smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1C[NH+]=C(Nc2ccc(F)c(Cl)c2)S1 ZINC000000134992 177279131 /nfs/dbraw/zinc/27/91/31/177279131.db2.gz XKGMIEHXKWRLDW-LURJTMIESA-N 1 2 244.722 3.192 50 30 BGEALO C[C@@H]1C[NH+]=C(Nc2ccc(F)c(Cl)c2)S1 ZINC000000134993 176323432 /nfs/dbraw/zinc/32/34/32/176323432.db2.gz XKGMIEHXKWRLDW-ZCFIWIBFSA-N 1 2 244.722 3.192 50 30 BGEALO Cc1ccccc1NC1=[NH+]CC(C)(C)S1 ZINC000000135027 179244152 /nfs/dbraw/zinc/24/41/52/179244152.db2.gz JTQRHHYZHKNFEP-UHFFFAOYSA-N 1 2 220.341 3.098 50 30 BGEALO Cc1ccc2[nH+]c(-c3ccc(C#N)cc3)cn2c1 ZINC000000154244 188272577 /nfs/dbraw/zinc/27/25/77/188272577.db2.gz URUGTBXSBNZLKJ-UHFFFAOYSA-N 1 2 233.274 3.181 50 30 BGEALO Cc1ccc2[nH+]c(-c3cccc(C#N)c3)cn2c1 ZINC000000154719 188099188 /nfs/dbraw/zinc/09/91/88/188099188.db2.gz KFGIQSXFBQJYFL-UHFFFAOYSA-N 1 2 233.274 3.181 50 30 BGEALO C=CCn1c[nH+]c2cccc3cccc1c32 ZINC000000186910 191942876 /nfs/dbraw/zinc/94/28/76/191942876.db2.gz NHMWNTMJLVNEEJ-UHFFFAOYSA-N 1 2 208.264 3.376 50 30 BGEALO Cc1ccc(/C=[NH+]/C[C@H](O)c2ccccc2)cc1 ZINC000000244662 178357868 /nfs/dbraw/zinc/35/78/68/178357868.db2.gz VALXARUKZDDWTJ-KTZOAPACSA-N 1 2 239.318 3.148 50 30 BGEALO Cc1ccc(/C=[NH+]/C[C@@H](O)c2ccccc2)cc1 ZINC000000244665 178358232 /nfs/dbraw/zinc/35/82/32/178358232.db2.gz VALXARUKZDDWTJ-PCJMVEANSA-N 1 2 239.318 3.148 50 30 BGEALO CCc1ccc2[nH+]c(-c3ccc(C#N)cc3)cn2c1 ZINC000000337793 385897577 /nfs/dbraw/zinc/89/75/77/385897577.db2.gz GOTRKNHSCNMBNR-UHFFFAOYSA-N 1 2 247.301 3.435 50 30 BGEALO C=CCn1c2ccccc2[nH+]c1C(C)C ZINC000000351175 355895341 /nfs/dbraw/zinc/89/53/41/355895341.db2.gz PAHIHSOPHLVJJC-UHFFFAOYSA-N 1 2 200.285 3.346 50 30 BGEALO Cc1c(-c2ccc(C#N)cc2)[nH+]c2ccccn12 ZINC000000387476 369385063 /nfs/dbraw/zinc/38/50/63/369385063.db2.gz OSLDAOQINAYMGR-UHFFFAOYSA-N 1 2 233.274 3.181 50 30 BGEALO C=CCn1c2ccccc2[nH+]c1CCC ZINC000000441141 346418534 /nfs/dbraw/zinc/41/85/34/346418534.db2.gz WUMYCICEVBSRRV-UHFFFAOYSA-N 1 2 200.285 3.175 50 30 BGEALO C=CCn1c2ccccc2[nH+]c1CC(C)C ZINC000000452527 383869515 /nfs/dbraw/zinc/86/95/15/383869515.db2.gz ZBGSTKSESNBZKH-UHFFFAOYSA-N 1 2 214.312 3.421 50 30 BGEALO c1ccc2c(c1)cccc2NC1=[NH+]CCS1 ZINC000000528680 183437326 /nfs/dbraw/zinc/43/73/26/183437326.db2.gz OPHJVMLHMZPRDG-UHFFFAOYSA-N 1 2 228.320 3.164 50 30 BGEALO C=C(C)Cn1c[nH+]c2cc(C)c(C)cc21 ZINC000000572546 188224899 /nfs/dbraw/zinc/22/48/99/188224899.db2.gz OCRQINWSZZITFH-UHFFFAOYSA-N 1 2 200.285 3.229 50 30 BGEALO