDU-SFHVURJKSA-N 0 0 417.575 3.312 40 10 HGCBRN CN(C(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)C[C@@H]2CCCCO2)C1)c1ccccc1 ZINC000257286055 568800175 /nfs/dbraw/zinc/80/01/75/568800175.db2.gz PKAODSUNAMEZDW-HKUYNNGSSA-N 0 0 410.518 3.352 40 10 HGCBRN C[C@@H](C(=O)N1CCCC[C@H]1CCO)N1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000054360676 569072224 /nfs/dbraw/zinc/07/22/24/569072224.db2.gz PMELIGHKNHXTEV-HFABTZLVSA-N 0 0 404.557 3.040 40 10 HGCBRN COc1ccc(N2CCN(C(=O)c3ccc(OC)c(Cl)c3)CC2)c([N+](=O)[O-])c1 ZINC000033775815 569360518 /nfs/dbraw/zinc/36/05/18/569360518.db2.gz YHWQDSUZXTVPPX-UHFFFAOYSA-N 0 0 405.838 3.228 40 10 HGCBRN O=C(NN1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S)c1cccc(Cl)c1 ZINC000001301012 557254219 /nfs/dbraw/zinc/25/42/19/557254219.db2.gz JVXCYMJIYRLYIA-BUHFOSPRSA-N 0 0 415.883 3.209 40 10 HGCBRN CC(=O)NC1=NC(=O)/C(=C/c2cccc(OCC(=O)Nc3cccc(C)c3)c2)S1 ZINC000408531083 557301649 /nfs/dbraw/zinc/30/16/49/557301649.db2.gz NZDNJWHMRPYFAD-WQRHYEAKSA-N 0 0 409.467 3.119 40 10 HGCBRN COC(=O)C1=C(C)N(c2ccc(C(=O)OC)cc2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-] ZINC000408532257 557312665 /nfs/dbraw/zinc/31/26/65/557312665.db2.gz TVYSTKMSUNWEOC-ATVHPVEESA-N 0 0 422.393 3.259 40 10 HGCBRN CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc(C)on3)C2=O)cc1 ZINC000004159118 557521435 /nfs/dbraw/zinc/52/14/35/557521435.db2.gz VCZPDELHHVRGEJ-ZROIWOOFSA-N 0 0 403.485 3.222 40 10 HGCBRN CC(C)n1nnnc1[C@@H](c1ccc(N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000035310839 557686645 /nfs/dbraw/zinc/68/66/45/557686645.db2.gz MOTRBPCGNPWCLZ-JOCHJYFZSA-N 0 0 423.540 3.371 40 10 HGCBRN Cc1cc(N2CCCC2)ccc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2F)C1=O ZINC000006266299 557696938 /nfs/dbraw/zinc/69/69/38/557696938.db2.gz PXWCJNVXZGTPIR-DEDYPNTBSA-N 0 0 422.460 3.266 40 10 HGCBRN COc1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)c([N+](=O)[O-])c1 ZINC000035377626 557700790 /nfs/dbraw/zinc/70/07/90/557700790.db2.gz UUJYLHGNVGWYJY-UHFFFAOYSA-N 0 0 420.809 3.127 40 10 HGCBRN COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1 ZINC000035377561 557700813 /nfs/dbraw/zinc/70/08/13/557700813.db2.gz KMSNAMZTSSOJFB-LFIBNONCSA-N 0 0 400.481 3.250 40 10 HGCBRN COC(=O)C1=C(C)N(C)C2=S=C(c3ccccc3)C(=O)N2[C@@H]1c1cccc(OC)c1 ZINC000584905978 558832305 /nfs/dbraw/zinc/83/23/05/558832305.db2.gz PVKLGNGJYPJJOK-LJQANCHMSA-N 0 0 422.506 3.012 40 10 HGCBRN Cc1n[nH]c(C)c1CCc1cc(=O)n2ncc(C(=O)Nc3ccc(Cl)cc3)c2[nH]1 ZINC000019578952 558934519 /nfs/dbraw/zinc/93/45/19/558934519.db2.gz