smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC/N=C1/SC(CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1CC ZINC000100865871 520206207 /nfs/dbraw/zinc/20/62/07/520206207.db2.gz NDFGXBGBNWDOJU-XEXOPBTESA-N 0 2 423.560 3.082 50 30 HGEALN CC/N=C1/S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1CC ZINC000100865871 520206219 /nfs/dbraw/zinc/20/62/19/520206219.db2.gz NDFGXBGBNWDOJU-XEXOPBTESA-N 0 2 423.560 3.082 50 30 HGEALN O=C(CC1S/C(=N/N=C/c2c(F)cccc2Cl)NC1=O)Nc1ccccc1 ZINC000004756165 557594203 /nfs/dbraw/zinc/59/42/03/557594203.db2.gz WWYSJNJWSAUBEK-LKKXKRCMSA-N 0 2 404.854 3.429 50 30 HGEALN O=C(C[C@@H]1S/C(=N/N=C/c2c(F)cccc2Cl)NC1=O)Nc1ccccc1 ZINC000004756165 557594205 /nfs/dbraw/zinc/59/42/05/557594205.db2.gz WWYSJNJWSAUBEK-LKKXKRCMSA-N 0 2 404.854 3.429 50 30 HGEALN CC(=O)Oc1ccc(C)cc1NC(=O)CC1S/C(=N\N=C2CCCCC2)NC1=O ZINC000005578453 557663015 /nfs/dbraw/zinc/66/30/15/557663015.db2.gz MESZUNKTCYOZRK-KRWDZBQOSA-N 0 2 416.503 3.157 50 30 HGEALN CC(=O)Oc1ccc(C)cc1NC(=O)C[C@@H]1S/C(=N\N=C2CCCCC2)NC1=O ZINC000005578453 557663017 /nfs/dbraw/zinc/66/30/17/557663017.db2.gz MESZUNKTCYOZRK-KRWDZBQOSA-N 0 2 416.503 3.157 50 30 HGEALN CC(=O)Oc1ccccc1NC(=O)CC1S/C(=N\c2ccc(F)cc2)N(C)C1=O ZINC000017084473 558815939 /nfs/dbraw/zinc/81/59/39/558815939.db2.gz BZMUNIQZABYXLJ-SLNYWTKHSA-N 0 2 415.446 3.341 50 30 HGEALN CC(=O)Oc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(C)C1=O ZINC000017084473 558815941 /nfs/dbraw/zinc/81/59/41/558815941.db2.gz BZMUNIQZABYXLJ-SLNYWTKHSA-N 0 2 415.446 3.341 50 30 HGEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000009233643 559070542 /nfs/dbraw/zinc/07/05/42/559070542.db2.gz FIKNMRWGUMMGNI-AWEZNQCLSA-N 0 2 412.383 3.131 50 30 HGEALN COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1 ZINC000005238294 560548631 /nfs/dbraw/zinc/54/86/31/560548631.db2.gz ZCTBDFPOJJAPLY-UHFFFAOYSA-N 0 2 406.467 3.356 50 30 HGEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102803362 560826448 /nfs/dbraw/zinc/82/64/48/560826448.db2.gz VLTNUEMAOSBZGV-HVESIFNPSA-N 0 2 409.354 3.419 50 30 HGEALN N#Cc1c2c(sc1NC=C1C(=O)NC(=O)N(c3cccc(Cl)c3)C1=O)CCC2 ZINC000103247776 560840497 /nfs/dbraw/zinc/84/04/97/560840497.db2.gz NKBVEHZOEWDLIR-NTEUORMPSA-N 0 2 412.858 3.341 50 30 HGEALN N#Cc1c2c(sc1NC=C1C(=O)NC(=O)N(c3ccc(Cl)cc3)C1=O)CCC2 ZINC000103871842 560844612 /nfs/dbraw/zinc/84/46/12/560844612.db2.gz ILFBOEKFDMFCQL-NTEUORMPSA-N 0 2 412.858 3.341 50 30 HGEALN C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)NCc1ccc(F)cc1 ZINC000024754820 568461330 /nfs/dbraw/zinc/46/13/30/568461330.db2.gz BLYAWFZBDCPROD-CYBMUJFWSA-N 0 2 408.458 3.245 50 30 HGEALN COc1ccc(-c2nc(SCC(=O)NC3CCCCCC3)[nH]c(=O)c2C#N)cc1 ZINC000030587725 568872893 /nfs/dbraw/zinc/87/28/93/568872893.db2.gz IAIRHEZERSVQEI-UHFFFAOYSA-N 0 2 412.515 3.248 50 30 HGEALN O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000001310797 568913901 /nfs/dbraw/zinc/91/39/01/568913901.db2.gz NFEOIQXNGDXRIF-YDZHTSKRSA-N 0 2 416.393 3.472 50 30 HGEALN N#Cc1c(=O)[nH]c(SCC(=O)OCCOc2ccccc2)nc1-c1ccccc1 ZINC000008844194 571124819 /nfs/dbraw/zinc/12/48/19/571124819.db2.gz BQLSBROKRPSDSM-UHFFFAOYSA-N 0 2 407.451 3.435 50 30 HGEALN COC(=O)c1ccc(COc2ccccc2C=NN2C(=S)N=NC2C(F)F)o1 ZINC000002793292 557764798 /nfs/dbraw/zinc/76/47/98/557764798.db2.gz JCEKUPYCTNAZBU-DNTJNYDQSA-N 0 2 408.386 3.345 50 30 HGEALN N#CC1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1Cl ZINC000019961634 558315742 /nfs/dbraw/zinc/31/57/42/558315742.db2.gz MGFYBOAEMROXNO-TZMCWYRMSA-N 0 2 418.284 3.291 50 30 HGEALN N#C[C@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1Cl ZINC000019961634 558315746 /nfs/dbraw/zinc/31/57/46/558315746.db2.gz MGFYBOAEMROXNO-TZMCWYRMSA-N 0 2 418.284 3.291 50 30 HGEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3ccc(C)cc3)NC2=O)cc1 ZINC000015231773 558729248 /nfs/dbraw/zinc/72/92/48/558729248.db2.gz FGNGVMHZHRVSRX-KRWDZBQOSA-N 0 2 411.483 3.420 50 30 HGEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C)cc3)NC2=O)cc1 ZINC000015231773 558729249 /nfs/dbraw/zinc/72/92/49/558729249.db2.gz FGNGVMHZHRVSRX-KRWDZBQOSA-N 0 2 411.483 3.420 50 30 HGEALN O=C(CC1S/C(=N/N=C/c2c(F)cccc2Cl)NC1=O)Nc1ccccc1 ZINC000016115521 558772626 /nfs/dbraw/zinc/77/26/26/558772626.db2.gz WWYSJNJWSAUBEK-SBUZPKSBSA-N 0 2 404.854 3.429 50 30 HGEALN O=C(C[C@H]1S/C(=N/N=C/c2c(F)cccc2Cl)NC1=O)Nc1ccccc1 ZINC000016115521 558772628 /nfs/dbraw/zinc/77/26/28/558772628.db2.gz WWYSJNJWSAUBEK-SBUZPKSBSA-N 0 2 404.854 3.429 50 30 HGEALN CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000095201969 559079445 /nfs/dbraw/zinc/07/94/45/559079445.db2.gz QYPDLTUSLNXUOZ-FQEVSTJZSA-N 0 2 411.458 3.281 50 30 HGEALN COc1cccc(NC(=O)CC2S/C(=N\N=C\c3ccc(Cl)cc3)NC2=O)c1 ZINC000005022269 559229397 /nfs/dbraw/zinc/22/93/97/559229397.db2.gz CZKAQPMCAGLMKM-XYHOIZSOSA-N 0 2 416.890 3.299 50 30 HGEALN COc1cccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(Cl)cc3)NC2=O)c1 ZINC000005022269 559229398 /nfs/dbraw/zinc/22/93/98/559229398.db2.gz CZKAQPMCAGLMKM-XYHOIZSOSA-N 0 2 416.890 3.299 50 30 HGEALN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2ccccc2F)cc1 ZINC000011914357 559267511 /nfs/dbraw/zinc/26/75/11/559267511.db2.gz IJLHABDTVZMUNY-FQEVSTJZSA-N 0 2 413.445 3.431 50 30 HGEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCO)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102875419 560830537 /nfs/dbraw/zinc/83/05/37/560830537.db2.gz UDRBKOWMCIBDLR-HVESIFNPSA-N 0 2 416.817 3.052 50 30 HGEALN CCc1nnc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)s1 ZINC000002745833 568806037 /nfs/dbraw/zinc/80/60/37/568806037.db2.gz LXACOUYSVAWFII-JTQLQIEISA-N 0 2 412.500 3.254 50 30 HGEALN O=C(CC1S/C(=N/N=C\C=C/c2ccccc2)NC1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009971537 571293291 /nfs/dbraw/zinc/29/32/91/571293291.db2.gz LKALPKNKLUZEGO-YNYKENFLSA-N 0 2 423.454 3.210 50 30 HGEALN O=C(C[C@H]1S/C(=N/N=C\C=C/c2ccccc2)NC1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009971537 571293292 /nfs/dbraw/zinc/29/32/92/571293292.db2.gz LKALPKNKLUZEGO-YNYKENFLSA-N 0 2 423.454 3.210 50 30 HGEALN C=CCOc1ccc(-c2nnc(CCC(=O)NCc3cccc(C)c3)c(=O)[nH]2)cc1 ZINC000034762841 519009693 /nfs/dbraw/zinc/00/96/93/519009693.db2.gz XOJABOVPWNTUKA-UHFFFAOYSA-N 0 2 404.470 3.366 50 30 HGEALN COc1ccc(NC(=O)CC2S/C(=N\N=C\c3ccc(Cl)cc3)NC2=O)cc1 ZINC000004996109 559225945 /nfs/dbraw/zinc/22/59/45/559225945.db2.gz BQBOKJZYZCMTHE-XYHOIZSOSA-N 0 2 416.890 3.299 50 30 HGEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(Cl)cc3)NC2=O)cc1 ZINC000004996109 559225946 /nfs/dbraw/zinc/22/59/46/559225946.db2.gz BQBOKJZYZCMTHE-XYHOIZSOSA-N 0 2 416.890 3.299 50 30 HGEALN Cn1c(O)c(C(=Nc2ccccc2)SCc2ccccc2Cl)c(=O)n(C)c1=O ZINC000102646458 560819768 /nfs/dbraw/zinc/81/97/68/560819768.db2.gz YKAJIFJFHXKCIC-XLNRJJMWSA-N 0 2 415.902 3.455 50 30 HGEALN Cn1c(O)c(/C(=N/c2ccccc2)SCc2ccccc2Cl)c(=O)n(C)c1=O ZINC000102646458 560819769 /nfs/dbraw/zinc/81/97/69/560819769.db2.gz YKAJIFJFHXKCIC-XLNRJJMWSA-N 0 2 415.902 3.455 50 30 HGEALN COc1ccccc1/N=C1\SC(CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C ZINC000004916213 569071638 /nfs/dbraw/zinc/07/16/38/569071638.db2.gz GULDZOVELMZRNH-XOMICKMZSA-N 0 2 414.443 3.194 50 30 HGEALN COc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C ZINC000004916213 569071639 /nfs/dbraw/zinc/07/16/39/569071639.db2.gz GULDZOVELMZRNH-XOMICKMZSA-N 0 2 414.443 3.194 50 30 HGEALN Cc1n[nH]c(NS(=O)(=O)c2ccc(C#N)cc2C)c1-c1ccc2c(c1)OCCO2 ZINC000089591315 569260877 /nfs/dbraw/zinc/26/08/77/569260877.db2.gz VVYQZAIEWOSLRV-UHFFFAOYSA-N 0 2 410.455 3.137 50 30 HGEALN Cc1[nH]nc(NS(=O)(=O)c2ccc(C#N)cc2C)c1-c1ccc2c(c1)OCCO2 ZINC000089591315 569260878 /nfs/dbraw/zinc/26/08/78/569260878.db2.gz VVYQZAIEWOSLRV-UHFFFAOYSA-N 0 2 410.455 3.137 50 30 HGEALN C#CCN(CC(F)(F)F)C(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000040152697 518258032 /nfs/dbraw/zinc/25/80/32/518258032.db2.gz DODNCKIDAURAHR-UHFFFAOYSA-N 0 2 416.446 3.116 50 30 HGEALN CC[NH+]=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000027062790 521509148 /nfs/dbraw/zinc/50/91/48/521509148.db2.gz HLZMIUUSXSJTPR-MRXNPFEDSA-N 0 2 415.446 3.186 50 30 HGEALN COc1ccccc1CN=C1NC(=O)C(CC(=O)Nc2ccc(C(C)=O)cc2)S1 ZINC000006905851 524367812 /nfs/dbraw/zinc/36/78/12/524367812.db2.gz DCSOKQMXYPCHIF-GOSISDBHSA-N 0 2 411.483 3.014 50 30 HGEALN COc1ccccc1CN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S1 ZINC000006905851 524367861 /nfs/dbraw/zinc/36/78/61/524367861.db2.gz DCSOKQMXYPCHIF-GOSISDBHSA-N 0 2 411.483 3.014 50 30 HGEALN CCNC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004699872 557583469 /nfs/dbraw/zinc/58/34/69/557583469.db2.gz ASJVCLYSNPXCPB-YQMDHOPXSA-N 0 2 415.490 3.492 50 30 HGEALN CCNC(=O)CC1S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004699872 557583471 /nfs/dbraw/zinc/58/34/71/557583471.db2.gz ASJVCLYSNPXCPB-YQMDHOPXSA-N 0 2 415.490 3.492 50 30 HGEALN CCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000004755567 557593513 /nfs/dbraw/zinc/59/35/13/557593513.db2.gz IKLLMEMBTRSYMI-MNOULKQQSA-N 0 2 410.499 3.344 50 30 HGEALN CCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000004755567 557593516 /nfs/dbraw/zinc/59/35/16/557593516.db2.gz IKLLMEMBTRSYMI-MNOULKQQSA-N 0 2 410.499 3.344 50 30 HGEALN COc1ccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000005101644 557635790 /nfs/dbraw/zinc/63/57/90/557635790.db2.gz ZOZGXVQQGHDIRX-MAKCPWPFSA-N 0 2 410.499 3.344 50 30 HGEALN COc1ccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000005101644 557635792 /nfs/dbraw/zinc/63/57/92/557635792.db2.gz ZOZGXVQQGHDIRX-MAKCPWPFSA-N 0 2 410.499 3.344 50 30 HGEALN COc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1 ZINC000005238245 560548605 /nfs/dbraw/zinc/54/86/05/560548605.db2.gz IOLGCJXEJYGFRO-CYBMUJFWSA-N 0 2 406.467 3.436 50 30 HGEALN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000002946866 