C=C(C)Cn1c(CC)[nH+]c2ccccc21 ZINC000000572585 355897432 /nfs/dbraw/zinc/89/74/32/355897432.db2.gz LULRCJSRUYLFTG-UHFFFAOYSA-N 1 2 200.285 3.175 50 30 BGEALO CC1(C)C[NH+]=C(Nc2ccc(F)c(F)c2)S1 ZINC000001649987 357055195 /nfs/dbraw/zinc/05/51/95/357055195.db2.gz WFWZNZTXYSVADS-UHFFFAOYSA-N 1 2 242.294 3.067 50 30 BGEALO C=CCOc1cc(C)[nH+]c2c(C)cccc12 ZINC000002067036 398218798 /nfs/dbraw/zinc/21/87/98/398218798.db2.gz CFIWPHOHVIVPHA-UHFFFAOYSA-N 1 2 213.280 3.416 50 30 BGEALO Oc1ccccc1/C=[NH+]/CCc1ccccc1 ZINC000002143536 183300477 /nfs/dbraw/zinc/30/04/77/183300477.db2.gz HORAMVMANLMBSW-FOWTUZBSSA-N 1 2 225.291 3.054 50 30 BGEALO Clc1cccc(Cl)c1NC1=[NH+]CCC1 ZINC000003066900 342800302 /nfs/dbraw/zinc/80/03/02/342800302.db2.gz ZBALZMHKFBREEV-UHFFFAOYSA-N 1 2 229.110 3.407 50 30 BGEALO Fc1ccc(F)c(NC2=[NH+]CCCCC2)c1 ZINC000003252100 371931959 /nfs/dbraw/zinc/93/19/59/371931959.db2.gz CYYMJRIPPDUOCY-UHFFFAOYSA-N 1 2 224.254 3.158 50 30 BGEALO Cc1ccc(NC2=[NH+]CCCS2)cc1Cl ZINC000003268217 178359404 /nfs/dbraw/zinc/35/94/04/178359404.db2.gz NGTRUJXCTVJOGS-UHFFFAOYSA-N 1 2 240.759 3.362 50 30 BGEALO C[C@H]1C[NH+]=C(Nc2ccc(Cl)cc2)S1 ZINC000003426670 177279320 /nfs/dbraw/zinc/27/93/20/177279320.db2.gz WBCHBCZAMXRRNH-ZETCQYMHSA-N 1 2 226.732 3.052 50 30 BGEALO C[C@@H]1C[NH+]=C(Nc2ccc(Cl)cc2)S1 ZINC000003426676 176322923 /nfs/dbraw/zinc/32/29/23/176322923.db2.gz WBCHBCZAMXRRNH-SSDOTTSWSA-N 1 2 226.732 3.052 50 30 BGEALO Cc1cccc(NC2=[NH+]C[C@H](C)S2)c1C ZINC000004047801 179003308 /nfs/dbraw/zinc/00/33/08/179003308.db2.gz AUCPOONERZTNGB-VIFPVBQESA-N 1 2 220.341 3.016 50 30 BGEALO Cc1cccc(NC2=[NH+]C[C@@H](C)S2)c1C ZINC000004047802 179003211 /nfs/dbraw/zinc/00/32/11/179003211.db2.gz AUCPOONERZTNGB-SECBINFHSA-N 1 2 220.341 3.016 50 30 BGEALO C[NH+]=C(Nc1cccnc1)c1ccc(Cl)cc1 ZINC000004050584 372125464 /nfs/dbraw/zinc/12/54/64/372125464.db2.gz UDQYWMJMMAXOHE-UHFFFAOYSA-N 1 2 245.713 3.224 50 30 BGEALO CC(C)[NH+]=C(Nc1cccnc1)c1ccccc1 ZINC000004051205 386698008 /nfs/dbraw/zinc/69/80/08/386698008.db2.gz NFYMAGGQVBTMMK-UHFFFAOYSA-N 1 2 239.322 3.349 50 30 BGEALO CC(C)[NH+]=C(Nc1ccccc1)c1cccnc1 ZINC000004052279 187927428 /nfs/dbraw/zinc/92/74/28/187927428.db2.gz OWNVDQMMAGVGIL-UHFFFAOYSA-N 1 2 239.322 3.349 50 30 BGEALO CN(C)/C=[NH+]/c1nc2ccc(Cl)cc2s1 ZINC000004300184 172352208 /nfs/dbraw/zinc/35/22/08/172352208.db2.gz ZTVMFYHMOWNPPG-WUXMJOGZSA-N 1 2 239.731 3.171 50 30 BGEALO CSC(=[NH2+])Nc1cc(Cl)ccc1Cl ZINC000004381687 397924754 /nfs/dbraw/zinc/92/47/54/397924754.db2.gz