smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1cc(F)cc(CSc2ccccc2NC(=S)N[C@@H]2C[C@@H]3C=C[C@H]2C3)c1 ZINC000001043800 557154941 /nfs/dbraw/zinc/15/49/41/557154941.db2.gz UTFDCYODCBYZRQ-FRIZHTMISA-N 0 1 402.535 5.508 10 0 HKAEMN Fc1cc(F)cc(CSc2ccccc2NC(=S)N[C@H]2C[C@@H]3C=C[C@H]2C3)c1 ZINC000004363567 557547071 /nfs/dbraw/zinc/54/70/71/557547071.db2.gz UTFDCYODCBYZRQ-WTANOLMUSA-N 0 1 402.535 5.508 10 0 HKAEMN CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4[nH]3)cc2)cc1Cl ZINC000007343582 557739320 /nfs/dbraw/zinc/73/93/20/557739320.db2.gz JOWXAYDATCQAJY-UHFFFAOYSA-N 0 1 405.885 5.843 10 0 HKAEMN Cc1nc2ccc(N3C(=O)c4c(c(Cl)c(Cl)c(Cl)c4Cl)C3=O)cc2[nH]1 ZINC000009529323 571266629 /nfs/dbraw/zinc/26/66/29/571266629.db2.gz DEJFZHGYQZTSDX-UHFFFAOYSA-N 0 1 415.063 5.286 10 0 HKAEMN COc1cc(Br)cc(CNCc2ccccc2)c1OCc1ccccc1 ZINC000010436499 560769238 /nfs/dbraw/zinc/76/92/38/560769238.db2.gz FTGWXRMJRHQHNG-UHFFFAOYSA-N 0 1 412.327 5.327 10 0 HKAEMN COc1cc(Br)cc(CNCc2cccs2)c1OCc1ccccc1 ZINC000010474532 558257979 /nfs/dbraw/zinc/25/79/79/558257979.db2.gz HIRKPMBRSXOPHF-UHFFFAOYSA-N 0 1 418.356 5.388 10 0 HKAEMN Cc1nn(-c2cccc(Br)c2)c(C)c1[C@@H]1C=C[C@@H](NCc2ccco2)C1 ZINC000012603408 291298072 /nfs/dbraw/zinc/29/80/72/291298072.db2.gz AVWKGOPLAKMQRG-SJLPKXTDSA-N 0 1 412.331 5.047 10 0 HKAEMN COc1ccc(-c2csc(C)n2)cc1S(=O)(=O)Nc1ccc(C(C)C)cc1 ZINC000013358237 569411530 /nfs/dbraw/zinc/41/15/30/569411530.db2.gz SOWHPLUEIZTAFP-UHFFFAOYSA-N 0 1 402.541 5.051 10 0 HKAEMN CCOc1cccc(CNCc2cccs2)c1OCc1ccc(Cl)cc1Cl ZINC000013717491 558580279 /nfs/dbraw/zinc/58/02/79/558580279.db2.gz XJUZLGRUXNLSSU-UHFFFAOYSA-N 0 1 422.377 6.322 10 0 HKAEMN COc1ccccc1CNCc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000013720253 558581403 /nfs/dbraw/zinc/58/14/03/558581403.db2.gz PNHVTHJINCJHCE-UHFFFAOYSA-N 0 1 402.321 5.871 10 0 HKAEMN COc1ccccc1CNCc1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000013720300 558581450 /nfs/dbraw/zinc/58/14/50/558581450.db2.gz VMMZHNQDTVCPNM-UHFFFAOYSA-N 0 1 417.936 6.371 10 0 HKAEMN COc1ccccc1CNCc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000013720303 558581368 /nfs/dbraw/zinc/58/13/68/558581368.db2.gz KVOZEWQCIBOBDO-UHFFFAOYSA-N 0 1 417.936 6.371 10 0 HKAEMN CCOc1cc(CNCc2ccccc2OC)ccc1OCc1ccc(Cl)cc1 ZINC000013720347 558581430 /nfs/dbraw/zinc/58/14/30/558581430.db2.gz GVMGHTDZJRIQRZ-UHFFFAOYSA-N 0 1 411.929 5.616 10 0 HKAEMN CCOc1cc(CNCc2ccccc2OC)ccc1OCc1ccccc1Cl