560732809 /nfs/dbraw/zinc/73/28/09/560732809.db2.gz PRPGYTLKYJHPEF-QGOAFFKASA-N 0 2 404.422 3.072 50 30 HGEALN CCOC(=O)c1sc(NC(=O)c2nn(CC)cc2Br)c(C#N)c1C ZINC000002487596 560771991 /nfs/dbraw/zinc/77/19/91/560771991.db2.gz BZULWZGAXVOGBQ-UHFFFAOYSA-N 0 2 411.281 3.336 50 30 HGEALN C=CCn1c(=O)c2ccc(C(=O)Nc3ccc4oc(N(C)C)nc4c3)cc2[nH]c1=S ZINC000101689346 560799369 /nfs/dbraw/zinc/79/93/69/560799369.db2.gz QMTGRKGRIDFOTP-UHFFFAOYSA-N 0 2 421.482 3.331 50 30 HGEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCO)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102875415 560830534 /nfs/dbraw/zinc/83/05/34/560830534.db2.gz UDRBKOWMCIBDLR-GROYHEBESA-N 0 2 416.817 3.052 50 30 HGEALN C[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)NCc1ccc(F)cc1 ZINC000024754825 568461306 /nfs/dbraw/zinc/46/13/06/568461306.db2.gz BLYAWFZBDCPROD-ZDUSSCGKSA-N 0 2 408.458 3.245 50 30 HGEALN CCOc1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2Cn2cc[nH+]c2)cc1OC ZINC000095469295 568625538 /nfs/dbraw/zinc/62/55/38/568625538.db2.gz VPTMGLBYRSWGHH-UHFFFAOYSA-N 0 2 415.471 3.032 50 30 HGEALN O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCCCO)C1=O)NCc1ccccc1 ZINC000101723972 569008183 /nfs/dbraw/zinc/00/81/83/569008183.db2.gz SPGGVFYZAQECQZ-MAVBTGMRSA-N 0 2 411.527 3.097 50 30 HGEALN O=C(CC1S/C(=N\c2ccccc2)N(CCCCO)C1=O)NCc1ccccc1 ZINC000101723972 569008184 /nfs/dbraw/zinc/00/81/84/569008184.db2.gz SPGGVFYZAQECQZ-MAVBTGMRSA-N 0 2 411.527 3.097 50 30 HGEALN O=C(CC1S/C(=N\c2ccc(O)cc2)NC1=O)Nc1ccc(Br)cc1 ZINC000012377995 558392617 /nfs/dbraw/zinc/39/26/17/558392617.db2.gz NLGAYQQBLKGTPF-AWEZNQCLSA-N 0 2 420.288 3.403 50 30 HGEALN O=C(C[C@@H]1S/C(=N\c2ccc(O)cc2)NC1=O)Nc1ccc(Br)cc1 ZINC000012377995 558392618 /nfs/dbraw/zinc/39/26/18/558392618.db2.gz NLGAYQQBLKGTPF-AWEZNQCLSA-N 0 2 420.288 3.403 50 30 HGEALN CC/N=C1\SC(CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1CC ZINC000016809795 558807750 /nfs/dbraw/zinc/80/77/50/558807750.db2.gz NDFGXBGBNWDOJU-YSGBTYPNSA-N 0 2 423.560 3.082 50 30 HGEALN CC/N=C1\S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1CC ZINC000016809795 558807751 /nfs/dbraw/zinc/80/77/51/558807751.db2.gz NDFGXBGBNWDOJU-YSGBTYPNSA-N 0 2 423.560 3.082 50 30 HGEALN N#Cc1c(=O)[nH]c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc1-c1ccccc1 ZINC000004755060 559048836 /nfs/dbraw/zinc/04/88/36/559048836.db2.gz LJKFGKQSRAVDBL-UHFFFAOYSA-N 0 2 407.411 3.360 50 30 HGEALN Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cc([N+](=O)[O-])ccc2O)c1C ZINC000252637211 559278877 /nfs/dbraw/zinc/27/88/77/559278877.db2.gz XQGFQUYLZLBOMJ-UHFFFAOYSA-N 0 2 420.389 3.433 50 30 HGEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)o1 ZINC000102732554 560822586 /nfs/dbraw/zinc/82/25/86/560822586.db2.gz WJSXUAOYNLXRSL-HVESIFNPSA-N 0 2 409.354 3.419 50 30 HGEALN CC/N=C1\SC(CC(=O)Nc2sc(CC)cc2C(=O)OCC)C(=O)N1CC ZINC000102962372 560836178 /nfs/dbraw/zinc/83/61/78/560836178.db2.gz OCWRXQZWNLASDN-UNQMGURYSA-N 0 2 411.549 3.156 50 30 HGEALN CC/N=C1\S[C@@H](CC(=O)Nc2sc(CC)cc2C(=O)OCC)C(=O)N1CC ZINC000102962372 560836181 /nfs/dbraw/zinc/83/61/81/560836181.db2.gz OCWRXQZWNLASDN-UNQMGURYSA-N 0 2 411.549 3.156 50 30 HGEALN N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(Cc2ccccc2)c1=O ZINC000005752806 560898015 /nfs/dbraw/zinc/89/80/15/560898015.db2.gz WDKVEQZQFVSYTB-UHFFFAOYSA-N 0 2 409.239 3.467 50 30 HGEALN O=C(c1ccc(Cl)cc1Cl)C1C(=O)C(=O)N(CCO)[C@@H]1c1ccc(O)cc1 ZINC000096336443 568736695 /nfs/dbraw/zinc/73/66/95/568736695.db2.gz CDIAEPPHZLFZEP-MRXNPFEDSA-N 0 2 408.237 3.270 50 30 HGEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1O ZINC000001185864 569006379 /nfs/dbraw/zinc/00/63/79/569006379.db2.gz RTVWGWVEWKDHOO-WOJGMQOQSA-N 0 2 406.438 3.413 50 30 HGEALN COc1ccccc1/N=C1\SC(CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C ZINC000004916214 569071686 /nfs/dbraw/zinc/07/16/86/569071686.db2.gz GULDZOVELMZRNH-BSBNDGSWSA-N 0 2 414.443 3.194 50 30 HGEALN COc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C ZINC000004916214 569071687 /nfs/dbraw/zinc/07/16/87/569071687.db2.gz GULDZOVELMZRNH-BSBNDGSWSA-N 0 2 414.443 3.194 50 30 HGEALN COc1cc(C=NN=C2NC(=O)C(CC(=O)Nc3ccccc3F)S2)ccc1O ZINC000252618865 569302611 /nfs/dbraw/zinc/30/26/11/569302611.db2.gz LKJJUICYWPBMQU-MRXNPFEDSA-N 0 2 416.434 3.331 50 30 HGEALN COc1cc(C=NN=C2NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)ccc1O ZINC000252618865 569302614 /nfs/dbraw/zinc/30/26/14/569302614.db2.gz LKJJUICYWPBMQU-MRXNPFEDSA-N 0 2 416.434 3.331 50 30 HGEALN O=C(CC1S/C(=N/N=C\C=C/c2ccccc2)NC1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009971535 571293283 /nfs/dbraw/zinc/29/32/83/571293283.db2.gz LKALPKNKLUZEGO-ZCEFYZNPSA-N 0 2 423.454 3.210 50 30 HGEALN O=C(C[C@@H]1S/C(=N/N=C\C=C/c2ccccc2)NC1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009971535 571293284 /nfs/dbraw/zinc/29/32/84/571293284.db2.gz LKALPKNKLUZEGO-ZCEFYZNPSA-N 0 2 423.454 3.210 50 30 HGEALN O=C(c1cccs1)C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009233057 557831030 /nfs/dbraw/zinc/83/10/30/557831030.db2.gz QBPDMSZDTNRYNU-CYBMUJFWSA-N 0 2 414.424 3.291 50 30 HGEALN N#Cc1cc([N+](=O)[O-])ccc1NCCn1c(=O)c2ccc(Cl)cc2[nH]c1=S ZINC000004657986 558872143 /nfs/dbraw/zinc/87/21/43/558872143.db2.gz ICCJPLBBBWUNOF-UHFFFAOYSA-N 0 2 401.835 3.231 50 30 HGEALN CCOC1(OCC)C2(Cl)c3c(c(O)ccc3O)C1(Cl)C(Cl)=C2Cl ZINC000103107513 559154590 /nfs/dbraw/zinc/15/45/90/559154590.db2.gz RFSQLNWNPPSREQ-NUZBWSBOSA-N 0 2 400.085 3.368 50 30 HGEALN COc1cccc(/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3[N+](=O)[O-])S2)c1 ZINC000006793214 560634962 /nfs/dbraw/zinc/63/49/62/560634962.db2.gz CVIZGZHDWVKWPL-INIZCTEOSA-N 0 2 414.443 3.160 50 30 HGEALN COc1cccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3[N+](=O)[O-])S2)c1 ZINC000006793214 560634964 /nfs/dbraw/zinc/63/49/64/560634964.db2.gz CVIZGZHDWVKWPL-INIZCTEOSA-N 0 2 414.443 3.160 50 30 HGEALN Cc1ccccc1-n1c(=O)c(C=NN2CCOCC2)c(O)n(-c2ccccc2)c1=S ZINC000102887812 560832798 /nfs/dbraw/zinc/83/27/98/560832798.db2.gz MHDGDNLJUWCWKI-HZHRSRAPSA-N 0 2 422.510 3.038 50 30 HGEALN Cc1ccccc1-n1c(O)c(C=NN2CCOCC2)c(=O)n(-c2ccccc2)c1=S ZINC000102887812 560832800 /nfs/dbraw/zinc/83/28/00/560832800.db2.gz MHDGDNLJUWCWKI-HZHRSRAPSA-N 0 2 422.510 3.038 50 30 HGEALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C#N)c3)cc2)nc(C)n1 ZINC000002632935 568791409 /nfs/dbraw/zinc/79/14/09/568791409.db2.gz PDSOWFKUGQOTRN-UHFFFAOYSA-N 0 2 407.455 3.018 50 30 HGEALN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC ZINC000006508331 568967728 /nfs/dbraw/zinc/96/77/28/568967728.db2.gz NNRUSUYKIOIUQH-AQTBWJFISA-N 0 2 422.437 3.325 50 30 HGEALN COC(=O)c1ccc(N=C2S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000252623329 569051367 /nfs/dbraw/zinc/05/13/67/569051367.db2.gz OONBEZYBBAUSIX-YRXZHPSBSA-N 0 2 413.411 3.321 50 30 HGEALN Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cc([N+](=O)[O-])ccc2O)c1C ZINC000036024707 524701104 /nfs/dbraw/zinc/70/11/04/524701104.db2.gz XQGFQUYLZLBOMJ-AWQFTUOYSA-N 0 2 420.389 3.433 50 30 HGEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\N=C3CCCCC3)NC2=O)cc1 ZINC000005408491 557651628 /nfs/dbraw/zinc/65/16/28/557651628.db2.gz XXMQENGFILTLOZ-MRXNPFEDSA-N 0 2 416.503 3.100 50 30 HGEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\N=C3CCCCC3)NC2=O)cc1 ZINC000005408491 557651633 /nfs/dbraw/zinc/65/16/33/557651633.db2.gz XXMQENGFILTLOZ-MRXNPFEDSA-N 0 2 416.503 3.100 50 30 HGEALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3sc4c(c3C#N)CCCC4)C2=O)cc1 ZINC000005601329 560628941 /nfs/dbraw/zinc/62/89/41/560628941.db2.gz DJZJDMPOLSUHAO-WJDWOHSUSA-N 0 2 406.467 3.386 50 30 HGEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)o1 ZINC000102732555 560822591 /nfs/dbraw/zinc/82/25/91/560822591.db2.gz WJSXUAOYNLXRSL-GROYHEBESA-N 0 2 409.354 3.419 50 30 HGEALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3cccc(C#N)c3)s2)on1 ZINC000020994844 568656454 /nfs/dbraw/zinc/65/64/54/568656454.db2.gz WSUUWZBKFFYHFE-UHFFFAOYSA-N 0 2 403.441 3.252 50 30 HGEALN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001187200 568822552 /nfs/dbraw/zinc/82/25/52/568822552.db2.gz WCZGAIFWJYPTRW-GOSISDBHSA-N 0 2 410.382 3.261 50 30 HGEALN C=CCn1c(=O)c2ccc(C(=O)NCCCn3cnc4ccccc43)cc2[nH]c1=S ZINC000012490619 568839031 /nfs/dbraw/zinc/83/90/31/568839031.db2.gz QKEOMTCZTSLOIM-UHFFFAOYSA-N 0 2 419.510 3.415 50 30 HGEALN CCOC(=O)c1cc(C#N)c(Sc2nc(C(F)(F)F)n[nH]2)nc1C(F)(F)F ZINC000003129614 568856701 /nfs/dbraw/zinc/85/67/01/568856701.db2.gz WQIRGPAQZYYZHS-UHFFFAOYSA-N 0 2 411.287 3.437 50 30 HGEALN COc1ccccc1N=C1SC(CC(=O)Nc2cccc(C(C)=O)c2)C(=O)N1C ZINC000001415947 568933941 /nfs/dbraw/zinc/93/39/41/568933941.db2.gz PBOXDOZZSXWPEA-NKWDDMGQSA-N 0 2 411.483 3.488 50 30 HGEALN COc1ccccc1N=C1S[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)C(=O)N1C ZINC000001415947 568933943 /nfs/dbraw/zinc/93/39/43/568933943.db2.gz PBOXDOZZSXWPEA-NKWDDMGQSA-N 0 2 411.483 3.488 50 30 HGEALN COc1ccc(NC(=O)CC2S/C(=N\N=C\c3ccc(Cl)cc3)NC2=O)cc1 ZINC000002200013 569294927 /nfs/dbraw/zinc/29/49/27/569294927.db2.gz BQBOKJZYZCMTHE-BTZNOAQDSA-N 0 2 416.890 3.299 50 30 HGEALN COc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccc(Cl)cc3)NC2=O)cc1 ZINC000002200013 569294928 /nfs/dbraw/zinc/29/49/28/569294928.db2.gz BQBOKJZYZCMTHE-BTZNOAQDSA-N 0 2 416.890 3.299 50 30 HGEALN C=CCOc1ccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[nH]2)cc1 ZINC000034762837 519009680 /nfs/dbraw/zinc/00/96/80/519009680.db2.gz OYQSXEXFIKUWAJ-UHFFFAOYSA-N 0 2 418.497 3.491 50 30 HGEALN C=CCn1c(=O)c2ccc(C(=O)N3CCn4c5ccccc5nc43)cc2[nH]c1=S ZINC000029375980 519159181 /nfs/dbraw/zinc/15/91/81/519159181.db2.gz YJRTZMWKCKEEIJ-UHFFFAOYSA-N 0 2 403.467 3.255 50 30 HGEALN COc1ccc(NC(=O)CC2S/C(=N\c3ccc4c(c3)OCO4)N(C)C2=O)cc1 