UAPVIXWXAQJTET-UHFFFAOYSA-N 1 2 235.139 3.303 50 30 BGEALO CSC(=[NH2+])Nc1cccc(Cl)c1Cl ZINC000004381822 397924741 /nfs/dbraw/zinc/92/47/41/397924741.db2.gz XCHFXGDOMTUPFZ-UHFFFAOYSA-N 1 2 235.139 3.303 50 30 BGEALO CS/C(=[NH+]\c1c(C)cccc1C)N(C)C ZINC000004382123 397924192 /nfs/dbraw/zinc/92/41/92/397924192.db2.gz ZZYPENLWVJIPOY-SEYXRHQNSA-N 1 2 222.357 3.216 50 30 BGEALO C[C@H](/[NH+]=C\c1ccccc1)[C@H](O)c1ccccc1 ZINC000004419463 342865469 /nfs/dbraw/zinc/86/54/69/342865469.db2.gz BPIOYIWIJBWGPW-GIRDLMQZSA-N 1 2 239.318 3.228 50 30 BGEALO C[C@H](/[NH+]=C/c1ccccc1)[C@@H](O)c1ccccc1 ZINC000004419464 342865414 /nfs/dbraw/zinc/86/54/14/342865414.db2.gz BPIOYIWIJBWGPW-YBZPPQFZSA-N 1 2 239.318 3.228 50 30 BGEALO Cc1cccc(NC=CC(=O)c2ccccc2)[nH+]1 ZINC000004663262 179121261 /nfs/dbraw/zinc/12/12/61/179121261.db2.gz JNLYASLIVXRAAS-ZHACJKMWSA-N 1 2 238.290 3.199 50 30 BGEALO C=C(C)Cn1c2ccccc2[nH+]c1C1CC1 ZINC000004810065 187363609 /nfs/dbraw/zinc/36/36/09/187363609.db2.gz QKUPNXSIWODKDA-UHFFFAOYSA-N 1 2 212.296 3.490 50 30 BGEALO Oc1ccc2ccccc2c1/C=[NH+]\C1CC1 ZINC000006507901 183283999 /nfs/dbraw/zinc/28/39/99/183283999.db2.gz IEEWDTKSKCDDGI-DHDCSXOGSA-N 1 2 211.264 3.127 50 30 BGEALO CCOc1ccc(O)c(/C=[NH+]/C2CCCC2)c1 ZINC000006649115 360543677 /nfs/dbraw/zinc/54/36/77/360543677.db2.gz MRMIQBDAASNPNH-XNTDXEJSSA-N 1 2 233.311 3.152 50 30 BGEALO C#CCn1c2ccccc2[nH+]c1CCCC ZINC000007542416 188225280 /nfs/dbraw/zinc/22/52/80/188225280.db2.gz RDDGZOBLQBSCTR-UHFFFAOYSA-N 1 2 212.296 3.012 50 30 BGEALO CCCC/[NH+]=C/c1cc2ccc(C)cc2[nH]c1=O ZINC000009190958 373561600 /nfs/dbraw/zinc/56/16/00/373561600.db2.gz BZUHANYPVADGFG-MHWRWJLKSA-N 1 2 242.322 3.056 50 30 BGEALO CCCC[NH+]=Cc1cc2cccc(C)c2[nH]c1=O ZINC000009424012 374126534 /nfs/dbraw/zinc/12/65/34/374126534.db2.gz MLEHGVKNEYRSDW-MHWRWJLKSA-N 1 2 242.322 3.468 50 30 BGEALO CCCC[NH+]=Cc1cc2ccccc2[nH]c1=O ZINC000009452119 374133316 /nfs/dbraw/zinc/13/33/16/374133316.db2.gz WNDSUVYNUBXLJK-XNTDXEJSSA-N 1 2 228.295 3.159 50 30 BGEALO CCC[NH+]=Cc1cc2cccc(C)c2[nH]c1=O ZINC000009470341 374138312 /nfs/dbraw/zinc/13/83/12/374138312.db2.gz GUTRAOJPTBYFEI-OQLLNIDSSA-N 1 2 228.295 3.078 50 30 BGEALO Cc1[nH+]c2ccccc2n1-c1ccc(C#N)cc1 ZINC000012354516 180101155 /nfs/dbraw/zinc/10/11/55/180101155.db2.gz ZXRGQOWZKLFSQY-UHFFFAOYSA-N 1 2 233.274 3.206 50 30 BGEALO N#Cc1ccc(-n2cc[nH+]c2-c2ccccc2)cc1 ZINC000012399119 187250883 /nfs/dbraw/zinc/25/08/83/187250883.db2.gz VVGYFSQRFXANDR-UHFFFAOYSA-N 