KQNROXOOWRQHRF-UHFFFAOYSA-N 0 0 410.865 3.466 40 10 HGCBRN COc1ccc(N2CCN(c3c(C)c(C)nc4cc(-c5nccn5C)nn43)CC2)cc1 ZINC000072338497 558938265 /nfs/dbraw/zinc/93/82/65/558938265.db2.gz JZOCWAAPQDIOSW-UHFFFAOYSA-N 0 0 417.517 3.082 40 10 HGCBRN CC(C)N1CCCc2cc(CNC(=O)CCc3ccc4c(c3)n(C)c(=O)n4C)ccc21 ZINC000019663228 558953982 /nfs/dbraw/zinc/95/39/82/558953982.db2.gz NODGBVQIPIJNSC-UHFFFAOYSA-N 0 0 420.557 3.287 40 10 HGCBRN CC(=O)[C@@H](N=Nc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cccc2ccccc21 ZINC000104123713 559158282 /nfs/dbraw/zinc/15/82/82/559158282.db2.gz IEADFHIYHFNJGI-FYTMPNSFSA-N 0 0 410.455 3.167 40 10 HGCBRN COc1cc(/C=C2/C(=N)N3N=CSC3=NC2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000033457848 559194063 /nfs/dbraw/zinc/19/40/63/559194063.db2.gz RNHLBUMKZWAFCV-PRZRADHTSA-N 0 0 420.450 3.472 40 10 HGCBRN COc1ccc2[nH]c(C[C@H]3C[N@H+](Cc4ccccc4O)CC[C@H]3CC(=O)[O-])nc2c1 ZINC000514288402 560034972 /nfs/dbraw/zinc/03/49/72/560034972.db2.gz CRPDPOPXDWPWKX-RDJZCZTQSA-N 0 0 409.486 3.433 40 10 biogenic,in-vitro HGCBRN O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1OCc1ccccc1 ZINC000408878633 560649582 /nfs/dbraw/zinc/64/95/82/560649582.db2.gz CKTFWYOSRMJQTP-UHFFFAOYSA-N 0 0 407.278 3.487 40 10 HGCBRN CCOC(=O)c1ccc(N2C(=O)/C(=C\c3cccc(O)c3)C(C(=O)OC)=C2C)cc1 ZINC000409022918 560667102 /nfs/dbraw/zinc/66/71/02/560667102.db2.gz ICNRYPHWSFHVAC-UYRXBGFRSA-N 0 0 407.422 3.446 40 10 HGCBRN CCc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N(CC(=O)OC)C2=S)cc1 ZINC000409059882 560670969 /nfs/dbraw/zinc/67/09/69/560670969.db2.gz YFFCBKFRYGSKRZ-ZHZULCJRSA-N 0 0 423.538 3.463 40 10 HGCBRN CCOC(=O)COc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000409083688 560674028 /nfs/dbraw/zinc/67/40/28/560674028.db2.gz OLUJGMXNOOWWTF-HEUOVEHFSA-N 0 0 407.513 3.009 40 10 HGCBRN Cc1ccc(NC(=O)COC(=O)c2ccc(C=C3SC(=S)NC3=O)cc2)cc1 ZINC000409203759 560693780 /nfs/dbraw/zinc/69/37/80/560693780.db2.gz YRJRYWCNESBVLZ-MHWRWJLKSA-N 0 0 412.492 3.279 40 10 HGCBRN COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)Nc1ccc(F)cc1 ZINC000112287378 560778008 /nfs/dbraw/zinc/77/80/08/560778008.db2.gz RDMFSTFAKRSRGX-UNOMPAQXSA-N 0 0 412.377 3.386 40 10 HGCBRN C[C@@H](NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260577519 560869402 /nfs/dbraw/zinc/86/94/02/560869402.db2.gz BHFQACFUBDFDGJ-GKJHBJHPSA-N 0 0 423.557 3.441 40 10 HGCBRN COc1ccc(N2CCN([C@H](c3nnnn3Cc3ccccc3)C(C)C)CC2)cc1 ZINC000057670664 568494870 /nfs/dbraw/zinc/49/48/70/568494870.db2.gz QKBMXYVHIZHFAG-QFIPXVFZSA-N 0 0 406.534 3.249 