ZINC000004699856 557583242 /nfs/dbraw/zinc/58/32/42/557583242.db2.gz UXCXXCMHCQQFAL-WXVFVKJXSA-N 0 2 413.455 3.014 50 30 HGEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc4c(c3)OCO4)N(C)C2=O)cc1 ZINC000004699856 557583245 /nfs/dbraw/zinc/58/32/45/557583245.db2.gz UXCXXCMHCQQFAL-WXVFVKJXSA-N 0 2 413.455 3.014 50 30 HGEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000009044772 557820352 /nfs/dbraw/zinc/82/03/52/557820352.db2.gz ZCZVZSWKEHAHCH-AWEZNQCLSA-N 0 2 412.383 3.131 50 30 HGEALN C=CCNC(=S)N=NCc1cc(Br)c(O)c(Br)c1O ZINC000012374177 558391445 /nfs/dbraw/zinc/39/14/45/558391445.db2.gz KOHGSMNUTHTLTN-WCSRMQSCSA-N 0 2 409.103 3.018 50 30 HGEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3ccc(C)cc3)NC2=O)cc1 ZINC000015231774 558729218 /nfs/dbraw/zinc/72/92/18/558729218.db2.gz FGNGVMHZHRVSRX-QGZVFWFLSA-N 0 2 411.483 3.420 50 30 HGEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C)cc3)NC2=O)cc1 ZINC000015231774 558729221 /nfs/dbraw/zinc/72/92/21/558729221.db2.gz FGNGVMHZHRVSRX-QGZVFWFLSA-N 0 2 411.483 3.420 50 30 HGEALN CC/N=C1/SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OCC)C(=O)N1CC ZINC000101942919 559148626 /nfs/dbraw/zinc/14/86/26/559148626.db2.gz MLTSHHRQIUBSNT-ROHOOWMXSA-N 0 2 411.549 3.210 50 30 HGEALN CC/N=C1/S[C@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OCC)C(=O)N1CC ZINC000101942919 559148630 /nfs/dbraw/zinc/14/86/30/559148630.db2.gz MLTSHHRQIUBSNT-ROHOOWMXSA-N 0 2 411.549 3.210 50 30 HGEALN COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3C(C(C)=O)=C(C)O)cc1 ZINC000103609513 559156541 /nfs/dbraw/zinc/15/65/41/559156541.db2.gz LFCYEPMRJGDGRK-UHFFFAOYSA-N 0 2 414.797 3.029 50 30 HGEALN COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000005558011 560614286 /nfs/dbraw/zinc/61/42/86/560614286.db2.gz OONBEZYBBAUSIX-ZDWRFWLISA-N 0 2 413.411 3.321 50 30 HGEALN N#CCNC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000012324086 568471537 /nfs/dbraw/zinc/47/15/37/568471537.db2.gz RVDNQVMGYOXHKR-UHFFFAOYSA-N 0 2 406.876 3.004 50 30 HGEALN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000004704516 568964031 /nfs/dbraw/zinc/96/40/31/568964031.db2.gz NOPIUHCLPOYRGX-AQTBWJFISA-N 0 2 406.438 3.489 50 30 HGEALN CC(=O)Oc1ccccc1NC(=O)CC1SC(=Nc2ccc(F)cc2)N(C)C1=O ZINC000252595333 569296429 /nfs/dbraw/zinc/29/64/29/569296429.db2.gz BZMUNIQZABYXLJ-KRWDZBQOSA-N 0 2 415.446 3.341 50 30 HGEALN CC(=O)Oc1ccccc1NC(=O)C[C@@H]1SC(=Nc2ccc(F)cc2)N(C)C1=O ZINC000252595333 569296431 /nfs/dbraw/zinc/29/64/31/569296431.db2.gz BZMUNIQZABYXLJ-KRWDZBQOSA-N 0 2 415.446 3.341 50 30 HGEALN COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1 ZINC000009042005 571214967 /nfs/dbraw/zinc/21/49/67/571214967.db2.gz GTOXQSAWFPKZAX-UHFFFAOYSA-N 0 2 422.466 3.469 50 30 HGEALN CCOc1ccc(NC(=O)CC2S/C(=N\N=C(/C)c3ccco3)NC2=O)cc1 ZINC000000722860 557071469 /nfs/dbraw/zinc/07/14/69/557071469.db2.gz FKRYVMZWYJUJDV-BFTVFPACSA-N 0 2 400.460 3.019 50 30 HGEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C(/C)c3ccco3)NC2=O)cc1 ZINC000000722860 557071471 /nfs/dbraw/zinc/07/14/71/557071471.db2.gz FKRYVMZWYJUJDV-BFTVFPACSA-N 0 2 400.460 3.019 50 30 HGEALN COc1ccccc1NC(=O)CC1S/C(=N/N=C(\C)c2ccc(F)cc2)NC1=O ZINC000004827091 557603521 /nfs/dbraw/zinc/60/35/21/557603521.db2.gz UIBSZKSQTPWOOC-KZKMUKRCSA-N 0 2 414.462 3.175 50 30 HGEALN COc1ccccc1NC(=O)C[C@@H]1S/C(=N/N=C(\C)c2ccc(F)cc2)NC1=O ZINC000004827091 557603524 /nfs/dbraw/zinc/60/35/24/557603524.db2.gz UIBSZKSQTPWOOC-KZKMUKRCSA-N 0 2 414.462 3.175 50 30 HGEALN COc1ccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000005101643 557635828 /nfs/dbraw/zinc/63/58/28/557635828.db2.gz ZOZGXVQQGHDIRX-SDCZFJSOSA-N 0 2 410.499 3.344 50 30 HGEALN COc1ccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000005101643 557635830 /nfs/dbraw/zinc/63/58/30/557635830.db2.gz ZOZGXVQQGHDIRX-SDCZFJSOSA-N 0 2 410.499 3.344 50 30 HGEALN COc1cc(NC(=O)CC2S/C(=N\N=C3CCCC3)NC2=O)c(OC)cc1Cl ZINC000008386169 557785409 /nfs/dbraw/zinc/78/54/09/557785409.db2.gz YJFHOPOJJUWIPV-HNNXBMFYSA-N 0 2 424.910 3.203 50 30 HGEALN COc1cc(NC(=O)C[C@@H]2S/C(=N\N=C3CCCC3)NC2=O)c(OC)cc1Cl ZINC000008386169 557785411 /nfs/dbraw/zinc/78/54/11/557785411.db2.gz YJFHOPOJJUWIPV-HNNXBMFYSA-N 0 2 424.910 3.203 50 30 HGEALN CC(=O)Oc1ccccc1NC(=O)CC1S/C(=N\c2ccc(F)cc2)N(C)C1=O ZINC000017084474 558815916 /nfs/dbraw/zinc/81/59/16/558815916.db2.gz BZMUNIQZABYXLJ-WXVFVKJXSA-N 0 2 415.446 3.341 50 30 HGEALN CC(=O)Oc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(C)C1=O ZINC000017084474 558815919 /nfs/dbraw/zinc/81/59/19/558815919.db2.gz BZMUNIQZABYXLJ-WXVFVKJXSA-N 0 2 415.446 3.341 50 30 HGEALN Cc1ccc(-c2nc(SCC(=O)NCCc3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000005238282 560548653 /nfs/dbraw/zinc/54/86/53/560548653.db2.gz DEHGGEUNIUXYQO-UHFFFAOYSA-N 0 2 404.495 3.068 50 30 HGEALN O=C(c1ccc(Cl)cc1Cl)C1C(=O)C(=O)N(CCO)[C@H]1c1ccc(O)cc1 ZINC000096336444 568736821 /nfs/dbraw/zinc/73/68/21/568736821.db2.gz CDIAEPPHZLFZEP-INIZCTEOSA-N 0 2 408.237 3.270 50 30 HGEALN O=C(CC1SC(=Nc2ccccc2)N(CCCO)C1=O)Nc1ccccc1F ZINC000252622366 569307988 /nfs/dbraw/zinc/30/79/88/569307988.db2.gz NTVGOEXSYHDKNX-QGZVFWFLSA-N 0 2 401.463 3.168 50 30 HGEALN O=C(C[C@H]1SC(=Nc2ccccc2)N(CCCO)C1=O)Nc1ccccc1F ZINC000252622366 569307990 /nfs/dbraw/zinc/30/79/90/569307990.db2.gz NTVGOEXSYHDKNX-QGZVFWFLSA-N 0 2 401.463 3.168 50 30 HGEALN COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1 ZINC000009042042 571214970 /nfs/dbraw/zinc/21/49/70/571214970.db2.gz UIJHXKBCJUBFQU-UHFFFAOYSA-N 0 2 420.450 3.238 50 30 HGEALN COc1ccccc1NS(=O)(=O)c1ccc(C(=O)C(C#N)c2ccccn2)cc1 ZINC000032682212 524643620 /nfs/dbraw/zinc/64/36/20/524643620.db2.gz HQSXNRDQSBSSLR-QGZVFWFLSA-N 0 2 407.451 3.381 50 30 HGEALN COc1ccccc1NS(=O)(=O)c1ccc(C(=O)[C@H](C#N)c2ccccn2)cc1 ZINC000032682212 524643628 /nfs/dbraw/zinc/64/36/28/524643628.db2.gz HQSXNRDQSBSSLR-QGZVFWFLSA-N 0 2 407.451 3.381 50 30 HGEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(C)cc2)[C@@H](C#N)C(=O)N3)cc1 ZINC000019973912 558316814 /nfs/dbraw/zinc/31/68/14/558316814.db2.gz YDSVYUKIRWISIO-IAGOWNOFSA-N 0 2 401.426 3.054 50 30 HGEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(C)cc2)C(C#N)C(=O)N3)cc1 ZINC000019973912 558316816 /nfs/dbraw/zinc/31/68/16/558316816.db2.gz YDSVYUKIRWISIO-IAGOWNOFSA-N 0 2 401.426 3.054 50 30 HGEALN Cc1ccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccccc2)cc1Br ZINC000100512308 559136071 /nfs/dbraw/zinc/13/60/71/559136071.db2.gz IZIMNTLDZJVSBC-RCCKNPSSSA-N 0 2 416.304 3.016 50 30 HGEALN COc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1 ZINC000005238293 560548657 /nfs/dbraw/zinc/54/86/57/560548657.db2.gz DNVOQHGFFWSLOM-UHFFFAOYSA-N 0 2 406.467 3.356 50 30 HGEALN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000001252552 568909024 /nfs/dbraw/zinc/90/90/24/568909024.db2.gz GGLYQYJYSXZZGZ-LJQANCHMSA-N 0 2 411.410 3.067 50 30 HGEALN COC(=O)c1ccc(N=C2S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000252623328 569308319 /nfs/dbraw/zinc/30/83/19/569308319.db2.gz OONBEZYBBAUSIX-RHCVXJPWSA-N 0 2 413.411 3.321 50 30 HGEALN COc1ccc(-c2nc(SCC(=O)N[C@H](C)c3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000031610552 523224479 /nfs/dbraw/zinc/22/44/79/523224479.db2.gz HBTVDBRQCVRDKY-CQSZACIVSA-N 0 2 420.494 3.287 50 30 HGEALN CCOc1ccc(NC(=O)CC2S/C(=N\N=C(/C)c3ccccc3)NC2=O)cc1 ZINC000005102113 557635926 /nfs/dbraw/zinc/63/59/26/557635926.db2.gz GKPGWNUOQPRGKR-MAKCPWPFSA-N 0 2 410.499 3.426 50 30 HGEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C(/C)c3ccccc3)NC2=O)cc1 ZINC000005102113 557635929 /nfs/dbraw/zinc/63/59/29/557635929.db2.gz GKPGWNUOQPRGKR-MAKCPWPFSA-N 0 2 410.499 3.426 50 30 HGEALN CC(=O)Oc1ccc(C)cc1NC(=O)CC1S/C(=N\N=C2CCCCC2)NC1=O ZINC000006995628 557732271 /nfs/dbraw/zinc/73/22/71/557732271.db2.gz MESZUNKTCYOZRK-QGZVFWFLSA-N 0 2 416.503 3.157 50 30 HGEALN CC(=O)Oc1ccc(C)cc1NC(=O)C[C@H]1S/C(=N\N=C2CCCCC2)NC1=O ZINC000006995628 557732274 /nfs/dbraw/zinc/73/22/74/557732274.db2.gz MESZUNKTCYOZRK-QGZVFWFLSA-N 0 2 416.503 3.157 50 30 HGEALN O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccncc1 ZINC000002740244 557752402 /nfs/dbraw/zinc/75/24/02/557752402.db2.gz FPPAKCNSSHUTHW-UHFFFAOYSA-N 0 2 405.439 3.462 50 30 HGEALN N#CC1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1Cl ZINC000019961646 558315709 /nfs/dbraw/zinc/31/57/09/558315709.db2.gz MGFYBOAEMROXNO-JSGCOSHPSA-N 0 2 418.284 3.291 50 30 HGEALN N#C[C@@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1Cl ZINC000019961646 558315711 /nfs/dbraw/zinc/31/57/11/558315711.db2.gz MGFYBOAEMROXNO-JSGCOSHPSA-N 0 2 418.284 3.291 50 30 HGEALN COc1ccccc1NC(=O)CC1S/C(=N\N=C2/CCCc3ccccc32)NC1=O ZINC000013132734 558520348 /nfs/dbraw/zinc/52/03/48/558520348.db2.gz AGVWNLBHZFOXNP-PTFSYIGCSA-N 0 2 422.510 3.352 50 30 HGEALN COc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C2/CCCc3ccccc32)NC1=O ZINC000013132734 558520353 /nfs/dbraw/zinc/52/03/53/558520353.db2.gz AGVWNLBHZFOXNP-PTFSYIGCSA-N 0 2 422.510 3.352 50 30 HGEALN COc1ccc([C@H]2c3c(=O)nc4[nH]c(C)nn4c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000018219602 558834003 /nfs/dbraw/zinc/83/40/03/558834003.db2.gz OZRNZFKRAWCATG-MRXNPFEDSA-N 0 2 405.458 3.348 50 30 HGEALN COc1ccc(NC(=O)CC2S/C(=N\c3cccc(C)c3)NC2=O)c([N+](=O)[O-])c1 ZINC000006077726 560628843 /nfs/dbraw/zinc/62/88/43/560628843.db2.gz AUKOWUUKDAYXDR-INIZCTEOSA-N 0 2 414.443 3.160 50 30 HGEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(C)c3)NC2=O)c([N+](=O)[O-])c1 ZINC000006077726 560628845 /nfs/dbraw/zinc/62/88/45/560628845.db2.gz AUKOWUUKDAYXDR-INIZCTEOSA-N 0 2 414.443 3.160 50 30 HGEALN Cn1c(=O)[nH]c(O)c(C=Nc2nc(-c3ccccc3)sc2-c2ccccc2)c1=O ZINC000100856084 560760270 /nfs/dbraw/zinc/76/02/70/560760270.db2.gz GHQKNNJQJYREPE-WSDLNYQXSA-N 0 2 404.451 3.320 50 30 HGEALN Cn1c(O)c(C=Nc2nc(-c3ccccc3)sc2-c2ccccc2)c(=O)[nH]c1=O