ZINC000013720350 558581379 /nfs/dbraw/zinc/58/13/79/558581379.db2.gz NFIBVDRBJWIAHI-UHFFFAOYSA-N 0 1 411.929 5.616 10 0 HKAEMN COc1ccccc1CNCc1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000013720396 558581348 /nfs/dbraw/zinc/58/13/48/558581348.db2.gz GIDNPHYGCLTJAM-UHFFFAOYSA-N 0 1 402.321 5.871 10 0 HKAEMN CCOc1cc(CNCc2ccccc2OC)cc(Cl)c1OCc1ccccc1 ZINC000013720429 558581358 /nfs/dbraw/zinc/58/13/58/558581358.db2.gz SVOAFWBZCBPJLE-UHFFFAOYSA-N 0 1 411.929 5.616 10 0 HKAEMN COc1ccccc1CNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000013720464 558581481 /nfs/dbraw/zinc/58/14/81/558581481.db2.gz KFUWTMSFTGMQHQ-UHFFFAOYSA-N 0 1 415.892 5.365 10 0 HKAEMN COc1ccccc1CNCc1cc(Cl)c(OCc2ccccc2F)c(OC)c1 ZINC000013720467 558581621 /nfs/dbraw/zinc/58/16/21/558581621.db2.gz DICGICUAFJUNDL-UHFFFAOYSA-N 0 1 415.892 5.365 10 0 HKAEMN COc1ccccc1CNCc1c(OCc2ccccc2F)ccc2ccccc21 ZINC000013720507 558581604 /nfs/dbraw/zinc/58/16/04/558581604.db2.gz AAGPFLJEVVIXJO-UHFFFAOYSA-N 0 1 401.481 5.856 10 0 HKAEMN COc1ccccc1CNCc1c(OCc2ccc(F)cc2)ccc2ccccc21 ZINC000013720511 558581634 /nfs/dbraw/zinc/58/16/34/558581634.db2.gz OXRZOXQPCVPHPU-UHFFFAOYSA-N 0 1 401.481 5.856 10 0 HKAEMN COc1ccccc1CNCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1 ZINC000013720596 558581685 /nfs/dbraw/zinc/58/16/85/558581685.db2.gz UPEWXFXLKSPXDE-UHFFFAOYSA-N 0 1 415.892 5.365 10 0 HKAEMN COc1ccccc1CNCc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000013720599 558581705 /nfs/dbraw/zinc/58/17/05/558581705.db2.gz STIALLNSINLZCX-UHFFFAOYSA-N 0 1 415.892 5.365 10 0 HKAEMN COc1ccccc1CNCc1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000013720747 558581650 /nfs/dbraw/zinc/58/16/50/558581650.db2.gz ISVAQKXFMXYNOY-UHFFFAOYSA-N 0 1 411.929 5.534 10 0 HKAEMN COc1ccccc1CNCc1cc(Cl)c(OCc2ccccc2)c(Cl)c1 ZINC000013720787 558581846 /nfs/dbraw/zinc/58/18/46/558581846.db2.gz AZRFRZUJAPXDLL-UHFFFAOYSA-N 0 1 402.321 5.871 10 0 HKAEMN COc1ccccc1CNCc1ccc(OCc2ccccc2)c(Br)c1 ZINC000013720826 558581923 /nfs/dbraw/zinc/58/19/23/558581923.db2.gz UPOCHQRDVFTGRD-UHFFFAOYSA-N 0 1 412.327 5.327 10 0 HKAEMN CCOc1cccc(CNCc2ccc(OC)cc2)c1OCc1ccccc1Cl ZINC000013729828 558586095 /nfs/dbraw/zinc/58/60/95/558586095.db2.gz BSPSVOVUEWLYLP-UHFFFAOYSA-N 0 1 411.929 5.616 10 0 HKAEMN CCOc1cccc(CNCc2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000013730061 558586041 /nfs/dbraw/zinc/58/60/41/558586041.db2.gz YUAPEZNEMLVRLF-UHFFFAOYSA-N 