1 2 245.285 3.411 50 30 BGEALO CC1=Nc2ccccc2C1=[NH+]Nc1cccnc1 ZINC000012410117 168137837 /nfs/dbraw/zinc/13/78/37/168137837.db2.gz KGBPGBJVEKETGZ-NBVRZTHBSA-N 1 2 236.278 3.004 50 30 BGEALO CCCC/[NH+]=C/c1cc2cc(C)ccc2[nH]c1=O ZINC000013750504 342871487 /nfs/dbraw/zinc/87/14/87/342871487.db2.gz DAPLKORZWILGLI-MHWRWJLKSA-N 1 2 242.322 3.056 50 30 BGEALO Cn1c(/C=[NH+]/C2CCCCC2)nc2ccccc21 ZINC000013757106 342871647 /nfs/dbraw/zinc/87/16/47/342871647.db2.gz WOIUIWGBSPSAGF-LFIBNONCSA-N 1 2 241.338 3.325 50 30 BGEALO Clc1ccc(NC2=[NH+]CCS2)cc1Cl ZINC000013835959 342872684 /nfs/dbraw/zinc/87/26/84/342872684.db2.gz SMRWBMCOWKRBSO-UHFFFAOYSA-N 1 2 247.150 3.317 50 30 BGEALO Clc1cc(Cl)cc(NC2=[NH+]CCS2)c1 ZINC000013858488 342873177 /nfs/dbraw/zinc/87/31/77/342873177.db2.gz HXENQTNLXPSEFJ-UHFFFAOYSA-N 1 2 247.150 3.317 50 30 BGEALO C=CCn1c(C)[nH+]c2cc(C)c(C)cc21 ZINC000015831918 262713105 /nfs/dbraw/zinc/71/31/05/262713105.db2.gz CRHSRGSRWHMNJF-UHFFFAOYSA-N 1 2 200.285 3.148 50 30 BGEALO C/[NH+]=C1\CC(SC)=C1c1ccc(OC)cc1 ZINC000016137349 188106217 /nfs/dbraw/zinc/10/62/17/188106217.db2.gz PFLLDHYGKLCSGO-SDNWHVSQSA-N 1 2 233.336 3.244 50 30 BGEALO Cc1cc(C)cc(NC2=[NH+]CCCS2)c1 ZINC000017744482 388590186 /nfs/dbraw/zinc/59/01/86/388590186.db2.gz PJPNWCRUSAIFLW-UHFFFAOYSA-N 1 2 220.341 3.017 50 30 BGEALO C[NH+](C)c1ccc(NC=C2CCCCC2=O)cc1 ZINC000017952446 342929975 /nfs/dbraw/zinc/92/99/75/342929975.db2.gz HZVVPQZTJZONMH-QXMHVHEDSA-N 1 2 244.338 3.192 50 30 BGEALO CN1CCCCC/C1=[NH+]\c1ccccc1C#N ZINC000017968939 187251794 /nfs/dbraw/zinc/25/17/94/187251794.db2.gz APTHVXCDQVVXLT-JQIJEIRASA-N 1 2 227.311 3.094 50 30 BGEALO COc1cc(/C=[NH+]/Cc2ccccc2)ccc1O ZINC000018169819 342933001 /nfs/dbraw/zinc/93/30/01/342933001.db2.gz XZTDMZANGPZBKV-LFIBNONCSA-N 1 2 241.290 3.020 50 30 BGEALO C[NH+](C)c1ccc(NC=CC(=O)C(C)(C)C)cc1 ZINC000018286668 342936265 /nfs/dbraw/zinc/93/62/65/342936265.db2.gz VLSZBFXLXHWWLO-ZHACJKMWSA-N 1 2 246.354 3.293 50 30 BGEALO Cc1[nH+]c2ccccc2n1Cc1ccccc1C#N ZINC000019426608 180104161 /nfs/dbraw/zinc/10/41/61/180104161.db2.gz MLNUTRHPOOLBJQ-UHFFFAOYSA-N 1 2 247.301 3.265 50 30 BGEALO C#CCn1c2ccccc2[nH+]c1CCCCC ZINC000021782577 398317984 /nfs/dbraw/zinc/31/79/84/398317984.db2.gz QNZILQAHGHCURT-UHFFFAOYSA-N 1 2 226.323 3.402 50 30 BGEALO N#C[C@H](c1ccccc1)[NH+]1CCCCCC1 ZINC000034924992 526511084 /nfs/dbraw/zinc/51/10/84/526511084.db2.gz MDTVIWLDOORMEX-CQSZACIVSA-N 1 2 214.312 3.127 50 30 BGEALO N#C[C@@H](c1ccccc1)[NH+]1CCCCCC1 