ZINC000100856084 560760271 /nfs/dbraw/zinc/76/02/71/560760271.db2.gz GHQKNNJQJYREPE-WSDLNYQXSA-N 0 2 404.451 3.320 50 30 HGEALN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OCC ZINC000015822830 560857630 /nfs/dbraw/zinc/85/76/30/560857630.db2.gz QLUAGZHDLXOYIK-JXAWBTAJSA-N 0 2 418.449 3.326 50 30 HGEALN Cc1ccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccccc2)cc1Br ZINC000000829328 568500373 /nfs/dbraw/zinc/50/03/73/568500373.db2.gz IZIMNTLDZJVSBC-QNGOZBTKSA-N 0 2 416.304 3.016 50 30 HGEALN CCc1nnc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)s1 ZINC000002745832 568806090 /nfs/dbraw/zinc/80/60/90/568806090.db2.gz LXACOUYSVAWFII-SNVBAGLBSA-N 0 2 412.500 3.254 50 30 HGEALN COC(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1 ZINC000009042034 569391250 /nfs/dbraw/zinc/39/12/50/569391250.db2.gz FAHBJMQIELCWFI-UHFFFAOYSA-N 0 2 420.450 3.238 50 30 HGEALN COc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(OC)c1 ZINC000009042006 571214945 /nfs/dbraw/zinc/21/49/45/571214945.db2.gz SUGZKUSGZDSUCI-UHFFFAOYSA-N 0 2 422.466 3.469 50 30 HGEALN CCOc1ccc(-n2c(O)c(C(=O)C=Cc3ccc(Cl)cc3)c(=O)[nH]c2=O)cc1 ZINC000009360286 571251489 /nfs/dbraw/zinc/25/14/89/571251489.db2.gz BUOYLQMIFYYKCP-LFYBBSHMSA-N 0 2 412.829 3.180 50 30 HGEALN C=CCCOc1cccc(-c2nnc(CCC(=O)NCCc3ccccc3)c(=O)[nH]2)c1 ZINC000034765843 518711412 /nfs/dbraw/zinc/71/14/12/518711412.db2.gz XHLRICQUYQICBU-UHFFFAOYSA-N 0 2 418.497 3.491 50 30 HGEALN C=CCn1c(=O)c2ccc(C(=O)NCCOc3cccc(Cl)c3)cc2[nH]c1=S ZINC000040113615 519196878 /nfs/dbraw/zinc/19/68/78/519196878.db2.gz RWYXGUNRZGEKDY-UHFFFAOYSA-N 0 2 415.902 3.333 50 30 HGEALN COc1ccc(-c2nc(SCC(=O)N[C@@H](C)c3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000031610549 523223681 /nfs/dbraw/zinc/22/36/81/523223681.db2.gz HBTVDBRQCVRDKY-AWEZNQCLSA-N 0 2 420.494 3.287 50 30 HGEALN COc1ccc(-c2nc(SCC(=O)NC3CCC(C)CC3)[nH]c(=O)c2C#N)cc1 ZINC000031610361 523224786 /nfs/dbraw/zinc/22/47/86/523224786.db2.gz SZITWKBLEYGFHV-UHFFFAOYSA-N 0 2 412.515 3.104 50 30 HGEALN COc1ccc(-c2nc(SCC(=O)N[C@@H]3CCCC[C@H]3C)[nH]c(=O)c2C#N)cc1 ZINC000031610484 523225017 /nfs/dbraw/zinc/22/50/17/523225017.db2.gz NPIITVZMDRTEIO-CXAGYDPISA-N 0 2 412.515 3.104 50 30 HGEALN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000836427 557096402 /nfs/dbraw/zinc/09/64/02/557096402.db2.gz GNKNFUXQBSFJMQ-SFHVURJKSA-N 0 2 410.382 3.261 50 30 HGEALN O=C(c1cccs1)C1=C(O)C(=O)N(c2nncs2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009233063 557830980 /nfs/dbraw/zinc/83/09/80/557830980.db2.gz QBPDMSZDTNRYNU-ZDUSSCGKSA-N 0 2 414.424 3.291 50 30 HGEALN N#CC1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1Cl ZINC000019961638 558315761 /nfs/dbraw/zinc/31/57/61/558315761.db2.gz MGFYBOAEMROXNO-OCCSQVGLSA-N 0 2 418.284 3.291 50 30 HGEALN N#C[C@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1Cl ZINC000019961638 558315764 /nfs/dbraw/zinc/31/57/64/558315764.db2.gz MGFYBOAEMROXNO-OCCSQVGLSA-N 0 2 418.284 3.291 50 30 HGEALN Cc1c(/N=C2\SCC(=O)N2/N=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000013496627 558535124 /nfs/dbraw/zinc/53/51/24/558535124.db2.gz WKNMTRBCTAPVRC-ISURTVLTSA-N 0 2 405.483 3.081 50 30 HGEALN CC/N=C1\SC(CC(=O)Nc2sc(CC)cc2C(=O)OCC)C(=O)N1CC ZINC000102962367 560836208 /nfs/dbraw/zinc/83/62/08/560836208.db2.gz OCWRXQZWNLASDN-LTFJSZEESA-N 0 2 411.549 3.156 50 30 HGEALN CC/N=C1\S[C@H](CC(=O)Nc2sc(CC)cc2C(=O)OCC)C(=O)N1CC ZINC000102962367 560836210 /nfs/dbraw/zinc/83/62/10/560836210.db2.gz OCWRXQZWNLASDN-LTFJSZEESA-N 0 2 411.549 3.156 50 30 HGEALN CCn1c2ccc(Br)cc2nc1NS(=O)(=O)c1cccc(C#N)c1 ZINC000225533793 568772295 /nfs/dbraw/zinc/77/22/95/568772295.db2.gz XIDKJHUYUADEDT-UHFFFAOYSA-N 0 2 405.277 3.491 50 30 HGEALN CCNC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004699870 557583481 /nfs/dbraw/zinc/58/34/81/557583481.db2.gz ASJVCLYSNPXCPB-GOTYSUTNSA-N 0 2 415.490 3.492 50 30 HGEALN CCNC(=O)CC1S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004699870 557583482 /nfs/dbraw/zinc/58/34/82/557583482.db2.gz ASJVCLYSNPXCPB-GOTYSUTNSA-N 0 2 415.490 3.492 50 30 HGEALN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(Br)c1 ZINC000009323904 557837081 /nfs/dbraw/zinc/83/70/81/557837081.db2.gz MFGQXHVFASIFHK-FCQRQVBFSA-N 0 2 418.222 3.498 50 30 HGEALN O=C(CC1S/C(=N\N=C2/CCCc3ccccc32)NC1=O)Nc1ccccc1F ZINC000017889319 558828578 /nfs/dbraw/zinc/82/85/78/558828578.db2.gz OWWPVAYWCXAOEA-OAKZWBAKSA-N 0 2 410.474 3.483 50 30 HGEALN O=C(C[C@H]1S/C(=N\N=C2/CCCc3ccccc32)NC1=O)Nc1ccccc1F ZINC000017889319 558828580 /nfs/dbraw/zinc/82/85/80/558828580.db2.gz OWWPVAYWCXAOEA-OAKZWBAKSA-N 0 2 410.474 3.483 50 30 HGEALN COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000005013776 559228247 /nfs/dbraw/zinc/22/82/47/559228247.db2.gz BELQLLGWKGYEHY-BTZNOAQDSA-N 0 2 416.890 3.299 50 30 HGEALN COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000005013776 559228249 /nfs/dbraw/zinc/22/82/49/559228249.db2.gz BELQLLGWKGYEHY-BTZNOAQDSA-N 0 2 416.890 3.299 50 30 HGEALN Cc1cc(Br)ccc1N=Cc1c(O)n(-c2ccc(F)cc2)c(=O)[nH]c1=O ZINC000101601782 560797395 /nfs/dbraw/zinc/79/73/95/560797395.db2.gz XLFCXUCCNQBQRW-ZVBGSRNCSA-N 0 2 418.222 3.192 50 30 HGEALN C/N=C1/SC(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)N1C ZINC000008209932 568492896 /nfs/dbraw/zinc/49/28/96/568492896.db2.gz UPAMOWOJGSMXSE-UMIVRTMYSA-N 0 2 415.902 3.459 50 30 HGEALN C/N=C1/S[C@H](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)N1C ZINC000008209932 568492897 /nfs/dbraw/zinc/49/28/97/568492897.db2.gz UPAMOWOJGSMXSE-UMIVRTMYSA-N 0 2 415.902 3.459 50 30 HGEALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)nc(C)n1 ZINC000003339748 568883262 /nfs/dbraw/zinc/88/32/62/568883262.db2.gz OTIVOIWMTQNJCH-UHFFFAOYSA-N 0 2 407.455 3.018 50 30 HGEALN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCCCO)C1=O)NCc1ccccc1 ZINC000101723976 569008205 /nfs/dbraw/zinc/00/82/05/569008205.db2.gz SPGGVFYZAQECQZ-COPMAWBXSA-N 0 2 411.527 3.097 50 30 HGEALN O=C(CC1S/C(=N\c2ccccc2)N(CCCCO)C1=O)NCc1ccccc1 ZINC000101723976 569008206 /nfs/dbraw/zinc/00/82/06/569008206.db2.gz SPGGVFYZAQECQZ-COPMAWBXSA-N 0 2 411.527 3.097 50 30 HGEALN COc1cc(C=NNc2nnc(-c3ccccc3)c(=O)[nH]2)cc(Br)c1O ZINC000031843527 522007029 /nfs/dbraw/zinc/00/70/29/522007029.db2.gz RMFUGFXURFTUKW-OCKHKDLRSA-N 0 2 416.235 3.167 50 30 HGEALN COc1ccc(NC(=O)CC2S/C(=N\c3ccc4c(c3)OCO4)N(C)C2=O)cc1 ZINC000004699857 557583136 /nfs/dbraw/zinc/58/31/36/557583136.db2.gz UXCXXCMHCQQFAL-SLNYWTKHSA-N 0 2 413.455 3.014 50 30 HGEALN COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc4c(c3)OCO4)N(C)C2=O)cc1 ZINC000004699857 557583139 /nfs/dbraw/zinc/58/31/39/557583139.db2.gz UXCXXCMHCQQFAL-SLNYWTKHSA-N 0 2 413.455 3.014 50 30 HGEALN COc1ccccc1/C=N/N=C1/NC(=O)C(CC(=O)Nc2cccc(C)c2C)S1 ZINC000005101256 557635495 /nfs/dbraw/zinc/63/54/95/557635495.db2.gz BLKXYAVNPXKQSF-YPKZHZFPSA-N 0 2 410.499 3.262 50 30 HGEALN COc1ccccc1/C=N/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S1 ZINC000005101256 557635498 /nfs/dbraw/zinc/63/54/98/557635498.db2.gz BLKXYAVNPXKQSF-YPKZHZFPSA-N 0 2 410.499 3.262 50 30 HGEALN CCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000006508028 557705991 /nfs/dbraw/zinc/70/59/91/557705991.db2.gz IKLLMEMBTRSYMI-ZFJBLLOBSA-N 0 2 410.499 3.344 50 30 HGEALN CCOc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000006508028 557705994 /nfs/dbraw/zinc/70/59/94/557705994.db2.gz IKLLMEMBTRSYMI-ZFJBLLOBSA-N 0 2 410.499 3.344 50 30 HGEALN Cc1cc(Br)ccc1NC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000009323903 557837041 /nfs/dbraw/zinc/83/70/41/557837041.db2.gz VVGNWNSOHBIJME-SLSPDHCBSA-N 0 2 418.222 3.498 50 30 HGEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000009233639 559070563 /nfs/dbraw/zinc/07/05/63/559070563.db2.gz FIKNMRWGUMMGNI-CQSZACIVSA-N 0 2 412.383 3.131 50 30 HGEALN COCCN1C(=O)C(=O)C(C(=O)c2ccco2)[C@@H]1c1ccc(Br)cc1 ZINC000102513065 560815386 /nfs/dbraw/zinc/81/53/86/560815386.db2.gz OKRUAEALOCQDLT-IDTYTIONSA-N 0 2 406.232 3.110 50 30 HGEALN C#CCOc1ccc(/C=C2/C(=O)NN(c3cc(Cl)cc(Cl)c3)C2=O)cc1OC ZINC000016182921 569005283 /nfs/dbraw/zinc/00/52/83/569005283.db2.gz HAUFULDYVFJGCR-APSNUPSMSA-N 0 2 417.248 3.475 50 30 HGEALN O=C(c1cccs1)C1=C(O)C(=O)N(c2nncs2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009763856 571284786 /nfs/dbraw/zinc/28/47/86/571284786.db2.gz HVJOXZCDPKOBRJ-ZDUSSCGKSA-N 0 2 414.424 3.291 50 30 HGEALN C=CCCOc1ccc(-c2nnc(CCC(=O)NCCC(C)C)c(=O)[nH]2)cc1OC ZINC000034767458 518708648 /nfs/dbraw/zinc/70/86/48/518708648.db2.gz AUMLOJDOFVLVKZ-UHFFFAOYSA-N 0 2 414.506 3.303 50 30 HGEALN COc1ccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccccc3)cc2)nn1 ZINC000005260080 557642426 /nfs/dbraw/zinc/64/24/26/557642426.db2.gz XBWIUBVTNXJHMY-YPKPFQOOSA-N 0 2 410.455 3.095 50 30 HGEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1O ZINC000001214553 560727814 /nfs/dbraw/zinc/72/78/14/560727814.db2.gz ALZQDDSTBHOLSN-LDADJPATSA-N 0 2 406.438 3.494 50 30 HGEALN Cn1c(O)c(C(=Nc2ccccc2)SCc2cccc(Cl)c2)c(=O)n(C)c1=O ZINC000102881375 560833822 /nfs/dbraw/zinc/83/38/22/560833822.db2.gz ZACVYCZTMBIJGT-XLNRJJMWSA-N 0 2 415.902 3.455 50 30 HGEALN Cn1c(O)c(/C(=N/c2ccccc2)SCc2cccc(Cl)c2)c(=O)n(C)c1=O ZINC000102881375 560833823 /nfs/dbraw/zinc/83/38/23/560833823.db2.gz ZACVYCZTMBIJGT-XLNRJJMWSA-N 0 2 415.902 3.455 50 30 HGEALN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC ZINC000002947525 568613720 /nfs/dbraw/zinc/61/37/20/568613720.db2.gz WEVVZCUROMOUAH-CPNJWEJPSA-N 0 2 418.449 3.381 50 30 HGEALN COc1ccc(-c2nc(SCC(=O)Nc3ccc(C)cc3)[nH]c(=O)c2C#N)cc1 ZINC000002639074 568793054 /nfs/dbraw/zinc/79/30/54/568793054.db2.gz RYZJYKNMRJTJSJ-UHFFFAOYSA-N 0 2 406.467 3.356 50 30 HGEALN COc1cccc(-c2nc(SCN3C(=O)c4ccccc4C3=O)[nH]c(=O)c2C#N)c1 ZINC000001186824 568821854 /nfs/dbraw/zinc/82/18/54/568821854.db2.gz ARNLCMLLQHTFNZ-UHFFFAOYSA-N 0 2 418.434 3.075 