0 1 416.348 6.261 10 0 HKAEMN CCOc1cccc(CNCc2ccncc2)c1OCc1ccc(Cl)cc1Cl ZINC000013730161 558586340 /nfs/dbraw/zinc/58/63/40/558586340.db2.gz XYHZULXUFHMQDX-UHFFFAOYSA-N 0 1 417.336 5.656 10 0 HKAEMN CCOc1cccc(CNCc2ccc(OC)cc2)c1OCc1ccc(Cl)cc1 ZINC000013730246 558586320 /nfs/dbraw/zinc/58/63/20/558586320.db2.gz IEPUOPJDLRUAMJ-UHFFFAOYSA-N 0 1 411.929 5.616 10 0 HKAEMN Brc1ccc(-c2ccc(CNCc3ccncc3)o2)c(Br)c1 ZINC000013730778 558586473 /nfs/dbraw/zinc/58/64/73/558586473.db2.gz SVIYODSDOWRUPO-UHFFFAOYSA-N 0 1 422.120 5.156 10 0 HKAEMN CCOc1cccc(CNCc2cccnc2)c1OCc1ccc(Cl)cc1Cl ZINC000013731749 558586829 /nfs/dbraw/zinc/58/68/29/558586829.db2.gz HXHHTONUFSGOLE-UHFFFAOYSA-N 0 1 417.336 5.656 10 0 HKAEMN CC(C)=CCc1c(O)cc2occ(-c3ccc4c(c3)C=CC(C)(C)O4)c(O)c-2c1=O ZINC000014558326 291286311 /nfs/dbraw/zinc/28/63/11/291286311.db2.gz CUDNUXBRPAPDBJ-UHFFFAOYSA-N 0 1 404.462 5.564 10 0 biogenic,in-vitro HKAEMN CC(C)=CCc1cc(-c2coc3cc(O)cc(=O)c-3c2O)cc(CC=C(C)C)c1O ZINC000014780923 291287122 /nfs/dbraw/zinc/28/71/22/291287122.db2.gz BGFLPCCZHOCCKB-UHFFFAOYSA-N 0 1 406.478 5.594 10 0 biogenic HKAEMN CC(C)=CCc1cc(-c2coc3cc(O)c(CC=C(C)C)c(=O)c-3c2O)ccc1O ZINC000014780926 291287075 /nfs/dbraw/zinc/28/70/75/291287075.db2.gz HTAZIHDXIUPDQP-UHFFFAOYSA-N 0 1 406.478 5.594 10 0 biogenic,in-vitro HKAEMN CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)cc(=O)c-3c2O)ccc1O ZINC000014780940 291287098 /nfs/dbraw/zinc/28/70/98/291287098.db2.gz FXJPTJQFJYNFKC-UHFFFAOYSA-N 0 1 406.478 5.594 10 0 biogenic,in-vitro HKAEMN COc1ccc(-c2nc(CN3CCC(Cc4ccccc4)CC3)c(C)o2)c(OC)c1 ZINC000014971315 558687661 /nfs/dbraw/zinc/68/76/61/558687661.db2.gz MLVHZIMKHRLFPS-UHFFFAOYSA-N 0 1 406.526 5.122 10 0 HKAEMN Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(Cc3nc4ccccc4s3)C2)n1 ZINC000015070909 568749160 /nfs/dbraw/zinc/74/91/60/568749160.db2.gz KPKYVYUFPBJBIP-GOSISDBHSA-N 0 1 418.541 5.580 10 0 HKAEMN Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3nc4ccccc4s3)C2)n1 ZINC000015070911 568749207 /nfs/dbraw/zinc/74/92/07/568749207.db2.gz KPKYVYUFPBJBIP-SFHVURJKSA-N 0 1 418.541 5.580 10 0 HKAEMN Cc1ccc(COc2ccc3ccccc3c2CNCc2ccccc2Cl)cc1 ZINC000020874171 558418640 /nfs/dbraw/zinc/41/86/40/558418640.db2.gz ZJISZXYOJLVPKO-UHFFFAOYSA-N 0 1 401.937 6.670 10 0 HKAEMN Cc1ccc(COc2ccc3ccccc3c2CNCc2ccc3c(c2)OCO3)cc1 ZINC000020874201 558418669 /nfs/dbraw/zinc/41/86/69/558418669.db2.gz SPYYKEXWNDOPFN-UHFFFAOYSA-N 0 1 411.501 