ZINC000034924993 526497586 /nfs/dbraw/zinc/49/75/86/526497586.db2.gz MDTVIWLDOORMEX-AWEZNQCLSA-N 1 2 214.312 3.127 50 30 BGEALO CS/C(=[NH+]\c1ccc(Cl)cc1)N(C)C ZINC000038139107 384075828 /nfs/dbraw/zinc/07/58/28/384075828.db2.gz OWYIYYHCFABRSL-BENRWUELSA-N 1 2 228.748 3.252 50 30 BGEALO C=CCn1c[nH+]c2ccc3c4c(ccc1c42)CC3 ZINC000039931674 373063227 /nfs/dbraw/zinc/06/32/27/373063227.db2.gz ONOAWQJBIYOCEX-UHFFFAOYSA-N 1 2 234.302 3.474 50 30 BGEALO Cc1ccc2c(c1)CCC[N@@H+]2CCCCC#N ZINC000042224818 132350991 /nfs/dbraw/zinc/35/09/91/132350991.db2.gz PMWCIPMHUNPKTJ-UHFFFAOYSA-N 1 2 228.339 3.442 50 30 BGEALO Cc1ccc2c(c1)CCC[N@H+]2CCCCC#N ZINC000042224818 132350989 /nfs/dbraw/zinc/35/09/89/132350989.db2.gz PMWCIPMHUNPKTJ-UHFFFAOYSA-N 1 2 228.339 3.442 50 30 BGEALO C=CC[N@H+](Cc1cc(C)on1)Cc1ccccc1 ZINC000045796781 166347417 /nfs/dbraw/zinc/34/74/17/166347417.db2.gz CHVWZKHOAWTELK-UHFFFAOYSA-N 1 2 242.322 3.171 50 30 BGEALO C=CC[N@@H+](Cc1cc(C)on1)Cc1ccccc1 ZINC000045796781 166347416 /nfs/dbraw/zinc/34/74/16/166347416.db2.gz CHVWZKHOAWTELK-UHFFFAOYSA-N 1 2 242.322 3.171 50 30 BGEALO N#CC1([NH2+]C2CCCCC2)CCCCC1 ZINC000049841039 181030180 /nfs/dbraw/zinc/03/01/80/181030180.db2.gz OUAURGNVVSZCEB-UHFFFAOYSA-N 1 2 206.333 3.135 50 30 BGEALO C[NH+]=C(Nc1ccc(Cl)cc1)c1cccnc1 ZINC000050399903 384014214 /nfs/dbraw/zinc/01/42/14/384014214.db2.gz IXZSDHIWDBOYOX-UHFFFAOYSA-N 1 2 245.713 3.033 50 30 BGEALO CC1CCC(/[NH+]=C/c2ccccc2O)CC1 ZINC000051315033 168147911 /nfs/dbraw/zinc/14/79/11/168147911.db2.gz XSYXDYAKXJZNON-XNTDXEJSSA-N 1 2 217.312 3.390 50 30 BGEALO Cc1ccc(C/[NH+]=C/c2ccccc2O)cc1 ZINC000051315039 385735223 /nfs/dbraw/zinc/73/52/23/385735223.db2.gz DSZFNPOGONTMCN-LFIBNONCSA-N 1 2 225.291 3.320 50 30 BGEALO Fc1ccc(NC2=[NH+]CCCCC2)c(F)c1F ZINC000057286236 388355955 /nfs/dbraw/zinc/35/59/55/388355955.db2.gz FWAYWQQZXUIAKR-UHFFFAOYSA-N 1 2 242.244 3.298 50 30 BGEALO Cc1ccc(CC/[NH+]=C/c2ccccc2O)cc1 ZINC000057411819 388360083 /nfs/dbraw/zinc/36/00/83/388360083.db2.gz AYFWKEIGNXKADZ-SFQUDFHCSA-N 1 2 239.318 3.362 50 30 BGEALO Oc1ccccc1/C=[NH+]/CCc1cccs1 ZINC000057411829 183300776 /nfs/dbraw/zinc/30/07/76/183300776.db2.gz UHZFVQVLMWHSTM-GXDHUFHOSA-N 1 2 231.320 3.115 50 30 BGEALO Cc1ccccc1C/[NH+]=C/c1ccccc1O ZINC000057411843 179255714 /nfs/dbraw/zinc/25/57/14/179255714.db2.gz KEVDUQIGMWAAAN-LFIBNONCSA-N 1 2 225.291 3.320 50 30 BGEALO Cc1cccc(C/[NH+]=C/c2ccccc2O)c1 ZINC000057411852 179051244 /nfs/dbraw/zinc/05/12/44/179051244.db2.gz