50 30 HGEALN COc1ccc(-c2nc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)[nH]c(=O)c2C#N)cc1 ZINC000031610478 523223186 /nfs/dbraw/zinc/22/31/86/523223186.db2.gz NPIITVZMDRTEIO-SUMWQHHRSA-N 0 2 412.515 3.104 50 30 HGEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3c[nH]c4ccccc34)NC2=O)cc1 ZINC000016713067 525092060 /nfs/dbraw/zinc/09/20/60/525092060.db2.gz MOIKUTJJIZOREW-BYWZACNXSA-N 0 2 405.483 3.427 50 30 HGEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3c[nH]c4ccccc34)NC2=O)cc1 ZINC000016713067 525092071 /nfs/dbraw/zinc/09/20/71/525092071.db2.gz MOIKUTJJIZOREW-BYWZACNXSA-N 0 2 405.483 3.427 50 30 HGEALN COc1ccccc1/C=N/N=C1/NC(=O)C(CC(=O)Nc2cccc(C)c2C)S1 ZINC000005648225 557666330 /nfs/dbraw/zinc/66/63/30/557666330.db2.gz BLKXYAVNPXKQSF-FNLSEGDXSA-N 0 2 410.499 3.262 50 30 HGEALN COc1ccccc1/C=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S1 ZINC000005648225 557666334 /nfs/dbraw/zinc/66/63/34/557666334.db2.gz BLKXYAVNPXKQSF-FNLSEGDXSA-N 0 2 410.499 3.262 50 30 HGEALN CCOc1ccc(NC(=O)CC2S/C(=N\N=C\c3cccs3)NC2=O)cc1 ZINC000006508530 557705944 /nfs/dbraw/zinc/70/59/44/557705944.db2.gz AOMWYBBDZBSKRD-BKQORJHRSA-N 0 2 402.501 3.097 50 30 HGEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3cccs3)NC2=O)cc1 ZINC000006508530 557705949 /nfs/dbraw/zinc/70/59/49/557705949.db2.gz AOMWYBBDZBSKRD-BKQORJHRSA-N 0 2 402.501 3.097 50 30 HGEALN NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)C(=NNc2ccc3ccccc3c2)C1=O ZINC000013940081 558604183 /nfs/dbraw/zinc/60/41/83/558604183.db2.gz MLBZFQQLDJJRGQ-NKFKGCMQSA-N 0 2 418.438 3.006 50 30 HGEALN Cn1c(O)c(C(=Nc2ccccc2)SCc2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000102648640 560818975 /nfs/dbraw/zinc/81/89/75/560818975.db2.gz OIMBFIVBZVVJQE-XLNRJJMWSA-N 0 2 415.902 3.455 50 30 HGEALN Cn1c(O)c(/C(=N/c2ccccc2)SCc2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000102648640 560818976 /nfs/dbraw/zinc/81/89/76/560818976.db2.gz OIMBFIVBZVVJQE-XLNRJJMWSA-N 0 2 415.902 3.455 50 30 HGEALN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OCC)c1O ZINC000014011175 569001190 /nfs/dbraw/zinc/00/11/90/569001190.db2.gz MLPZPBUJQHUYST-YVLHZVERSA-N 0 2 410.401 3.325 50 30 HGEALN CC(=O)Oc1ccccc1NC(=O)CC1SC(=Nc2ccc(F)cc2)N(C)C1=O ZINC000252595334 569296441 /nfs/dbraw/zinc/29/64/41/569296441.db2.gz BZMUNIQZABYXLJ-QGZVFWFLSA-N 0 2 415.446 3.341 50 30 HGEALN CC(=O)Oc1ccccc1NC(=O)C[C@H]1SC(=Nc2ccc(F)cc2)N(C)C1=O ZINC000252595334 569296442 /nfs/dbraw/zinc/29/64/42/569296442.db2.gz BZMUNIQZABYXLJ-QGZVFWFLSA-N 0 2 415.446 3.341 50 30 HGEALN Cc1ccc(S(=O)(=O)N=C(O)Nc2ccc(I)cc2)cc1 ZINC000001218351 569363782 /nfs/dbraw/zinc/36/37/82/569363782.db2.gz ZQFVYUWMEAQYHW-UHFFFAOYSA-N 0 2 416.240 3.314 50 30 HGEALN COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000009042032 569391241 /nfs/dbraw/zinc/39/12/41/569391241.db2.gz BOKALAGRRWFDLC-UHFFFAOYSA-N 0 2 420.450 3.238 50 30 HGEALN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@@H]2c2ccccc2F)cc1 ZINC000011914356 519762202 /nfs/dbraw/zinc/76/22/02/519762202.db2.gz IJLHABDTVZMUNY-HXUWFJFHSA-N 0 2 413.445 3.431 50 30 HGEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1O ZINC000001134373 560727238 /nfs/dbraw/zinc/72/72/38/560727238.db2.gz QOGCHUMQYGNRCQ-GXDHUFHOSA-N 0 2 412.829 3.449 50 30 HGEALN Cc1ccc(N=Cc2c(O)n(-c3ccc(F)cc3)c(=O)[nH]c2=O)c(Br)c1 ZINC000101574236 560797383 /nfs/dbraw/zinc/79/73/83/560797383.db2.gz FGOATGUNWJWXAB-ZVBGSRNCSA-N 0 2 418.222 3.192 50 30 HGEALN O=C(c1cccs1)C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102800179 560828385 /nfs/dbraw/zinc/82/83/85/560828385.db2.gz ROKFBANSEJTBBA-MNWMYKRDSA-N 0 2 414.424 3.134 50 30 HGEALN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OCC ZINC000015822937 569005096 /nfs/dbraw/zinc/00/50/96/569005096.db2.gz IETQEOFMOAPAFW-QINSGFPZSA-N 0 2 410.401 3.456 50 30 HGEALN N#C[C@@H](C(=O)C[C@@H]1CCS(=O)(=O)C1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000070036903 571254752 /nfs/dbraw/zinc/25/47/52/571254752.db2.gz SHPLDULGLSJJSB-ONGXEEELSA-N 0 2 402.419 3.316 50 30 HGEALN N#C[C@@H](C(=O)C[C@H]1CCS(=O)(=O)C1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000070036906 571254772 /nfs/dbraw/zinc/25/47/72/571254772.db2.gz SHPLDULGLSJJSB-KOLCDFICSA-N 0 2 402.419 3.316 50 30 HGEALN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])c(O)c1 ZINC000019900887 520497099 /nfs/dbraw/zinc/49/70/99/520497099.db2.gz YRJUDPQALUWAOP-SFHVURJKSA-N 0 2 400.431 3.468 50 30 HGEALN COCC/N=C1/NC(=O)C(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S1 ZINC000021132698 522829107 /nfs/dbraw/zinc/82/91/07/522829107.db2.gz JQCQGKUQDRRGEX-LLVKDONJSA-N 0 2 410.710 3.209 50 30 HGEALN COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S1 ZINC000021132698 522829116 /nfs/dbraw/zinc/82/91/16/522829116.db2.gz JQCQGKUQDRRGEX-LLVKDONJSA-N 0 2 410.710 3.209 50 30 HGEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(C)cc2)[C@H](C#N)C(=O)N3)cc1 ZINC000019973913 524719839 /nfs/dbraw/zinc/71/98/39/524719839.db2.gz YDSVYUKIRWISIO-IRXDYDNUSA-N 0 2 401.426 3.054 50 30 HGEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(C)cc2)C(C#N)C(=O)N3)cc1 ZINC000019973913 524719858 /nfs/dbraw/zinc/71/98/58/524719858.db2.gz YDSVYUKIRWISIO-IRXDYDNUSA-N 0 2 401.426 3.054 50 30 HGEALN CNC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004699873 557583439 /nfs/dbraw/zinc/58/34/39/557583439.db2.gz LNEVBZBERCIJJT-HLGQQVFSSA-N 0 2 401.463 3.102 50 30 HGEALN CNC(=O)CC1S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004699873 557583442 /nfs/dbraw/zinc/58/34/42/557583442.db2.gz LNEVBZBERCIJJT-HLGQQVFSSA-N 0 2 401.463 3.102 50 30 HGEALN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(Br)c1 ZINC000009933829 557851719 /nfs/dbraw/zinc/85/17/19/557851719.db2.gz MFGQXHVFASIFHK-UWPAOYMWSA-N 0 2 418.222 3.498 50 30 HGEALN CC/N=C1\SC(CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1CC ZINC000016809793 558807804 /nfs/dbraw/zinc/80/78/04/558807804.db2.gz NDFGXBGBNWDOJU-UUPHZHHOSA-N 0 2 423.560 3.082 50 30 HGEALN CC/N=C1\S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1CC ZINC000016809793 558807806 /nfs/dbraw/zinc/80/78/06/558807806.db2.gz NDFGXBGBNWDOJU-UUPHZHHOSA-N 0 2 423.560 3.082 50 30 HGEALN COc1cc(NC(=O)CC2S/C(=N\N=C3CCCC3)NC2=O)c(OC)cc1Cl ZINC000008386168 522672608 /nfs/dbraw/zinc/67/26/08/522672608.db2.gz YJFHOPOJJUWIPV-OAHLLOKOSA-N 0 2 424.910 3.203 50 30 HGEALN COc1cc(NC(=O)C[C@H]2S/C(=N\N=C3CCCC3)NC2=O)c(OC)cc1Cl ZINC000008386168 522672625 /nfs/dbraw/zinc/67/26/25/522672625.db2.gz YJFHOPOJJUWIPV-OAHLLOKOSA-N 0 2 424.910 3.203 50 30 HGEALN CC/N=C1\SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OCC)C(=O)N1CC ZINC000016184211 558775966 /nfs/dbraw/zinc/77/59/66/558775966.db2.gz MLTSHHRQIUBSNT-AKDSAVJFSA-N 0 2 411.549 3.210 50 30 HGEALN CC/N=C1\S[C@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OCC)C(=O)N1CC ZINC000016184211 558775967 /nfs/dbraw/zinc/77/59/67/558775967.db2.gz MLTSHHRQIUBSNT-AKDSAVJFSA-N 0 2 411.549 3.210 50 30 HGEALN CC/N=C1/SC(CC(=O)Nc2sc(CC)cc2C(=O)OCC)C(=O)N1CC ZINC000016872844 558808554 /nfs/dbraw/zinc/80/85/54/558808554.db2.gz OCWRXQZWNLASDN-NIVDNSEKSA-N 0 2 411.549 3.156 50 30 HGEALN CC/N=C1/S[C@H](CC(=O)Nc2sc(CC)cc2C(=O)OCC)C(=O)N1CC ZINC000016872844 558808556 /nfs/dbraw/zinc/80/85/56/558808556.db2.gz OCWRXQZWNLASDN-NIVDNSEKSA-N 0 2 411.549 3.156 50 30 HGEALN CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000095201970 559079406 /nfs/dbraw/zinc/07/94/06/559079406.db2.gz QYPDLTUSLNXUOZ-HXUWFJFHSA-N 0 2 411.458 3.281 50 30 HGEALN COc1cccc(/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3[N+](=O)[O-])S2)c1 ZINC000006793211 560634928 /nfs/dbraw/zinc/63/49/28/560634928.db2.gz CVIZGZHDWVKWPL-MRXNPFEDSA-N 0 2 414.443 3.160 50 30 HGEALN COc1cccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3[N+](=O)[O-])S2)c1 ZINC000006793211 560634931 /nfs/dbraw/zinc/63/49/31/560634931.db2.gz CVIZGZHDWVKWPL-MRXNPFEDSA-N 0 2 414.443 3.160 50 30 HGEALN O=C(CC1S/C(=N\c2ccc(O)cc2)NC1=O)Nc1ccc(Br)cc1 ZINC000012377994 558392581 /nfs/dbraw/zinc/39/25/81/558392581.db2.gz NLGAYQQBLKGTPF-CQSZACIVSA-N 0 2 420.288 3.403 50 30 HGEALN O=C(C[C@H]1S/C(=N\c2ccc(O)cc2)NC1=O)Nc1ccc(Br)cc1 ZINC000012377994 558392583 /nfs/dbraw/zinc/39/25/83/558392583.db2.gz NLGAYQQBLKGTPF-CQSZACIVSA-N 0 2 420.288 3.403 50 30 HGEALN CCOC(=O)N[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000097983116 559005016 /nfs/dbraw/zinc/00/50/16/559005016.db2.gz KLCFCRHNXMQHJP-BYPYZUCNSA-N 0 2 419.162 3.493 50 30 HGEALN CC/N=C1/SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OCC)C(=O)N1CC ZINC000101942913 559148652 /nfs/dbraw/zinc/14/86/52/559148652.db2.gz MLTSHHRQIUBSNT-RUWSDDDDSA-N 0 2 411.549 3.210 50 30 HGEALN CC/N=C1/S[C@@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OCC)C(=O)N1CC ZINC000101942913 559148653 /nfs/dbraw/zinc/14/86/53/559148653.db2.gz MLTSHHRQIUBSNT-RUWSDDDDSA-N 0 2 411.549 3.210 50 30 HGEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)cc1 ZINC000102892793 560833057 /nfs/dbraw/zinc/83/30/57/560833057.db2.gz DOBBCLBTCNDVIV-YDJIHCHBSA-N 0 2 411.454 3.248 50 30 HGEALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)s1 ZINC000001746629 569051609 /nfs/dbraw/zinc/05/16/09/569051609.db2.gz WLTWIRNLTJEOAI-UHFFFAOYSA-N 0 2 413.484 3.025 50 30 HGEALN COCCN1C(=O)C(=O)C(C(=O)c2ccco2)[C@H]1c1ccc(Br)cc1 ZINC000006786251 569121365 /nfs/dbraw/zinc/12/13/65/569121365.db2.gz IXWVWSRTJUCKPP-OAHLLOKOSA-N 0 2 406.232 3.267 50 30 HGEALN O=C(CC1SC(=Nc2ccccc2)N(CCCO)C1=O)Nc1ccccc1F ZINC000252622365 569307983 /nfs/dbraw/zinc/30/79/83/569307983.db2.gz NTVGOEXSYHDKNX-KRWDZBQOSA-N 0 2 401.463 3.168 50 30 HGEALN O=C(C[C@@H]1SC(=Nc2ccccc2)N(CCCO)C1=O)Nc1ccccc1F ZINC000252622365 569307985 /nfs/dbraw/zinc/30/79/85/569307985.db2.gz NTVGOEXSYHDKNX-KRWDZBQOSA-N 0 2 401.463 3.168 50 30 HGEALN COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1cc(C#N)c([N+](=O)[O-])cc1C