5.746 10 0 HKAEMN Cc1ccc(COc2ccc(Br)cc2CN[C@H](C)c2ccccc2)cc1 ZINC000020874554 558418663 /nfs/dbraw/zinc/41/86/63/558418663.db2.gz DSFJPOOMQRDPPS-GOSISDBHSA-N 0 1 410.355 6.187 10 0 HKAEMN Cc1ccc(COc2ccc(Br)cc2CN[C@@H](C)c2ccccc2)cc1 ZINC000020874556 558418582 /nfs/dbraw/zinc/41/85/82/558418582.db2.gz DSFJPOOMQRDPPS-SFHVURJKSA-N 0 1 410.355 6.187 10 0 HKAEMN Cc1ccc(COc2ccc(Br)cc2CNCc2cccs2)cc1 ZINC000020874573 558418613 /nfs/dbraw/zinc/41/86/13/558418613.db2.gz IEJYYJWBICPWRJ-UHFFFAOYSA-N 0 1 402.357 5.688 10 0 HKAEMN Cc1ccc(COc2ccc(Br)cc2CNCc2ccc(F)cc2)cc1 ZINC000020874616 558418601 /nfs/dbraw/zinc/41/86/01/558418601.db2.gz BTJWSXPUXUXLPO-UHFFFAOYSA-N 0 1 414.318 5.765 10 0 HKAEMN Cc1ccc(CNCc2cc(Br)ccc2OCc2ccc(C)cc2)cc1 ZINC000020874659 558418650 /nfs/dbraw/zinc/41/86/50/558418650.db2.gz CFJOKTAYZMTSHY-UHFFFAOYSA-N 0 1 410.355 5.935 10 0 HKAEMN CCOc1cc(CNCc2ccc(F)cc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874884 558418917 /nfs/dbraw/zinc/41/89/17/558418917.db2.gz XYXMGKHASFOWJP-UHFFFAOYSA-N 0 1 413.920 6.055 10 0 HKAEMN COc1cc(CNCc2ccccc2Cl)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874960 558418899 /nfs/dbraw/zinc/41/88/99/558418899.db2.gz JPXDDFSFRJOEEY-UHFFFAOYSA-N 0 1 416.348 6.179 10 0 HKAEMN COc1ccc(CNCc2ccc(-c3ccc(Br)cc3Cl)o2)cc1 ZINC000020875719 558419042 /nfs/dbraw/zinc/41/90/42/558419042.db2.gz GTFIWLBTTVGKIQ-UHFFFAOYSA-N 0 1 406.707 5.661 10 0 HKAEMN Cc1cc(-c2ccc(CNCc3ccc4c(c3)OCO4)o2)ccc1Br ZINC000020875793 558419154 /nfs/dbraw/zinc/41/91/54/558419154.db2.gz VWYAQNDMHDRSCM-UHFFFAOYSA-N 0 1 400.272 5.036 10 0 HKAEMN Cc1cc(Br)ccc1-c1ccc(CNCc2ccc3c(c2)OCO3)o1 ZINC000020875925 558419162 /nfs/dbraw/zinc/41/91/62/558419162.db2.gz AIPAEMQVRSCAJP-UHFFFAOYSA-N 0 1 400.272 5.036 10 0 HKAEMN COc1cccc(CNCc2ccc(F)cc2)c1OCc1ccc(F)cc1Cl ZINC000020876245 558419280 /nfs/dbraw/zinc/41/92/80/558419280.db2.gz DVIZPPQADBIJFX-UHFFFAOYSA-N 0 1 403.856 5.496 10 0 HKAEMN COc1ccc(CNCc2cccc(OC)c2OCc2ccc(F)cc2Cl)cc1 ZINC000020876290 558419293 /nfs/dbraw/zinc/41/92/93/558419293.db2.gz RPWCCRBNDYOLHR-UHFFFAOYSA-N 0 1 415.892 5.365 10 0 HKAEMN Clc1ccc(COc2ccc(CNCc3ccncc3)cc2Br)cc1 ZINC000020876489 558419419 /nfs/dbraw/zinc/41/94/19/558419419.db2.gz HTAQEWUHALDFDS-UHFFFAOYSA-N 0 1 417.734 5.366 10 0 HKAEMN Clc1ccc(COc2ccc(CNCc3ccccn3)cc2Br)cc1 ZINC000020876495 558419301 /nfs/dbraw/zinc/41/93/01/558419301.db2.gz RMODYMKBYQTUCQ-UHFFFAOYSA-N 0 1 417.734 5.366 10 0 HKAEMN