WUABZSLIFDPQOA-LFIBNONCSA-N 1 2 225.291 3.320 50 30 BGEALO C=C(Br)C[N@H+](C)Cc1ccccc1 ZINC000057753508 384964359 /nfs/dbraw/zinc/96/43/59/384964359.db2.gz SPHHUCGYUGGGPF-UHFFFAOYSA-N 1 2 240.144 3.027 50 30 BGEALO C=C(Br)C[N@@H+](C)Cc1ccccc1 ZINC000057753508 384964353 /nfs/dbraw/zinc/96/43/53/384964353.db2.gz SPHHUCGYUGGGPF-UHFFFAOYSA-N 1 2 240.144 3.027 50 30 BGEALO C=C(C)[C@@H]1CC=C(C[N@@H+](C)Cc2ncc[nH]2)CC1 ZINC000065404689 386643530 /nfs/dbraw/zinc/64/35/30/386643530.db2.gz XKCNNQFIBCZGQM-CQSZACIVSA-N 1 2 245.370 3.144 50 30 BGEALO C=C(C)[C@@H]1CC=C(C[N@H+](C)Cc2ncc[nH]2)CC1 ZINC000065404689 386643522 /nfs/dbraw/zinc/64/35/22/386643522.db2.gz XKCNNQFIBCZGQM-CQSZACIVSA-N 1 2 245.370 3.144 50 30 BGEALO C=CC[N@@H+](Cc1ccsc1)Cc1ccccn1 ZINC000067819021 383932371 /nfs/dbraw/zinc/93/23/71/383932371.db2.gz QMCRWFQOCPTFQY-UHFFFAOYSA-N 1 2 244.363 3.331 50 30 BGEALO C=CC[N@H+](Cc1ccsc1)Cc1ccccn1 ZINC000067819021 383932366 /nfs/dbraw/zinc/93/23/66/383932366.db2.gz QMCRWFQOCPTFQY-UHFFFAOYSA-N 1 2 244.363 3.331 50 30 BGEALO C=CCOc1ccc(Cl)cc1-c1[nH]cc[nH+]1 ZINC000067983566 384106423 /nfs/dbraw/zinc/10/64/23/384106423.db2.gz LUJJYAFUWPXTOI-UHFFFAOYSA-N 1 2 234.686 3.295 50 30 BGEALO N#Cc1ccccc1-c1[nH+]ccn1Cc1ccoc1 ZINC000071757029 181144162 /nfs/dbraw/zinc/14/41/62/181144162.db2.gz RVAGPCZPOMURCZ-UHFFFAOYSA-N 1 2 249.273 3.063 50 30 BGEALO C=CCn1cc[nH+]c1-c1ccccc1OCC ZINC000071760421 398159548 /nfs/dbraw/zinc/15/95/48/398159548.db2.gz IDCVGCYCVDMPSY-UHFFFAOYSA-N 1 2 228.295 3.135 50 30 BGEALO Cc1cccnc1/[NH+]=C/N(C)c1ccccc1 ZINC000071773864 179360142 /nfs/dbraw/zinc/36/01/42/179360142.db2.gz SPXCZXZOIRXZGE-LFIBNONCSA-N 1 2 225.295 3.186 50 30 BGEALO O=C(/C=C/c1[nH]cc[nH+]1)c1ccc2ccccc2c1 ZINC000071888696 342712478 /nfs/dbraw/zinc/71/24/78/342712478.db2.gz JLDWQSZHNGAPPF-BQYQJAHWSA-N 1 2 248.285 3.459 50 30 BGEALO N#CCC[N@@H+](Cc1ccco1)[C@H]1C=CCCC1 ZINC000078993193 181037661 /nfs/dbraw/zinc/03/76/61/181037661.db2.gz JHJUWBPYEIYWCC-ZDUSSCGKSA-N 1 2 230.311 3.104 50 30 BGEALO N#CCC[N@H+](Cc1ccco1)[C@H]1C=CCCC1 ZINC000078993193 181037659 /nfs/dbraw/zinc/03/76/59/181037659.db2.gz JHJUWBPYEIYWCC-ZDUSSCGKSA-N 1 2 230.311 3.104 50 30 BGEALO N#CCC[N@@H+](Cc1ccco1)[C@@H]1C=CCCC1 ZINC000078993197 181037652 /nfs/dbraw/zinc/03/76/52/181037652.db2.gz JHJUWBPYEIYWCC-CYBMUJFWSA-N 1 2 230.311 3.104 50 30 BGEALO N#CCC[N@H+](Cc1ccco1)[C@@H]1C=CCCC1 ZINC000078993197 181037651 /nfs/dbraw/zinc/03/76/51/181037651.db2.gz JHJUWBPYEIYWCC-CYBMUJFWSA-N 1 2 230.311 