ZINC000328594179 569415631 /nfs/dbraw/zinc/41/56/31/569415631.db2.gz WZMQDCARCJRNGQ-UHFFFAOYSA-N 0 2 404.404 3.192 50 30 HGEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(Cl)cc2)[C@H](C#N)C(=O)N3)cc1 ZINC000019957467 558315259 /nfs/dbraw/zinc/31/52/59/558315259.db2.gz GQVBSRPLFSCEIG-HOTGVXAUSA-N 0 2 421.844 3.399 50 30 HGEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(Cl)cc2)C(C#N)C(=O)N3)cc1 ZINC000019957467 558315261 /nfs/dbraw/zinc/31/52/61/558315261.db2.gz GQVBSRPLFSCEIG-HOTGVXAUSA-N 0 2 421.844 3.399 50 30 HGEALN CC(C)(O)c1coc(S(=O)(=O)N=C(O)Nc2c3c(cc4c2CCC4)CCC3)c1 ZINC000034025113 558772726 /nfs/dbraw/zinc/77/27/26/558772726.db2.gz HUUSXLKCTQDPGL-UHFFFAOYSA-N 0 2 404.488 3.199 50 30 in-vitro HGEALN COc1nccnc1NS(=O)(=O)c1ccc(NC=CC(=O)c2ccccc2)cc1 ZINC000100296414 559133823 /nfs/dbraw/zinc/13/38/23/559133823.db2.gz XYLRUZBDECRYJA-VAWYXSNFSA-N 0 2 410.455 3.095 50 30 HGEALN CC(=O)C(C(=O)Nc1cccc([N+](=O)[O-])c1)=C1C(=O)c2ccccc2C(O)=C1Cl ZINC000100722017 559138470 /nfs/dbraw/zinc/13/84/70/559138470.db2.gz SICCJFMGOJPSCI-HNNXBMFYSA-N 0 2 412.785 3.311 50 30 HGEALN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1cc([N+](=O)[O-])ccc1O ZINC000102046443 560805894 /nfs/dbraw/zinc/80/58/94/560805894.db2.gz SDQFXHQCWWIPBX-GOSISDBHSA-N 0 2 418.409 3.344 50 30 HGEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OCC)c1O ZINC000002981805 568833969 /nfs/dbraw/zinc/83/39/69/568833969.db2.gz KKHPICHMMPQAPK-RVDMUPIBSA-N 0 2 410.401 3.325 50 30 HGEALN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000014011103 569001256 /nfs/dbraw/zinc/00/12/56/569001256.db2.gz ATWQYKBEHOUCDZ-ATVHPVEESA-N 0 2 424.840 3.417 50 30 HGEALN C=CCCOc1cccc(-c2nnc(CCC(=O)NCc3ccccc3)c(=O)[nH]2)c1 ZINC000034765836 518709738 /nfs/dbraw/zinc/70/97/38/518709738.db2.gz VUFLSPATVDPGOX-UHFFFAOYSA-N 0 2 404.470 3.448 50 30 HGEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(Cl)cc2)[C@@H](C#N)C(=O)N3)cc1 ZINC000019957463 558315304 /nfs/dbraw/zinc/31/53/04/558315304.db2.gz GQVBSRPLFSCEIG-HZPDHXFCSA-N 0 2 421.844 3.399 50 30 HGEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(Cl)cc2)C(C#N)C(=O)N3)cc1 ZINC000019957463 558315306 /nfs/dbraw/zinc/31/53/06/558315306.db2.gz GQVBSRPLFSCEIG-HZPDHXFCSA-N 0 2 421.844 3.399 50 30 HGEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(C)cc2)[C@H](C#N)C(=O)N3)cc1 ZINC000019973911 558316808 /nfs/dbraw/zinc/31/68/08/558316808.db2.gz YDSVYUKIRWISIO-DLBZAZTESA-N 0 2 401.426 3.054 50 30 HGEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(C)cc2)C(C#N)C(=O)N3)cc1 ZINC000019973911 558316810 /nfs/dbraw/zinc/31/68/10/558316810.db2.gz YDSVYUKIRWISIO-DLBZAZTESA-N 0 2 401.426 3.054 50 30 HGEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3c[nH]c4ccccc34)NC2=O)cc1 ZINC000016713065 558801806 /nfs/dbraw/zinc/80/18/06/558801806.db2.gz MOIKUTJJIZOREW-KCDOPAPYSA-N 0 2 405.483 3.427 50 30 HGEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3c[nH]c4ccccc34)NC2=O)cc1 ZINC000016713065 558801809 /nfs/dbraw/zinc/80/18/09/558801809.db2.gz MOIKUTJJIZOREW-KCDOPAPYSA-N 0 2 405.483 3.427 50 30 HGEALN CC/N=C1/SC(CC(=O)Nc2sc(CC)cc2C(=O)OCC)C(=O)N1CC ZINC000016872843 558808561 /nfs/dbraw/zinc/80/85/61/558808561.db2.gz OCWRXQZWNLASDN-HVCBDAARSA-N 0 2 411.549 3.156 50 30 HGEALN CC/N=C1/S[C@@H](CC(=O)Nc2sc(CC)cc2C(=O)OCC)C(=O)N1CC ZINC000016872843 558808564 /nfs/dbraw/zinc/80/85/64/558808564.db2.gz OCWRXQZWNLASDN-HVCBDAARSA-N 0 2 411.549 3.156 50 30 HGEALN CCOc1ccc(NC(=O)CC2S/C(=N\N=C\c3cccs3)NC2=O)cc1 ZINC000018082731 558830857 /nfs/dbraw/zinc/83/08/57/558830857.db2.gz AOMWYBBDZBSKRD-SKCQWOFPSA-N 0 2 402.501 3.097 50 30 HGEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3cccs3)NC2=O)cc1 ZINC000018082731 558830859 /nfs/dbraw/zinc/83/08/59/558830859.db2.gz AOMWYBBDZBSKRD-SKCQWOFPSA-N 0 2 402.501 3.097 50 30 HGEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1O ZINC000001130861 560727233 /nfs/dbraw/zinc/72/72/33/560727233.db2.gz NBDOVDDOBRILLE-CXUHLZMHSA-N 0 2 412.829 3.449 50 30 HGEALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccc(C#N)cc3)s2)on1 ZINC000020994839 568656529 /nfs/dbraw/zinc/65/65/29/568656529.db2.gz JQZAYBRGAJYQLC-UHFFFAOYSA-N 0 2 403.441 3.252 50 30 HGEALN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001187199 568822476 /nfs/dbraw/zinc/82/24/76/568822476.db2.gz WCZGAIFWJYPTRW-SFHVURJKSA-N 0 2 410.382 3.261 50 30 HGEALN C=CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000004703309 568964097 /nfs/dbraw/zinc/96/40/97/568964097.db2.gz HBRCRHPHNKJEDR-LICLKQGHSA-N 0 2 415.405 3.222 50 30 HGEALN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OCC)c1O ZINC000014011172 569001113 /nfs/dbraw/zinc/00/11/13/569001113.db2.gz KKHPICHMMPQAPK-PTNGSMBKSA-N 0 2 410.401 3.325 50 30 HGEALN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1O ZINC000014011077 569001273 /nfs/dbraw/zinc/00/12/73/569001273.db2.gz ALZQDDSTBHOLSN-PDGQHHTCSA-N 0 2 406.438 3.494 50 30 HGEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(OCC)c1O ZINC000001174621 569006431 /nfs/dbraw/zinc/00/64/31/569006431.db2.gz GZIJZCXGVKWHJU-SFQUDFHCSA-N 0 2 406.438 3.494 50 30 HGEALN N#Cc1ccc(OCC(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc1 ZINC000006147115 569014601 /nfs/dbraw/zinc/01/46/01/569014601.db2.gz VGKOUKTXYCPKHI-UHFFFAOYSA-N 0 2 413.480 3.438 50 30 HGEALN N#Cc1c2c(sc1NC=C1C(=O)NC(=O)N(c3cccc(Cl)c3)C1=O)CCC2 ZINC000015930175 569022794 /nfs/dbraw/zinc/02/27/94/569022794.db2.gz NKBVEHZOEWDLIR-ZROIWOOFSA-N 0 2 412.858 3.341 50 30 HGEALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(C#N)(C#N)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000016607635 569060659 /nfs/dbraw/zinc/06/06/59/569060659.db2.gz RJGPKMSLXOTRIZ-BGYRXZFFSA-N 0 2 410.437 3.098 50 30 HGEALN N#Cc1c2c(sc1NC=C1C(=O)NC(=O)N(c3ccc(Cl)cc3)C1=O)CCC2 ZINC000005522264 132306566 /nfs/dbraw/zinc/30/65/66/132306566.db2.gz ILFBOEKFDMFCQL-ZROIWOOFSA-N 0 2 412.858 3.341 50 30 HGEALN CCOC(=O)c1nc2ccccc2c(=O)n1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000001048150 557157922 /nfs/dbraw/zinc/15/79/22/557157922.db2.gz HBJFQKSAGHCESC-ZVBGSRNCSA-N 0 2 406.225 3.468 50 30 HGEALN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccc(O)cc3)c2c1 ZINC000008024160 557770357 /nfs/dbraw/zinc/77/03/57/557770357.db2.gz PBELYEMCOBORCG-NRFANRHFSA-N 0 2 406.438 3.409 50 30 HGEALN COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2cc(Cl)cc(Cl)c2O)c1 ZINC000017091754 558820218 /nfs/dbraw/zinc/82/02/18/558820218.db2.gz JQLBGVWYKUPQEY-DJKKODMXSA-N 0 2 419.286 3.419 50 30 HGEALN CCOC(=O)N[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000097983115 559005067 /nfs/dbraw/zinc/00/50/67/559005067.db2.gz KLCFCRHNXMQHJP-SCSAIBSYSA-N 0 2 419.162 3.493 50 30 HGEALN CC[NH+]=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000005471677 560593252 /nfs/dbraw/zinc/59/32/52/560593252.db2.gz HLZMIUUSXSJTPR-INIZCTEOSA-N 0 2 415.446 3.186 50 30 HGEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000102892791 560833103 /nfs/dbraw/zinc/83/31/03/560833103.db2.gz DOBBCLBTCNDVIV-NHFXJNLRSA-N 0 2 411.454 3.248 50 30 HGEALN C/N=C1/SC(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)N1C ZINC000008209927 568492876 /nfs/dbraw/zinc/49/28/76/568492876.db2.gz UPAMOWOJGSMXSE-JDAKFOBDSA-N 0 2 415.902 3.459 50 30 HGEALN C/N=C1/S[C@@H](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)N1C ZINC000008209927 568492877 /nfs/dbraw/zinc/49/28/77/568492877.db2.gz UPAMOWOJGSMXSE-JDAKFOBDSA-N 0 2 415.902 3.459 50 30 HGEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OCC)c1O ZINC000002979026 568832911 /nfs/dbraw/zinc/83/29/11/568832911.db2.gz MLPZPBUJQHUYST-LICLKQGHSA-N 0 2 410.401 3.325 50 30 HGEALN Cc1cnn(-c2ccc(S(=O)(=O)Nc3nnc(-c4cccc(C#N)c4)o3)cc2F)c1 ZINC000170617425 569248071 /nfs/dbraw/zinc/24/80/71/569248071.db2.gz SBUYLIRPELXDAA-UHFFFAOYSA-N 0 2 424.417 3.042 50 30 HGEALN C=CCNC(=S)N=NCc1cc(Br)c(O)c(Br)c1O ZINC000252477242 569288329 /nfs/dbraw/zinc/28/83/29/569288329.db2.gz KOHGSMNUTHTLTN-UHFFFAOYSA-N 0 2 409.103 3.018 50 30 HGEALN COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC#N ZINC000034854743 521946882 /nfs/dbraw/zinc/94/68/82/521946882.db2.gz MEXRQFSQIRGVSY-JYRVWZFOSA-N 0 2 418.236 3.366 50 30 HGEALN O=C(CC1S/C(=N\c2cccnc2)NC1=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000001046191 557156291 /nfs/dbraw/zinc/15/62/91/557156291.db2.gz HXDNGKLKHHEUEO-ZDUSSCGKSA-N 0 2 410.377 3.228 50 30 HGEALN O=C(C[C@@H]1S/C(=N\c2cccnc2)NC1=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000001046191 557156298 /nfs/dbraw/zinc/15/62/98/557156298.db2.gz HXDNGKLKHHEUEO-ZDUSSCGKSA-N 0 2 410.377 3.228 50 30 HGEALN O=C(CC1S/C(=N\c2cccnc2)NC1=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000001046189 557156414 /nfs/dbraw/zinc/15/64/14/557156414.db2.gz HXDNGKLKHHEUEO-CYBMUJFWSA-N 0 2 410.377 3.228 50 30 HGEALN O=C(C[C@H]1S/C(=N\c2cccnc2)NC1=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000001046189 557156419 /nfs/dbraw/zinc/15/64/19/557156419.db2.gz HXDNGKLKHHEUEO-CYBMUJFWSA-N 0 2 410.377 3.228 50 30 HGEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(C)cc2)[C@@H](C#N)C(=O)N3)cc1 ZINC000019973914 558316999 /nfs/dbraw/zinc/31/69/99/558316999.db2.gz YDSVYUKIRWISIO-SJORKVTESA-N 0 2 401.426 3.054 50 30 HGEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(C)cc2)C(C#N)C(=O)N3)cc1 ZINC000019973914 558317000 /nfs/dbraw/zinc/31/70/00/558317000.db2.gz YDSVYUKIRWISIO-SJORKVTESA-N 0 2 401.426 3.054 50 30 HGEALN Cc1ccc(NC(=O)CC2S/C(=N\N=C\c3cccc(O)c3)NC2=O)cc1Cl ZINC000015226077 558728733 /nfs/dbraw/zinc/72/87/33/558728733.db2.gz CLVMSZVMFQYUFF-CTJICSLTSA-N 0 2 416.890 3.304 50 30 HGEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3cccc(O)c3)NC2=O)cc1Cl ZINC000015226077 558728736 /nfs/dbraw/zinc/72/87/36/558728736.db2.gz CLVMSZVMFQYUFF-CTJICSLTSA-N 0 2 416.890 3.304 50 30 HGEALN