Clc1ccc(COc2ccc(CNCc3ccco3)cc2Br)cc1 ZINC000020876535 558419359 /nfs/dbraw/zinc/41/93/59/558419359.db2.gz MZILNVMVAQLWRY-UHFFFAOYSA-N 0 1 406.707 5.564 10 0 HKAEMN CCCOc1c(Br)cc(Br)cc1CNCc1ccccc1 ZINC000020929554 558423956 /nfs/dbraw/zinc/42/39/56/558423956.db2.gz SRFXHLKSPALFEQ-UHFFFAOYSA-N 0 1 413.153 5.290 10 0 HKAEMN CCCOc1c(Br)cc(CNCc2ccccc2Cl)cc1OCC ZINC000020932319 558424102 /nfs/dbraw/zinc/42/41/02/558424102.db2.gz TZPBHRGJUSBJHE-UHFFFAOYSA-N 0 1 412.755 5.580 10 0 HKAEMN COc1cccc(-c2cc(-c3ccc(C(=O)NCc4ccccc4Cl)cc3)[nH]n2)c1 ZINC000023441424 559174924 /nfs/dbraw/zinc/17/49/24/559174924.db2.gz QLRBCFBMBDDZFA-UHFFFAOYSA-N 0 1 417.896 5.336 10 0 HKAEMN O=C(COc1ccc(Cl)cc1)Nc1c(C2CC2)n[nH]c1-c1ccc(Cl)cc1 ZINC000034794341 557470785 /nfs/dbraw/zinc/47/07/85/557470785.db2.gz QWBXLBFXBHPARB-UHFFFAOYSA-N 0 1 402.281 5.278 10 0 HKAEMN COc1ccccc1C(=O)Nc1c(C2CC2)n[nH]c1-c1ccc(C(F)(F)F)cc1 ZINC000034795563 557471333 /nfs/dbraw/zinc/47/13/33/557471333.db2.gz ADYFEWHUSUQFRN-UHFFFAOYSA-N 0 1 401.388 5.234 10 0 HKAEMN COc1cccc(CC(=O)Nc2c(C3CC3)n[nH]c2-c2ccc(C(C)(C)C)cc2)c1 ZINC000034795844 557471548 /nfs/dbraw/zinc/47/15/48/557471548.db2.gz XQYQRMZVQGPETE-UHFFFAOYSA-N 0 1 403.526 5.441 10 0 HKAEMN O=C(Nc1c(C2CCOCC2)n[nH]c1-c1ccccc1)c1ccc(C(F)(F)F)cc1 ZINC000034796891 557472047 /nfs/dbraw/zinc/47/20/47/557472047.db2.gz DWXBCSAWBQNSIJ-UHFFFAOYSA-N 0 1 415.415 5.242 10 0 HKAEMN CC(C)c1ccc([C@@H]2c3cccn3CCCN2Cc2ccc3c(c2)OCCO3)cc1 ZINC000036348009 569144474 /nfs/dbraw/zinc/14/44/74/569144474.db2.gz QODSLKVZZFLFCI-AREMUKBSSA-N 0 1 402.538 5.378 10 0 HKAEMN CC(C)c1ccc([C@H]2c3cccn3CCCN2Cc2ccc3c(c2)OCCO3)cc1 ZINC000036348010 569144515 /nfs/dbraw/zinc/14/45/15/569144515.db2.gz QODSLKVZZFLFCI-SANMLTNESA-N 0 1 402.538 5.378 10 0 HKAEMN Cc1ccc(-c2c(Br)c(Br)c(O)c3cc(C)ccc32)cc1 ZINC000048545072 569358579 /nfs/dbraw/zinc/35/85/79/569358579.db2.gz KKHIEBHWYJFETA-UHFFFAOYSA-N 0 1 406.117 6.354 10 0 HKAEMN Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc4ccccc4cc3o2)cc1 ZINC000048546795 569358711 /nfs/dbraw/zinc/35/87/11/569358711.db2.gz UPYLFXYYMYXCQP-UHFFFAOYSA-N 0 1 414.486 5.757 10 0 HKAEMN COc1ccc(-c2nc3cc(C)ccc3cc2CN[C@@H](C)c2nc3ccccc3[nH]2)cc1 ZINC000053523951 569031337 /nfs/dbraw/zinc/03/13/37/569031337.db2.gz CDCMQHLUBOSQIL-SFHVURJKSA-N 0 1 422.532 5.946 10 0 HKAEMN COc1ccc(-c2nc3cc(C)ccc3cc2CN[C@H](C)c2nc3ccccc3[nH]2)cc1 ZINC000053523955 569031358 /nfs/dbraw/zinc/03/13/58/569031358.db2.gz