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)cc1 ZINC000223464899 568549655 /nfs/dbraw/zinc/54/96/55/568549655.db2.gz DLJCNCMPIYIELX-UHFFFAOYSA-N 0 0 417.575 3.232 40 10 HGCBRN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1cc(C)ccn1 ZINC000223584117 568552401 /nfs/dbraw/zinc/55/24/01/568552401.db2.gz MLJLZKMJHWJJAF-LEWJYISDSA-N 0 0 407.543 3.157 40 10 HGCBRN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ncccc1C ZINC000223584322 568552422 /nfs/dbraw/zinc/55/24/22/568552422.db2.gz GVIXUSQSWSGSGN-UXHICEINSA-N 0 0 407.543 3.157 40 10 HGCBRN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccc(C)cn1 ZINC000223584631 568552423 /nfs/dbraw/zinc/55/24/23/568552423.db2.gz QDBLISWQKNTSOY-LEWJYISDSA-N 0 0 407.543 3.157 40 10 HGCBRN COc1ccc(-n2c(C)ccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCO)cc1 ZINC000223598693 568552891 /nfs/dbraw/zinc/55/28/91/568552891.db2.gz SGOIBMOAZLBIBC-NHCUHLMSSA-N 0 0 408.527 3.154 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 ZINC000223997364 568565791 /nfs/dbraw/zinc/56/57/91/568565791.db2.gz VQMAIZRMBSQYIL-UHFFFAOYSA-N 0 0 423.966 3.269 40 10 HGCBRN CNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2ccc(N3CCC(C)CC3)cc2)c1 ZINC000225413389 568635466 /nfs/dbraw/zinc/63/54/66/568635466.db2.gz OVRWGJXNSIAVRC-KRWDZBQOSA-N 0 0 415.559 3.322 40 10 HGCBRN Cc1ccc(NC(=S)NCc2ccc(N3CCOCC3)cc2)cc1N1CCCC1=O ZINC000225421933 568636743 /nfs/dbraw/zinc/63/67/43/568636743.db2.gz FATLCUHZRVLGIK-UHFFFAOYSA-N 0 0 424.570 3.445 40 10 HGCBRN CCOc1c(Cl)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br ZINC000059139395 568701647 /nfs/dbraw/zinc/70/16/47/568701647.db2.gz OGTSDHWZKLWWNL-UHFFFAOYSA-N 0 0 417.712 3.100 40 10 HGCBRN Cc1cccc(OCC2=NN3C(=NC(=O)/C(=C\c4ccc5c(c4)OCO5)C3=N)S2)c1 ZINC000003890225 568928663 /nfs/dbraw/zinc/92/86/63/568928663.db2.gz VUHXOEJKPMKVEA-HQNNINPFSA-N 0 0 420.450 3.422 40 10 HGCBRN O=C(CCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)Nc1ccccc1O ZINC000054360750 569072231 /nfs/dbraw/zinc/07/22/31/569072231.db2.gz XZLPTYZJMDJJBL-WJDWOHSUSA-N 0 0 400.481 3.328 40 10 HGCBRN COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(N(C)C)cc3)SC2=S)cc1 ZINC000033795089 569360463 /nfs/dbraw/zinc/36/04/63/569360463.db2.gz LJSSQXJMKOIRFG-SFQUDFHCSA-N 0 0 413.524 3.307 40 10 HGCBRN COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)SC2=S)cc1 ZINC000107575985 569360876 /nfs/dbraw/zinc/36/08/76/569360876.db2.gz XIGVYYAOQJSFAA-XNTDXEJSSA-N 0 0 415.452 3.150 40 10 HGCBRN Cc1cccc(N(CC(=O)NCc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)c1 ZINC000010113140 