Cc1ccc(NC(=O)CC2S/C(=N\N=C\c3cccc(O)c3)NC2=O)cc1Cl ZINC000015226079 558728799 /nfs/dbraw/zinc/72/87/99/558728799.db2.gz CLVMSZVMFQYUFF-PPAWOMOGSA-N 0 2 416.890 3.304 50 30 HGEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3cccc(O)c3)NC2=O)cc1Cl ZINC000015226079 558728802 /nfs/dbraw/zinc/72/88/02/558728802.db2.gz CLVMSZVMFQYUFF-PPAWOMOGSA-N 0 2 416.890 3.304 50 30 HGEALN COc1ccc(S(=O)(=O)Nc2sc3c(c2C#N)CCCC3)cc1NC(C)=O ZINC000011615624 559114744 /nfs/dbraw/zinc/11/47/44/559114744.db2.gz NJQPTVHEQKETJY-UHFFFAOYSA-N 0 2 405.501 3.266 50 30 HGEALN CC(=O)C(C(=O)Nc1cccc([N+](=O)[O-])c1)=C1C(=O)c2ccccc2C(O)=C1Cl ZINC000100722015 559138292 /nfs/dbraw/zinc/13/82/92/559138292.db2.gz SICCJFMGOJPSCI-OAHLLOKOSA-N 0 2 412.785 3.311 50 30 HGEALN COc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1 ZINC000005238244 560548628 /nfs/dbraw/zinc/54/86/28/560548628.db2.gz IOLGCJXEJYGFRO-ZDUSSCGKSA-N 0 2 406.467 3.436 50 30 HGEALN Cc1ccc(-c2nc(SCC(=O)OCCc3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000005238327 560548771 /nfs/dbraw/zinc/54/87/71/560548771.db2.gz QKKHGKKMXMBQKC-UHFFFAOYSA-N 0 2 405.479 3.495 50 30 HGEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1O ZINC000001214671 560727829 /nfs/dbraw/zinc/72/78/29/560727829.db2.gz FWOAPPQDVSDLSL-WOJGMQOQSA-N 0 2 406.438 3.413 50 30 HGEALN COC(=O)c1cccc2[nH]c(NS(=O)(=O)c3ccc(C#N)c(C(F)(F)F)c3)nc21 ZINC000095455172 568616646 /nfs/dbraw/zinc/61/66/46/568616646.db2.gz NDLPQHHXNZQZSG-UHFFFAOYSA-N 0 2 424.360 3.041 50 30 HGEALN O=C(c1cccs1)C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009763855 571284758 /nfs/dbraw/zinc/28/47/58/571284758.db2.gz HVJOXZCDPKOBRJ-CYBMUJFWSA-N 0 2 414.424 3.291 50 30 HGEALN C=CCNC(=O)CCc1nnc(-c2ccc(OCc3cccc(OC)c3)cc2)[nH]c1=O ZINC000034763231 518887077 /nfs/dbraw/zinc/88/70/77/518887077.db2.gz YLHQGAZSLJBDHK-UHFFFAOYSA-N 0 2 420.469 3.067 50 30 HGEALN CCOC(=O)c1sc(N=NC2C(=O)CC(C)(C)CC2=O)c(C(=O)OCC)c1C ZINC000000939207 557121087 /nfs/dbraw/zinc/12/10/87/557121087.db2.gz WSQNZMIETXTQGZ-UHFFFAOYSA-N 0 2 408.476 3.136 50 30 HGEALN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000002945112 557773589 /nfs/dbraw/zinc/77/35/89/557773589.db2.gz PGHKKSGAPXXZGE-LFIBNONCSA-N 0 2 410.813 3.027 50 30 HGEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000009044767 557820367 /nfs/dbraw/zinc/82/03/67/557820367.db2.gz ZCZVZSWKEHAHCH-CQSZACIVSA-N 0 2 412.383 3.131 50 30 HGEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(Cl)cc2)[C@@H](C#N)C(=O)N3)cc1 ZINC000019957471 558315245 /nfs/dbraw/zinc/31/52/45/558315245.db2.gz GQVBSRPLFSCEIG-CVEARBPZSA-N 0 2 421.844 3.399 50 30 HGEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(Cl)cc2)C(C#N)C(=O)N3)cc1 ZINC000019957471 558315247 /nfs/dbraw/zinc/31/52/47/558315247.db2.gz GQVBSRPLFSCEIG-CVEARBPZSA-N 0 2 421.844 3.399 50 30 HGEALN C=CCn1c(=O)c2ccc(C(=O)Nc3cc(NC(C)=O)ccc3OC)cc2[nH]c1=S ZINC000011657761 559123045 /nfs/dbraw/zinc/12/30/45/559123045.db2.gz RCEBLLSLIWXQLE-UHFFFAOYSA-N 0 2 424.482 3.464 50 30 HGEALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3sc4c(c3C#N)CCCC4)C2=O)c1 ZINC000018206964 560784388 /nfs/dbraw/zinc/78/43/88/560784388.db2.gz SVKJXQICIMWACL-WJDWOHSUSA-N 0 2 406.467 3.386 50 30 HGEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102803364 560826465 /nfs/dbraw/zinc/82/64/65/560826465.db2.gz VLTNUEMAOSBZGV-GROYHEBESA-N 0 2 409.354 3.419 50 30 HGEALN COCCN1C(=O)C(=O)C(C(=O)c2ccco2)[C@@H]1c1ccc(Br)cc1 ZINC000006786371 569121323 /nfs/dbraw/zinc/12/13/23/569121323.db2.gz IXWVWSRTJUCKPP-HNNXBMFYSA-N 0 2 406.232 3.267 50 30 HGEALN C=CCOc1ccc(-c2nnc(CCC(=O)NCc3ccccc3)c(=O)[nH]2)cc1OC ZINC000034766154 519009304 /nfs/dbraw/zinc/00/93/04/519009304.db2.gz BHIIEBCVYSMWLQ-UHFFFAOYSA-N 0 2 420.469 3.067 50 30 HGEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\N=C3CCCCC3)NC2=O)cc1 ZINC000005408493 557651742 /nfs/dbraw/zinc/65/17/42/557651742.db2.gz XXMQENGFILTLOZ-INIZCTEOSA-N 0 2 416.503 3.100 50 30 HGEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3CCCCC3)NC2=O)cc1 ZINC000005408493 557651745 /nfs/dbraw/zinc/65/17/45/557651745.db2.gz XXMQENGFILTLOZ-INIZCTEOSA-N 0 2 416.503 3.100 50 30 HGEALN Cc1cc(Br)ccc1NC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000009323901 557837053 /nfs/dbraw/zinc/83/70/53/557837053.db2.gz VVGNWNSOHBIJME-SCDDIDHTSA-N 0 2 418.222 3.498 50 30 HGEALN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000095201978 559079421 /nfs/dbraw/zinc/07/94/21/559079421.db2.gz UJHYDQYGTUQPFH-SFHVURJKSA-N 0 2 400.431 3.468 50 30 HGEALN COc1ccccc1N=C1SC(CC(=O)Nc2cccc(C(C)=O)c2)C(=O)N1C ZINC000004820334 559119044 /nfs/dbraw/zinc/11/90/44/559119044.db2.gz PBOXDOZZSXWPEA-GLEDVZQVSA-N 0 2 411.483 3.488 50 30 HGEALN COc1ccccc1N=C1S[C@H](CC(=O)Nc2cccc(C(C)=O)c2)C(=O)N1C ZINC000004820334 559119046 /nfs/dbraw/zinc/11/90/46/559119046.db2.gz PBOXDOZZSXWPEA-GLEDVZQVSA-N 0 2 411.483 3.488 50 30 HGEALN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])c(O)c1 ZINC000101728628 559147830 /nfs/dbraw/zinc/14/78/30/559147830.db2.gz YRJUDPQALUWAOP-GOSISDBHSA-N 0 2 400.431 3.468 50 30 HGEALN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1O ZINC000005024376 559229870 /nfs/dbraw/zinc/22/98/70/559229870.db2.gz ATCUNCGIQKQWMZ-PDGQHHTCSA-N 0 2 406.438 3.358 50 30 HGEALN CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3ccc(O)cc3O)cc2)s1 ZINC000100817650 559269405 /nfs/dbraw/zinc/26/94/05/559269405.db2.gz JYNYLHOEHVQGPH-VCHYOVAHSA-N 0 2 404.473 3.063 50 30 HGEALN COc1ccc(-c2nc(SCC(=O)N[C@H]3CCCC[C@H]3C)[nH]c(=O)c2C#N)cc1 ZINC000031610488 523223266 /nfs/dbraw/zinc/22/32/66/523223266.db2.gz NPIITVZMDRTEIO-DYVFJYSZSA-N 0 2 412.515 3.104 50 30 HGEALN CCOc1ccc(NC(=O)CC2S/C(=N\N=C(/C)c3ccccc3)NC2=O)cc1 ZINC000005102109 557635971 /nfs/dbraw/zinc/63/59/71/557635971.db2.gz GKPGWNUOQPRGKR-SDCZFJSOSA-N 0 2 410.499 3.426 50 30 HGEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C(/C)c3ccccc3)NC2=O)cc1 ZINC000005102109 557635974 /nfs/dbraw/zinc/63/59/74/557635974.db2.gz GKPGWNUOQPRGKR-SDCZFJSOSA-N 0 2 410.499 3.426 50 30 HGEALN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000095201977 559079454 /nfs/dbraw/zinc/07/94/54/559079454.db2.gz UJHYDQYGTUQPFH-GOSISDBHSA-N 0 2 400.431 3.468 50 30 HGEALN COc1ccc(C)cc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000005238237 560548317 /nfs/dbraw/zinc/54/83/17/560548317.db2.gz ASSPKQZAOPQROM-UHFFFAOYSA-N 0 2 406.467 3.356 50 30 HGEALN CCc1nnc(NS(=O)(=O)c2ccc(NC=CC(=O)c3cccnc3)cc2)s1 ZINC000005260044 560553689 /nfs/dbraw/zinc/55/36/89/560553689.db2.gz BPBNUDSBAJZOCG-LUAWRHEFSA-N 0 2 415.500 3.105 50 30 HGEALN COc1ccc(NC(=O)CC2S/C(=N\c3cccc(C)c3)NC2=O)c([N+](=O)[O-])c1 ZINC000006077735 560628806 /nfs/dbraw/zinc/62/88/06/560628806.db2.gz AUKOWUUKDAYXDR-MRXNPFEDSA-N 0 2 414.443 3.160 50 30 HGEALN COc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(C)c3)NC2=O)c([N+](=O)[O-])c1 ZINC000006077735 560628808 /nfs/dbraw/zinc/62/88/08/560628808.db2.gz AUKOWUUKDAYXDR-MRXNPFEDSA-N 0 2 414.443 3.160 50 30 HGEALN COc1ccc(-n2c(O)c(C=Nc3ccc(Cl)cc3Cl)c(=O)[nH]c2=O)cc1 ZINC000101589239 560797260 /nfs/dbraw/zinc/79/72/60/560797260.db2.gz JZCUOBMKFZFQTD-ZVBGSRNCSA-N 0 2 406.225 3.297 50 30 HGEALN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1cc([N+](=O)[O-])ccc1O ZINC000102046437 560805903 /nfs/dbraw/zinc/80/59/03/560805903.db2.gz SDQFXHQCWWIPBX-SFHVURJKSA-N 0 2 418.409 3.344 50 30 HGEALN N#Cc1ccc(S(=O)(=O)Nc2cc3ccc(Br)cn3n2)cc1Cl ZINC000170617375 569248146 /nfs/dbraw/zinc/24/81/46/569248146.db2.gz UKEZAONVPDSIBS-UHFFFAOYSA-N 0 2 411.668 3.423 50 30 HGEALN COCC/N=C1/NC(=O)C(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S1 ZINC000021132702 522828428 /nfs/dbraw/zinc/82/84/28/522828428.db2.gz JQCQGKUQDRRGEX-NSHDSACASA-N 0 2 410.710 3.209 50 30 HGEALN COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S1 ZINC000021132702 522828437 /nfs/dbraw/zinc/82/84/37/522828437.db2.gz JQCQGKUQDRRGEX-NSHDSACASA-N 0 2 410.710 3.209 50 30 HGEALN N#CC1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1Cl ZINC000019961642 526497846 /nfs/dbraw/zinc/49/78/46/526497846.db2.gz MGFYBOAEMROXNO-GXTWGEPZSA-N 0 2 418.284 3.291 50 30 HGEALN N#C[C@@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1Cl ZINC000019961642 526497852 /nfs/dbraw/zinc/49/78/52/526497852.db2.gz MGFYBOAEMROXNO-GXTWGEPZSA-N 0 2 418.284 3.291 50 30 HGEALN COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC#N ZINC000002091775 557312672 /nfs/dbraw/zinc/31/26/72/557312672.db2.gz MEXRQFSQIRGVSY-MDWZMJQESA-N 0 2 418.236 3.366 50 30 HGEALN COc1ccccc1NC(=O)CC1S/C(=N/N=C(\C)c2ccc(F)cc2)NC1=O ZINC000004827097 557603507 /nfs/dbraw/zinc/60/35/07/557603507.db2.gz UIBSZKSQTPWOOC-FQIOEHTJSA-N 0 2 414.462 3.175 50 30 HGEALN COc1ccccc1NC(=O)C[C@H]1S/C(=N/N=C(\C)c2ccc(F)cc2)NC1=O ZINC000004827097 557603511 /nfs/dbraw/zinc/60/35/11/557603511.db2.gz UIBSZKSQTPWOOC-FQIOEHTJSA-N 0 2 414.462 3.175 50 30 HGEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(Cl)cc2)[C@H](C#N)C(=O)N3)cc1 ZINC000019957458 558315262 /nfs/dbraw/zinc/31/52/62/558315262.db2.gz GQVBSRPLFSCEIG-JKSUJKDBSA-N 0 2 421.844 3.399 50 30 HGEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(Cl)cc2)C(C#N)C(=O)N3)cc1 ZINC000019957458 558315264 /nfs/dbraw/zinc/31/52/64/558315264.db2.gz GQVBSRPLFSCEIG-JKSUJKDBSA-N 0 2 421.844 3.399 50 30 HGEALN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1O ZINC000014011109 569001288 /nfs/dbraw/zinc/00/12/88/569001288.db2.gz FWOAPPQDVSDLSL-WQRHYEAKSA-N 0 2 406.438 3.413 50 30 HGEALN O=C1CSC(=S)N1N=Cc1cc(Br)c(O)c(Br)c1 ZINC000252511519 569291787 /nfs/dbraw/zinc/29/17/87/569291787.db2.gz HOSOYLASWSYYAN-UHFFFAOYSA-N 0 2 410.112 3.111 50 30 HGEALN COc1ccc(-c2nc(SCC(=O)N[C@H]3CCCC[C@@H]3C)[nH]c(=O)c2C#N)cc1 ZINC000031610481 523224655 /nfs/dbraw/zinc/22/46/55/523224655.db2.gz NPIITVZMDRTEIO-GUYCJALGSA-N 0 2 412.515 3.104 50 30 HGEALN O=C(CC1S/C(=N\N=C2/CCCc3ccccc32)NC1=O)Nc1ccccc1F