CDCMQHLUBOSQIL-GOSISDBHSA-N 0 1 422.532 5.946 10 0 HKAEMN C[C@H](NCc1cc2ccc(Cl)cc2nc1-c1ccsc1)c1nc2ccccc2[nH]1 ZINC000053524035 569031324 /nfs/dbraw/zinc/03/13/24/569031324.db2.gz USYZLMWWMJNNKN-AWEZNQCLSA-N 0 1 418.953 6.344 10 0 HKAEMN C[C@@H](NCc1cc2ccc(Cl)cc2nc1-c1ccsc1)c1nc2ccccc2[nH]1 ZINC000053524036 569031348 /nfs/dbraw/zinc/03/13/48/569031348.db2.gz USYZLMWWMJNNKN-CQSZACIVSA-N 0 1 418.953 6.344 10 0 HKAEMN S=C(Nc1ccc(Br)cc1)[C@H]1CCc2nc[nH]c2[C@H]1c1ccccc1 ZINC000070503683 558892489 /nfs/dbraw/zinc/89/24/89/558892489.db2.gz WNPBBSDMAMIORG-WMZOPIPTSA-N 0 1 412.356 5.306 10 0 HKAEMN S=C(Nc1ccc(Br)cc1)[C@H]1CCc2nc[nH]c2[C@@H]1c1ccccc1 ZINC000070503684 558892451 /nfs/dbraw/zinc/89/24/51/558892451.db2.gz WNPBBSDMAMIORG-FUHWJXTLSA-N 0 1 412.356 5.306 10 0 HKAEMN S=C(Nc1ccc(Br)cc1)[C@@H]1CCc2nc[nH]c2[C@H]1c1ccccc1 ZINC000070503685 558892379 /nfs/dbraw/zinc/89/23/79/558892379.db2.gz WNPBBSDMAMIORG-AEFFLSMTSA-N 0 1 412.356 5.306 10 0 HKAEMN S=C(Nc1ccc(Br)cc1)[C@@H]1CCc2nc[nH]c2[C@@H]1c1ccccc1 ZINC000070503686 558892538 /nfs/dbraw/zinc/89/25/38/558892538.db2.gz WNPBBSDMAMIORG-SJLPKXTDSA-N 0 1 412.356 5.306 10 0 HKAEMN [NH3+][C@H](CCCCCCCCCC(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095944492 559089375 /nfs/dbraw/zinc/08/93/75/559089375.db2.gz BMTWHPRKIVHWBW-XMMPIXPASA-N 0 1 423.553 5.265 10 0 HKAEMN [NH3+][C@@H](CCCCCCCCCC(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095944493 559089343 /nfs/dbraw/zinc/08/93/43/559089343.db2.gz BMTWHPRKIVHWBW-DEOSSOPVSA-N 0 1 423.553 5.265 10 0 HKAEMN Cc1cccc(C2=NN(c3ccccc3)C(=O)C2c2ccccc2NC(=O)C(C)C)c1 ZINC000103240192 560840490 /nfs/dbraw/zinc/84/04/90/560840490.db2.gz MXGALCXIKRCLKK-UHFFFAOYSA-N 0 1 411.505 5.815 10 0 HKAEMN O=C1c2ccc(Br)c3cccc(c32)C([O-])=C1c1ccc2ccccc2n1 ZINC000103560069 559156279 /nfs/dbraw/zinc/15/62/79/559156279.db2.gz JWOBQCWNPQCVIA-HXUWFJFHSA-N 0 1 402.247 5.313 10 0 HKAEMN O=C1c2ccc(Br)c3cccc(c32)C([O-])=C1c1ccc2ccccc2n1 ZINC000103560080 559156293 /nfs/dbraw/zinc/15/62/93/559156293.db2.gz JWOBQCWNPQCVIA-FQEVSTJZSA-N 0 1 402.247 5.313 10 0 HKAEMN Fc1cc(F)cc(CSc2ccccc2NC(=S)N[C@@H]2C[C@H]3C=C[C@@H]2C3)c1 ZINC000215708304 568461545 /nfs/dbraw/zinc/46/15/45/568461545.db2.gz UTFDCYODCBYZRQ-ZBQZNYHESA-N 0 1 402.535 5.508 10 0 HKAEMN Fc1cc(F)cc(CSc2ccccc2NC(=S)N[C@H]2C[C@H]3C=C[C@@H]2C3)c1 ZINC000215708351 568461555 /nfs/dbraw/zinc/46/15/55/568461555.db2.gz UTFDCYODCBYZRQ-OHNRDTAOSA-N 0 1 402.535 5.508 10 0 HKAEMN