3.104 50 30 BGEALO N#CCC[N@H+](Cc1ccco1)CC1CCCC1 ZINC000081517469 181037591 /nfs/dbraw/zinc/03/75/91/181037591.db2.gz WXXIZDSMCFAIMA-UHFFFAOYSA-N 1 2 232.327 3.185 50 30 BGEALO N#CCC[N@@H+](Cc1ccco1)CC1CCCC1 ZINC000081517469 181037590 /nfs/dbraw/zinc/03/75/90/181037590.db2.gz WXXIZDSMCFAIMA-UHFFFAOYSA-N 1 2 232.327 3.185 50 30 BGEALO N#CCC[N@@H+]1CC=C(c2ccc(Cl)cc2)CC1 ZINC000083422942 386358675 /nfs/dbraw/zinc/35/86/75/386358675.db2.gz SOVJSKOSYARRSB-UHFFFAOYSA-N 1 2 246.741 3.343 50 30 BGEALO N#CCC[N@H+]1CC=C(c2ccc(Cl)cc2)CC1 ZINC000083422942 386358668 /nfs/dbraw/zinc/35/86/68/386358668.db2.gz SOVJSKOSYARRSB-UHFFFAOYSA-N 1 2 246.741 3.343 50 30 BGEALO N#CCC[NH+]1CCC(=Cc2ccccc2)CC1 ZINC000084525641 538534454 /nfs/dbraw/zinc/53/44/54/538534454.db2.gz YHXSHFMICNBZFU-UHFFFAOYSA-N 1 2 226.323 3.079 50 30 BGEALO C=C(Cl)C[N@@H+](CC)CCC(F)(F)F ZINC000095350468 388763015 /nfs/dbraw/zinc/76/30/15/388763015.db2.gz UUWMJTSVYFBODA-UHFFFAOYSA-N 1 2 215.646 3.013 50 30 BGEALO C=C(Cl)C[N@H+](CC)CCC(F)(F)F ZINC000095350468 388763011 /nfs/dbraw/zinc/76/30/11/388763011.db2.gz UUWMJTSVYFBODA-UHFFFAOYSA-N 1 2 215.646 3.013 50 30 BGEALO N#Cc1ccc(SCc2[nH]cc[nH+]2)c(Cl)c1 ZINC000095437145 538028792 /nfs/dbraw/zinc/02/87/92/538028792.db2.gz KPWJDXNNWLYASK-UHFFFAOYSA-N 1 2 249.726 3.227 50 30 BGEALO CC[NH+]=C(Nc1ccccc1)SCC ZINC000096026551 371379656 /nfs/dbraw/zinc/37/96/56/371379656.db2.gz PIVXGXQKKDCFHX-UHFFFAOYSA-N 1 2 208.330 3.037 50 30 BGEALO CCC[NH+]=C(Nc1ccccc1)SCC ZINC000096026552 371379444 /nfs/dbraw/zinc/37/94/44/371379444.db2.gz PQGNBLHWVZAPEQ-UHFFFAOYSA-N 1 2 222.357 3.427 50 30 BGEALO C(=N/CC/[NH+]=C/c1ccccc1)\c1ccccc1 ZINC000100004717 166229674 /nfs/dbraw/zinc/22/96/74/166229674.db2.gz QBAKBJNOARBSGP-HBKJEHTGSA-N 1 2 236.318 3.225 50 30 BGEALO C(=[NH+]/C1CCCCC1)\c1ccc2c(c1)OCO2 ZINC000100067615 166229642 /nfs/dbraw/zinc/22/96/42/166229642.db2.gz VLRUOGHIEVUWEB-OQLLNIDSSA-N 1 2 231.295 3.167 50 30 BGEALO C[C@H](/[NH+]=C\c1ccccc1)[C@@H](O)c1ccccc1 ZINC000100092827 398318284 /nfs/dbraw/zinc/31/82/84/398318284.db2.gz BPIOYIWIJBWGPW-ULMFOFDQSA-N 1 2 239.318 3.228 50 30 BGEALO Oc1cccc(/C=[NH+]/Cc2ccccc2)c1 ZINC000100345725 183287217 /nfs/dbraw/zinc/28/72/17/183287217.db2.gz DFEGWIDUPWZZFT-RVDMUPIBSA-N 1 2 211.264 3.011 50 30 BGEALO C(=[NH+]/CC/N=C\c1ccccc1)\c1ccccc1 ZINC000100468929 166230303 /nfs/dbraw/zinc/23/03/03/166230303.db2.gz QBAKBJNOARBSGP-SIJTWYJSSA-N 1 2 236.318 3.225 50 30 BGEALO C(=N/CC/[NH+]=C\c1ccccc1)\c1ccccc1 ZINC000100468929 