ZINC000017968623 558829031 /nfs/dbraw/zinc/82/90/31/558829031.db2.gz OWWPVAYWCXAOEA-LEBHPONQSA-N 0 2 410.474 3.483 50 30 HGEALN O=C(C[C@@H]1S/C(=N\N=C2/CCCc3ccccc32)NC1=O)Nc1ccccc1F ZINC000017968623 558829034 /nfs/dbraw/zinc/82/90/34/558829034.db2.gz OWWPVAYWCXAOEA-LEBHPONQSA-N 0 2 410.474 3.483 50 30 HGEALN N#Cc1ccc(Cl)cc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2 ZINC000005154160 559253498 /nfs/dbraw/zinc/25/34/98/559253498.db2.gz XUHPXMNFZLBQCC-UHFFFAOYSA-N 0 2 401.875 3.238 50 30 HGEALN CN1C(=O)C(=O)C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000101062535 560768939 /nfs/dbraw/zinc/76/89/39/560768939.db2.gz OBFVVCPTLCHCEH-IDTYTIONSA-N 0 2 417.215 3.409 50 30 HGEALN CN1C(=O)C(=O)C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000101062533 560768963 /nfs/dbraw/zinc/76/89/63/560768963.db2.gz OBFVVCPTLCHCEH-DPEHCCBOSA-N 0 2 417.215 3.409 50 30 HGEALN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000014011094 569001140 /nfs/dbraw/zinc/00/11/40/569001140.db2.gz PRPGYTLKYJHPEF-AQTBWJFISA-N 0 2 404.422 3.072 50 30 HGEALN Cc1ccc(-c2nc(SCC(=O)NC(=O)Nc3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000002181246 569293482 /nfs/dbraw/zinc/29/34/82/569293482.db2.gz GDMIIOPOBAYADV-UHFFFAOYSA-N 0 2 419.466 3.470 50 30 HGEALN N#C[C@H](C(=O)C[C@@H]1CCS(=O)(=O)C1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000070036905 571254756 /nfs/dbraw/zinc/25/47/56/571254756.db2.gz SHPLDULGLSJJSB-GXSJLCMTSA-N 0 2 402.419 3.316 50 30 HGEALN C=CCn1c(=O)c2ccc(C(=O)Nc3nccn3Cc3ccccc3)cc2[nH]c1=S ZINC000047709153 571304412 /nfs/dbraw/zinc/30/44/12/571304412.db2.gz ISISCBQZDNPBEP-UHFFFAOYSA-N 0 2 417.494 3.742 50 30 HGEALN COc1ccccc1NS(=O)(=O)c1ccc(C(=O)C(C#N)c2ccccn2)cc1 ZINC000032682210 524645281 /nfs/dbraw/zinc/64/52/81/524645281.db2.gz HQSXNRDQSBSSLR-KRWDZBQOSA-N 0 2 407.451 3.381 50 30 HGEALN COc1ccccc1NS(=O)(=O)c1ccc(C(=O)[C@@H](C#N)c2ccccn2)cc1 ZINC000032682210 524645284 /nfs/dbraw/zinc/64/52/84/524645284.db2.gz HQSXNRDQSBSSLR-KRWDZBQOSA-N 0 2 407.451 3.381 50 30 HGEALN CNC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004699874 557583472 /nfs/dbraw/zinc/58/34/72/557583472.db2.gz LNEVBZBERCIJJT-DVCONVQISA-N 0 2 401.463 3.102 50 30 HGEALN CNC(=O)CC1S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004699874 557583474 /nfs/dbraw/zinc/58/34/74/557583474.db2.gz LNEVBZBERCIJJT-DVCONVQISA-N 0 2 401.463 3.102 50 30 HGEALN COC(=O)c1ccccc1NC(=O)CC1S/C(=N\c2ccccc2F)N(C)C1=O ZINC000004685368 558895278 /nfs/dbraw/zinc/89/52/78/558895278.db2.gz DODWJOKVWCLKKQ-YZNZPZSRSA-N 0 2 415.446 3.202 50 30 HGEALN COC(=O)c1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2F)N(C)C1=O ZINC000004685368 558895279 /nfs/dbraw/zinc/89/52/79/558895279.db2.gz DODWJOKVWCLKKQ-YZNZPZSRSA-N 0 2 415.446 3.202 50 30 HGEALN COc1cc(NS(=O)(=O)c2ccc(/N=C/c3cccs3)cc2)nc(OC)n1 ZINC000100007706 559128613 /nfs/dbraw/zinc/12/86/13/559128613.db2.gz GGCUJAQEHVNQEJ-WOJGMQOQSA-N 0 2 404.473 3.107 50 30 HGEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1O ZINC000001213526 560727808 /nfs/dbraw/zinc/72/78/08/560727808.db2.gz QJTAWHIEWLCIJS-MHWRWJLKSA-N 0 2 412.829 3.449 50 30 HGEALN C=CCn1c(=O)c2ccc(C(=O)NC3(c4ccc5c(c4)OCO5)CC3)cc2[nH]c1=S ZINC000101738478 560800026 /nfs/dbraw/zinc/80/00/26/560800026.db2.gz ZWZNIIQMFHLCKU-UHFFFAOYSA-N 0 2 421.478 3.019 50 30 HGEALN O=C(c1cccs1)C1=C(O)C(=O)N(c2nncs2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102800183 560828352 /nfs/dbraw/zinc/82/83/52/560828352.db2.gz ROKFBANSEJTBBA-REQDGWNSSA-N 0 2 414.424 3.134 50 30 HGEALN C=CCOc1cccc(-c2nnc(CCC(=O)NCc3ccc(F)cc3)c(=O)[nH]2)c1 ZINC000034764703 519050911 /nfs/dbraw/zinc/05/09/11/519050911.db2.gz PKZIOURCXXBARV-UHFFFAOYSA-N 0 2 408.433 3.197 50 30 HGEALN Cc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)CC(C)(C)CC3=O)cc2)no1 ZINC000010335421 557861219 /nfs/dbraw/zinc/86/12/19/557861219.db2.gz LKRNVRBFKZPQKT-UHFFFAOYSA-N 0 2 403.460 3.038 50 30 HGEALN COc1ccccc1NC(=O)CC1S/C(=N\N=C2/CCCc3ccccc32)NC1=O ZINC000013132736 558520364 /nfs/dbraw/zinc/52/03/64/558520364.db2.gz AGVWNLBHZFOXNP-DUYBAWCLSA-N 0 2 422.510 3.352 50 30 HGEALN COc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C2/CCCc3ccccc32)NC1=O ZINC000013132736 558520370 /nfs/dbraw/zinc/52/03/70/558520370.db2.gz AGVWNLBHZFOXNP-DUYBAWCLSA-N 0 2 422.510 3.352 50 30 HGEALN CC/N=C1\SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OCC)C(=O)N1CC ZINC000016184209 558775959 /nfs/dbraw/zinc/77/59/59/558775959.db2.gz MLTSHHRQIUBSNT-OUIWWDRTSA-N 0 2 411.549 3.210 50 30 HGEALN CC/N=C1\S[C@@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OCC)C(=O)N1CC ZINC000016184209 558775961 /nfs/dbraw/zinc/77/59/61/558775961.db2.gz MLTSHHRQIUBSNT-OUIWWDRTSA-N 0 2 411.549 3.210 50 30 HGEALN COc1ccc(C=NN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c(OC)c1OC ZINC000102727480 560822024 /nfs/dbraw/zinc/82/20/24/560822024.db2.gz IFQMZNNEDWNXAU-GJOJOWEBSA-N 0 2 407.430 3.185 50 30 HGEALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3sc4c(c3C#N)CCCC4)C2=O)cc1 ZINC000103247595 560840478 /nfs/dbraw/zinc/84/04/78/560840478.db2.gz DJZJDMPOLSUHAO-LFIBNONCSA-N 0 2 406.467 3.386 50 30 HGEALN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000002947387 568607005 /nfs/dbraw/zinc/60/70/05/568607005.db2.gz ATWQYKBEHOUCDZ-SFQUDFHCSA-N 0 2 424.840 3.417 50 30 HGEALN N#Cc1ccc(COC(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O)cc1 ZINC000003320579 568880272 /nfs/dbraw/zinc/88/02/72/568880272.db2.gz IDJDFFSTWQEWOB-UHFFFAOYSA-N 0 2 414.464 3.483 50 30 HGEALN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000001252551 568909054 /nfs/dbraw/zinc/90/90/54/568909054.db2.gz GGLYQYJYSXZZGZ-IBGZPJMESA-N 0 2 411.410 3.067 50 30 HGEALN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1O ZINC000014010796 569001090 /nfs/dbraw/zinc/00/10/90/569001090.db2.gz QJTAWHIEWLCIJS-YBEGLDIGSA-N 0 2 412.829 3.449 50 30 HGEALN COc1cccc(NC(=O)CC2S/C(=N\N=C\c3ccc(Cl)cc3)NC2=O)c1 ZINC000002201187 569295353 /nfs/dbraw/zinc/29/53/53/569295353.db2.gz CZKAQPMCAGLMKM-BTZNOAQDSA-N 0 2 416.890 3.299 50 30 HGEALN COc1cccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccc(Cl)cc3)NC2=O)c1 ZINC000002201187 569295355 /nfs/dbraw/zinc/29/53/55/569295355.db2.gz CZKAQPMCAGLMKM-BTZNOAQDSA-N 0 2 416.890 3.299 50 30 HGEALN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1C#N ZINC000008914867 569390959 /nfs/dbraw/zinc/39/09/59/569390959.db2.gz BFPCZZWMKMJSIC-SOFGYWHQSA-N 0 2 420.381 3.013 50 30 HGEALN COc1ccc(S(=O)(=O)Nc2cc(N(C)C)ccc2C#N)cc1Br ZINC000079075800 569426938 /nfs/dbraw/zinc/42/69/38/569426938.db2.gz JIOSPQPXXHTBBC-UHFFFAOYSA-N 0 2 410.293 3.196 50 30 HGEALN C=CCn1c(=O)c2ccc(C(=O)NCCOc3c(C)cccc3C)cc2[nH]c1=S ZINC000040113801 519197989 /nfs/dbraw/zinc/19/79/89/519197989.db2.gz LWFJMEOUWSESBA-UHFFFAOYSA-N 0 2 409.511 3.297 50 30 HGEALN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000836430 557096396 /nfs/dbraw/zinc/09/63/96/557096396.db2.gz GNKNFUXQBSFJMQ-GOSISDBHSA-N 0 2 410.382 3.261 50 30 HGEALN CCOc1ccc(NC(=O)CC2S/C(=N\N=C(/C)c3ccco3)NC2=O)cc1 ZINC000004980158 557620082 /nfs/dbraw/zinc/62/00/82/557620082.db2.gz FKRYVMZWYJUJDV-LTNVFZTJSA-N 0 2 400.460 3.019 50 30 HGEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C(/C)c3ccco3)NC2=O)cc1 ZINC000004980158 557620085 /nfs/dbraw/zinc/62/00/85/557620085.db2.gz FKRYVMZWYJUJDV-LTNVFZTJSA-N 0 2 400.460 3.019 50 30 HGEALN COC(=O)c1ccccc1NC(=O)CC1S/C(=N\c2ccccc2F)N(C)C1=O ZINC000004685369 558895265 /nfs/dbraw/zinc/89/52/65/558895265.db2.gz DODWJOKVWCLKKQ-LTRAUPRXSA-N 0 2 415.446 3.202 50 30 HGEALN COC(=O)c1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2F)N(C)C1=O ZINC000004685369 558895267 /nfs/dbraw/zinc/89/52/67/558895267.db2.gz DODWJOKVWCLKKQ-LTRAUPRXSA-N 0 2 415.446 3.202 50 30 HGEALN CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3ccc4c(c3)OCO4)cc2)s1 ZINC000100004997 559128426 /nfs/dbraw/zinc/12/84/26/559128426.db2.gz UWKIFKSLCNJJMG-VXLYETTFSA-N 0 2 416.484 3.381 50 30 HGEALN COc1cc(C=NN=C2NC(=O)C(CC(=O)Nc3ccccc3F)S2)ccc1O ZINC000252618863 559278561 /nfs/dbraw/zinc/27/85/61/559278561.db2.gz LKJJUICYWPBMQU-INIZCTEOSA-N 0 2 416.434 3.331 50 30 HGEALN COc1cc(C=NN=C2NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)ccc1O ZINC000252618863 559278564 /nfs/dbraw/zinc/27/85/64/559278564.db2.gz LKJJUICYWPBMQU-INIZCTEOSA-N 0 2 416.434 3.331 50 30 HGEALN CC/N=C1/SC(CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1CC ZINC000100865874 560760998 /nfs/dbraw/zinc/76/09/98/560760998.db2.gz NDFGXBGBNWDOJU-ZIPFOMIPSA-N 0 2 423.560 3.082 50 30 HGEALN CC/N=C1/S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1CC ZINC000100865874 560760999 /nfs/dbraw/zinc/76/09/99/560760999.db2.gz NDFGXBGBNWDOJU-ZIPFOMIPSA-N 0 2 423.560 3.082 50 30 HGEALN COCCN1C(=O)C(=O)C(C(=O)c2ccco2)[C@H]1c1ccc(Br)cc1 ZINC000102513054 560815349 /nfs/dbraw/zinc/81/53/49/560815349.db2.gz OKRUAEALOCQDLT-DPEHCCBOSA-N 0 2 406.232 3.110 50 30 HGEALN COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000003592415 568863698 /nfs/dbraw/zinc/86/36/98/568863698.db2.gz BELQLLGWKGYEHY-XYHOIZSOSA-N 0 2 416.890 3.299 50 30 HGEALN COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000003592415 568863701 /nfs/dbraw/zinc/86/37/01/568863701.db2.gz BELQLLGWKGYEHY-XYHOIZSOSA-N 0 2 416.890 3.299 50 30 HGEALN COc1ccc(CCn2cc(C(=O)c3cc(F)ccc3O)cc(C#N)c2=O)cc1OC ZINC000003260955 568869266 /nfs/dbraw/zinc/86/92/66/568869266.db2.gz NIQTYRQAZIEHDB-UHFFFAOYSA-N 0 2 422.412 3.056 50 30 HGEALN COc1ccc(-c2nc(SCc3cnn(-c4ccccc4)n3)[nH]c(=O)c2C#N)cc1 ZINC000069568301 571230107 /nfs/dbraw/zinc/23/01/07/571230107.db2.gz MIYCGDDEJTUYOU-UHFFFAOYSA-N 0 2 416.466 3.190 50 30 HGEALN N#C[C@H](C(=O)C[C@H]1CCS(=O)(=O)C1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000070036908 571254811 /nfs/dbraw/zinc/25/48/11/571254811.db2.gz SHPLDULGLSJJSB-MWLCHTKSSA-N 0 2 402.419 3.316 50 30 HGEALN