132345228 /nfs/dbraw/zinc/34/52/28/132345228.db2.gz OQEQHQMNELISAA-UHFFFAOYSA-N 0 0 415.559 3.068 40 10 HGCBRN CC(=O)N1CCCc2cc(S(=O)(=O)NCc3ccc(N4CCCC4)cc3)ccc21 ZINC000042168660 519563699 /nfs/dbraw/zinc/56/36/99/519563699.db2.gz RWCBAOZLOXJFQQ-UHFFFAOYSA-N 0 0 413.543 3.064 40 10 HGCBRN CC(=O)Oc1ccc(/C=C2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)cc1 ZINC000041076243 519758937 /nfs/dbraw/zinc/75/89/37/519758937.db2.gz MGCZLPILIYTZSK-ZJNHSXOMSA-N 0 0 404.451 3.474 40 10 HGCBRN CC1=CC2=NC(=O)/C(=C/c3ccc(OCc4ccc5c(c4)OCO5)cc3)C(=N)N2O1 ZINC000041078313 520853301 /nfs/dbraw/zinc/85/33/01/520853301.db2.gz RVNVRFGUXQJIFT-HAPQTGPLSA-N 0 0 403.394 3.445 40 10 HGCBRN COc1ccc(N2CCN(C(=O)CCc3nc(-c4cccc(OC)c4)no3)CC2)cc1 ZINC000225824794 524410560 /nfs/dbraw/zinc/41/05/60/524410560.db2.gz BHVFDKDWGHJYHH-UHFFFAOYSA-N 0 0 422.485 3.035 40 10 HGCBRN COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cccc(C)c4)o3)CC2)cc1 ZINC000000882257 524413665 /nfs/dbraw/zinc/41/36/65/524413665.db2.gz BTKAJRKSVDYZCY-UHFFFAOYSA-N 0 0 424.526 3.495 40 10 HGCBRN COc1ccc(OC)c(/C=C2/SC(=S)N(NC(=O)c3ccc(F)cc3)C2=O)c1 ZINC000001755259 557285014 /nfs/dbraw/zinc/28/50/14/557285014.db2.gz SOTMRFNECNJNLR-MHWRWJLKSA-N 0 0 418.471 3.389 40 10 HGCBRN COc1cc(N2N=C(C)C(=CNNc3ccc([N+](=O)[O-])cc3)C2=O)ccc1Cl ZINC000408526873 557288300 /nfs/dbraw/zinc/28/83/00/557288300.db2.gz DHRDCQIJFFTHNV-GDNBJRDFSA-N 0 0 401.810 3.480 40 10 HGCBRN COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Br)c1OC(C)C ZINC000408530102 557297732 /nfs/dbraw/zinc/29/77/32/557297732.db2.gz KQQKLBGFBUDONW-QPEQYQDCSA-N 0 0 413.293 3.351 40 10 HGCBRN COc1cccc(/C=C2\SC(=S)N(NC(=O)Cc3ccccc3)C2=O)c1OC ZINC000005551806 557661045 /nfs/dbraw/zinc/66/10/45/557661045.db2.gz PLJBRYSOXDYPPS-VBKFSLOCSA-N 0 0 414.508 3.179 40 10 HGCBRN CCC(=O)N1[C@H](C)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000005945920 557681874 /nfs/dbraw/zinc/68/18/74/557681874.db2.gz JMFSDLBNXDEANR-VGSWGCGISA-N 0 0 415.559 3.391 40 10 HGCBRN CCOC(=O)c1ccccc1NC(=O)C[C@H]1SC(=S)N(Cc2ccco2)C1=O ZINC000009189406 557826802 /nfs/dbraw/zinc/82/68/02/557826802.db2.gz KVIHQJJKGDHXNJ-OAHLLOKOSA-N 0 0 418.496 3.214 40 10 HGCBRN COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4O)N(c4ccccc4)O[C@@H]3C2=O)cc1 ZINC000100870199 558800080 /nfs/dbraw/zinc/80/00/80/558800080.db2.gz YSVKRYZWYMEBMB-FSSWDIPSSA-N 0 0 416.433 3.452 40 10 HGCBRN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000018116894 558831481 /nfs/dbraw/zinc/83/14/81/558831481.db2.gz BRPXBFGWZBBNCG-QHAWAJNXSA-N 0 0 423.424 3.382 40 10 HGCBRN COc1ccc(N2CCN([C@H](c3nnnn3CCc3ccccc3)C(C)C)CC2)cc1 ZINC000057671872 558889735 /nfs/dbraw/zinc/88/97/35/558889735.db2.gz OYLYCFUSDUNROE-QHCPKHFHSA-N 0 0 420.561 3.444 40 10 HGCBRN CCc1noc(-c2ccc(N3CCN(c4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)n1 ZINC000072242789 558932416 /nfs/dbraw/zinc/93/24/16/558932416.db2.gz VEWOZYWRMYHDBD-UHFFFAOYSA-N 0 0 423.429 3.263 40 10 HGCBRN CN1CCCc2cc(CNC(=O)[C@H]3CC[C@H](CNC(=O)c4cccnc4)CC3)ccc21 ZINC000257319941 559012104 /nfs/dbraw/zinc/01/21/04/559012104.db2.gz VURMZFIRLPGHOD-KESTWPANSA-N 0 0 420.557 3.317 40 10 HGCBRN C[C@H](C(=O)N1CCCC[C@@H]1CCO)N1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000033583026 559215438 /nfs/dbraw/zinc/21/54/38/559215438.db2.gz PMELIGHKNHXTEV-LKSWFREXSA-N 0 0 404.557 3.040 40 10 HGCBRN COC(=O)COc1ccc(/C=C2\C(=O)N(c3ccccc3)C(C)=C2C(=O)OC)cc1 ZINC000408782139 560641121 /nfs/dbraw/zinc/64/11/21/560641121.db2.gz WDYVSDKPIXITFS-UYRXBGFRSA-N 0 0 407.422 3.116 40 10 HGCBRN O=C1NC(=S)NC(=O)C1=Cc1cc(Br)ccc1Cc1ccccc1F ZINC000408867320 560648538 /nfs/dbraw/zinc/64/85/38/560648538.db2.gz IEPBRNUEHMAZIH-UHFFFAOYSA-N 0 0 419.275 3.093 40 10 HGCBRN CCOc1cc(C=C2C(=O)NC(=S)N(C)C2=O)ccc1OCc1ccccc1F ZINC000408908700 560652797 /nfs/dbraw/zinc/65/27/97/560652797.db2.gz CUZZMFDSCPXSQE-XNTDXEJSSA-N 0 0 414.458 3.060 40 10 HGCBRN COC(=O)COc1ccc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)cc1 ZINC000409197674 560690764 /nfs/dbraw/zinc/69/07/64/560690764.db2.gz LXGIHFTYKMEBIM-YBEGLDIGSA-N 0 0 402.497 3.194 40 10 HGCBRN COc1ccc(N2CCN([C@H](c3nnnn3C(C)(C)C)c3ccc(F)cc3)CC2)cc1 ZINC000020139344 560881104 /nfs/dbraw/zinc/88/11/04/560881104.db2.gz BUNGGRIKQGEZNN-NRFANRHFSA-N 0 0 424.524 3.487 40 10 HGCBRN CC[C@@H](c1nnnn1CCc1ccccc1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000057671833 568493683 /nfs/dbraw/zinc/49/36/83/568493683.db2.gz TXIWRHHYCIURDQ-QFIPXVFZSA-N 0 0 406.534 3.198 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)[C@@H](C)N(c2cccc(C)c2)S(C)(=O)=O)cc1 ZINC000222843729 568528201 /nfs/dbraw/zinc/52/82/01/568528201.db2.gz VVQPFNUNVRLZCV-GOSISDBHSA-N 0 0 417.575 3.312 40 10 HGCBRN CCc1ccccc1N(CC(=O)NCc1ccc(N(CC)CC)cc1)S(C)(=O)=O ZINC000223299957 568544485 /nfs/dbraw/zinc/54/44/85/568544485.db2.gz RXFKLKXEDMXEFY-UHFFFAOYSA-N 0 0 417.575 3.178 40 10 HGCBRN CCN(CC)c1ccc(CNS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1 ZINC000223436490 568548895 /nfs/dbraw/zinc/54/88/95/568548895.db2.gz IZXOJUSZGUIKSE-UHFFFAOYSA-N 0 0 415.559 3.447 40 10 HGCBRN COc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCO)c2C)cc1 ZINC000223578844 568552158 /nfs/dbraw/zinc/55/21/58/568552158.db2.gz YYRSFCMNPXIQQE-YADHBBJMSA-N 0 0 422.554 3.463 40 10 HGCBRN COc1ccc(-n2c(C)ccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCO)cc1 ZINC000223598814 568552850 /nfs/dbraw/zinc/55/28/50/568552850.db2.gz SGOIBMOAZLBIBC-LEWJYISDSA-N 0 0 408.527 3.154 40 10 HGCBRN Cc1ccc(C(=O)N(C)Cc2ccc(N(C)C)cc2)cc1N1CCCCS1(=O)=O ZINC000224517091 568583381 /nfs/dbraw/zinc/58/33/81/568583381.db2.gz HGASGAILUCNHFA-UHFFFAOYSA-N 0 0 415.559 3.263 40 10 HGCBRN CCN(CC)c1ccc(CNC(=O)CCCN(C)S(=O)(=O)c2ccccc2)cc1 ZINC000224521432 568583525 /nfs/dbraw/zinc/58/35/25/568583525.db2.gz OORIOGLXBNYYRF-UHFFFAOYSA-N 0 0 417.575 3.250 40 10 HGCBRN O=C1CCCN1c1ccc(NC(=S)NCc2ccc(N3CCOCC3)cc2)cc1 ZINC000225421359 568636502 /nfs/dbraw/zinc/63/65/02/568636502.db2.gz AEHZXYMTKYEMDQ-UHFFFAOYSA-N 0 0 410.543 3.137 40 10 HGCBRN CCOC(=O)[C@@H](Cc1ccccc1)N1C(=O)C(=CNc2nccs2)SC1=S ZINC000256055839 568774883 /nfs/dbraw/zinc/77/48/83/568774883.db2.gz WFVFDFQDILFUSP-KECPUOCWSA-N 0 0 419.553 3.431 40 10 HGCBRN O=C(CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)N1CCCC[C@H]1CCO ZINC000028296892 568784133 /nfs/dbraw/zinc/78/41/33/568784133.db2.gz CILDXSMQAZXEAV-YKBBIGDRSA-N 0 0 422.547 3.181 40 10 HGCBRN CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(N(C)C)cc1 ZINC000261362230 568819388 /nfs/dbraw/zinc/81/93/88/568819388.db2.gz CJMNYABCGJUNGA-NRFANRHFSA-O 0 0 422.534 3.228 40 10 HGCBRN COc1ccc(N2CCN(C(=O)COc3cccc4ccccc43)CC2)c([N+](=O)[O-])c1 ZINC000107619074 569360999 /nfs/dbraw/zinc/36/09/99/569360999.db2.gz AEESXORIDDWCFE-UHFFFAOYSA-N 0 0 421.453 3.484 40 10 HGCBRN CCC(=O)N1c2ccccc2-c2c(=O)[n-]c(SC)n[n+]2[C@H]1c1ccc(N(C)C)cc1 ZINC000261365258 569413712 /nfs/dbraw/zinc/41/37/12/569413712.db2.gz QZAYYHJNKPCYMW-NRFANRHFSA-O 0 0 422.534 3.228 40 10 HGCBRN COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccccc4C)o3)CC2)cc1 ZINC000000882278 524412289 /nfs/dbraw/zinc/41/22/89/524412289.db2.gz PKBVYKBDPVSLIB-UHFFFAOYSA-N 0 0 424.526 3.495 40 10 HGCBRN N=C1/C(=C/c2ccc(Br)o2)C(=O)N=C2SC(N3CCCCC3)=NN21 ZINC000041084802 526837392 /nfs/dbraw/zinc/83/73/92/526837392.db2.gz DBNURUPTIKMSCX-HBTROGLPSA-N 0 0 408.281 3.105 40 10 HGCBRN S=C(NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)Nc1ccccc1 ZINC000408726342 557780561 /nfs/dbraw/zinc/78/05/61/557780561.db2.gz SEZYQCBOMVZBSJ-UHFFFAOYSA-N 0 0 420.546 3.341 40 10 HGCBRN COc1ccc(C(=O)NN2C(=O)/C(=C\c3nc4ccccc4n3C)SC2=S)cc1 ZINC000008869983 557812577 /nfs/dbraw/zinc/81/25/77/557812577.db2.gz JPFXXEXKQZAXEC-LFIBNONCSA-N 0 0 424.507 3.128 40 10 HGCBRN CN(C)c1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(O)cc3)C2=O)cc1 ZINC000028294951 558698727 /nfs/dbraw/zinc/69/87/27/558698727.db2.gz MNQHJEYNQFDVJW-BOPFTXTBSA-N 0 0 413.524 3.298 40 10 HGCBRN C[C@H]1CCC[C@@H](NC(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)[C@H]1C ZINC000102684730 559151835 /nfs/dbraw/zinc/15/18/35/559151835.db2.gz ZBMXUUQVKKVKFH-AUSJPIAWSA-N 0 0 420.509 3.421 40 10 HGCBRN O=C1[C@@H]2[C@H](c3ccc(O)c(O)c3)N(c3ccccc3)O[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102761546 559152630 /nfs/dbraw/zinc/15/26/30/559152630.db2.gz ZYLNGPQLLWQJDG-HKBOAZHASA-N 0 0 420.396 3.288 40 10 HGCBRN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 ZINC000408777872 560640691 /nfs/dbraw/zinc/64/06/91/560640691.db2.gz KTYBEDYUBYZJEF-UNOMPAQXSA-N 0 0 424.428 3.146 40 10 HGCBRN CCS(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)CC1 ZINC000260507949 560640892 /nfs/dbraw/zinc/64/08/92/560640892.db2.gz 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C[C@H](NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)c1ccc(N2CCC(C)CC2)cc1 ZINC000219018714 568485993 /nfs/dbraw/zinc/48/59/93/568485993.db2.gz ZIWBBZRTTCJSQD-YUXAGFNASA-N 0 0 423.557 3.441 40 10 HGCBRN COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000033606773 568697545 /nfs/dbraw/zinc/69/75/45/568697545.db2.gz KNXYROVXMUNUDS-LFIBNONCSA-N 0 0 421.521 3.294 40 10 HGCBRN COC(=O)[C@H](C)N1C(=O)/C(=C/c2cc(Br)ccc2OC)SC1=S ZINC000001239095 569320327 /nfs/dbraw/zinc/32/03/27/569320327.db2.gz DVEBHTMHQRNPNH-VQLBTBKJSA-N 0 0 416.318 3.220 40 10 HGCBRN COC(=O)c1cccc(-n2c(C)cc(/C=C3/C(=O)NN(c4ccccc4)C3=O)c2C)c1 ZINC000033390115 569360190 /nfs/dbraw/zinc/36/01/90/569360190.db2.gz QCJSQZGSGXBOLW-STZFKDTASA-N 0 0 415.449 3.342 40 10 HGCBRN Cc1cc(N2CCCC2)c(F)cc1/C=C1\NC(=O)N(CC(=O)Nc2ccccc2)C1=O ZINC000107874401 569361131 /nfs/dbraw/zinc/36/11/31/569361131.db2.gz XGJNBPXZBNAPHY-UYRXBGFRSA-N 0 0 422.460 3.266 40 10 HGCBRN Cc1c(C(=O)N[C@@H](C)c2ccc(N3CCOCC3)cc2)cccc1N1CCOCC1 ZINC000019716594 132469377 /nfs/dbraw/zinc/46/93/77/132469377.db2.gz VOWNSHDHOYRTDR-IBGZPJMESA-N 0 0 409.530 3.159 40 10 HGCBRN COc1cc([C@@H](Nc2ncccn2)c2cc3c(cc2O)OCO3)cc(OC)c1OC ZINC000001586970 557274373 /nfs/dbraw/zinc/27/43/73/557274373.db2.gz YPOUNHHTZWEASN-LJQANCHMSA-N 0 0 411.414 3.138 40 10 HGCBRN O=C(NN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001799104 557289002 /nfs/dbraw/zinc/28/90/02/557289002.db2.gz OZEOIVCNXUBVHK-NTEUORMPSA-N 0 0 403.416 3.280 40 10 HGCBRN COC(=O)C1=C(C)N(c2ccc(C(=O)OC)cc2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000408528693 557292626 /nfs/dbraw/zinc/29/26/26/557292626.db2.gz FAZYQEOTPZDQEI-PDGQHHTCSA-N 0 0 422.393 3.259 40 10 HGCBRN COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)C1=O ZINC000408549280 557394445 /nfs/dbraw/zinc/39/44/45/557394445.db2.gz RWCJSSIAHAEIFO-VIZOYTHASA-N 0 0 422.268 3.467 40 10 HGCBRN CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(C)c1 ZINC000408552007 557440693 /nfs/dbraw/zinc/44/06/93/557440693.db2.gz RERSNDFDIBVYRO-QGOAFFKASA-N 0 0 401.532 3.500 40 10 HGCBRN COC(=O)C1=C(C)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1cc(OC)ccc1OC ZINC000408583804 557483056 /nfs/dbraw/zinc/48/30/56/557483056.db2.gz KJKQXXXOZRUULA-PDGQHHTCSA-N 0 0 424.409 3.489 40 10 HGCBRN O=C(NN1C(=O)/C(=C/c2ccc[nH]2)SC1=S)c1ccc(Br)cc1 ZINC000005552844 557661480 /nfs/dbraw/zinc/66/14/80/557661480.db2.gz WMFBVBJUTPYKHW-WQLSENKSSA-N 0 0 408.302 3.323 40 10 HGCBRN COc1ccc(N2CC[C@@]3(C2)CN(C(=O)CCc2cncnc2)CCC3(F)F)cc1 ZINC000585101795 559024928 /nfs/dbraw/zinc/02/49/28/559024928.db2.gz HAKDNUPRCRSGQX-OAQYLSRUSA-N 0 0 416.472 3.182 40 10 HGCBRN Cc1cc(=O)n2c(n1)NC(N1CCc3ccccc31)=N[C@H]2c1ccc(N(C)C)cc1 ZINC000104279941 559159871 /nfs/dbraw/zinc/15/98/71/559159871.db2.gz BGDUYNUHDWHOKW-OAQYLSRUSA-N 0 0 400.486 3.009 40 10 HGCBRN COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccc(C)cc4)o3)CC2)cc1 ZINC000000882244 560539958 /nfs/dbraw/zinc/53/99/58/560539958.db2.gz FYBJGIMHQXUEMO-UHFFFAOYSA-N 0 0 424.526 3.495 40 10 HGCBRN 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ZINC000015674841 291235099 /nfs/dbraw/zinc/23/50/99/291235099.db2.gz ZWPMIXJMKUYMMX-MOPGFXCFSA-N 0 0 409.446 3.019 40 10 biogenic,in-vitro HGCBRN CN1C(=O)/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)c2ccccc21 ZINC000001441137 557264152 /nfs/dbraw/zinc/26/41/52/557264152.db2.gz BVMAPZJRQOBJPZ-LZAZYHHXSA-N 0 0 415.493 3.454 40 10 HGCBRN COc1ccc(OC)c(/C=C2\SC(=S)N(NC(=O)Cc3ccccc3)C2=O)c1 ZINC000005551812 557661102 /nfs/dbraw/zinc/66/11/02/557661102.db2.gz QXIBSHKXMFERDY-ATVHPVEESA-N 0 0 414.508 3.179 40 10 HGCBRN COC(=O)C1=C(C)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1ccc(C(=O)OC)cc1 ZINC000035374436 557702660 /nfs/dbraw/zinc/70/26/60/557702660.db2.gz HBXKJZWYYZSHGZ-PDGQHHTCSA-N 0 0 422.393 3.259 40 10 HGCBRN CC(=O)NC1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)S1 ZINC000408754102 557816571 /nfs/dbraw/zinc/81/65/71/557816571.db2.gz DKFJGWZLUUKGGE-WQRHYEAKSA-N 0 0 409.467 3.119 40 10 HGCBRN C[C@@H](Oc1ccc(Br)cc1)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000054285268 558867328 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