166230301 /nfs/dbraw/zinc/23/03/01/166230301.db2.gz QBAKBJNOARBSGP-SIJTWYJSSA-N 1 2 236.318 3.225 50 30 BGEALO Oc1ccc2ccccc2c1/C=[NH+]/C1CC1 ZINC000102433258 590193837 /nfs/dbraw/zinc/19/38/37/590193837.db2.gz IEEWDTKSKCDDGI-OQLLNIDSSA-N 1 2 211.264 3.127 50 30 BGEALO C[C@H](/[NH+]=C/c1ccccc1)[C@H](O)c1ccccc1 ZINC000102433453 410837869 /nfs/dbraw/zinc/83/78/69/410837869.db2.gz BPIOYIWIJBWGPW-UMZIDCEZSA-N 1 2 239.318 3.228 50 30 BGEALO C/[NH+]=C1/CC(SC)=C1c1ccc(OC)cc1 ZINC000103990854 387475404 /nfs/dbraw/zinc/47/54/04/387475404.db2.gz PFLLDHYGKLCSGO-KAMYIIQDSA-N 1 2 233.336 3.244 50 30 BGEALO CCOc1ccc(O)c(/C=[NH+]\C2CCCC2)c1 ZINC000105497057 592695757 /nfs/dbraw/zinc/69/57/57/592695757.db2.gz MRMIQBDAASNPNH-GDNBJRDFSA-N 1 2 233.311 3.152 50 30 BGEALO Oc1ccccc1/C=[NH+]\CCc1ccccc1 ZINC000109362500 411150401 /nfs/dbraw/zinc/15/04/01/411150401.db2.gz HORAMVMANLMBSW-VBKFSLOCSA-N 1 2 225.291 3.054 50 30 BGEALO N#Cc1ccc(-c2cn3cc(F)ccc3[nH+]2)cc1 ZINC000118880425 181095639 /nfs/dbraw/zinc/09/56/39/181095639.db2.gz PHXIIAANTPHDQO-UHFFFAOYSA-N 1 2 237.237 3.012 50 30 BGEALO CSC(=[NH2+])Nc1ccc(Cl)cc1Cl ZINC000196383664 644413426 /nfs/dbraw/zinc/41/34/26/644413426.db2.gz SUDVSUVETKVIPR-UHFFFAOYSA-N 1 2 235.139 3.303 50 30 BGEALO C=C[C@@H]1CCCCN1c1cc[nH+]c(C(C)C)n1 ZINC000225605559 384878325 /nfs/dbraw/zinc/87/83/25/384878325.db2.gz IYTBTUXCTJTCEH-GFCCVEGCSA-N 1 2 231.343 3.145 50 30 BGEALO C=C[C@H]1CCCCN1c1cc[nH+]c(C(C)C)n1 ZINC000225605587 534698488 /nfs/dbraw/zinc/69/84/88/534698488.db2.gz IYTBTUXCTJTCEH-LBPRGKRZSA-N 1 2 231.343 3.145 50 30 BGEALO C/[NH+]=C1\c2ccccc2C(=O)[C@H]1c1ccccc1 ZINC000252488005 363390745 /nfs/dbraw/zinc/39/07/45/363390745.db2.gz IGVZKEITBOSJAI-AQTLKONXSA-N 1 2 235.286 3.086 50 30 BGEALO C/[NH+]=C1\c2ccccc2C(=O)[C@@H]1c1ccccc1 ZINC000252488006 363390476 /nfs/dbraw/zinc/39/04/76/363390476.db2.gz IGVZKEITBOSJAI-DHSYKJLNSA-N 1 2 235.286 3.086 50 30 BGEALO C/[NH+]=C1/c2ccccc2C(=O)[C@H]1c1ccccc1 ZINC000252488007 518572038 /nfs/dbraw/zinc/57/20/38/518572038.db2.gz IGVZKEITBOSJAI-MBUFOBGISA-N 1 2 235.286 3.086 50 30 BGEALO C/[NH+]=C1/c2ccccc2C(=O)[C@@H]1c1ccccc1 ZINC000252488008 518571228 /nfs/dbraw/zinc/57/12/28/518571228.db2.gz IGVZKEITBOSJAI-XEVXXXDWSA-N 1 2 235.286 3.086 50 30 BGEALO CN(C)C(=[NH+]c1ccccc1C#N)c1ccccc1 ZINC000252623012 358216332 /nfs/dbraw/zinc/21/63/32/358216332.db2.gz OHYAPWPNIARNGC-UHFFFAOYSA-N 1 2 249.317 3.198 50 30 BGEALO CC(CC1=[NH+]C(C)(C)Cc2ccccc21)=NO ZINC000252626614 364342237 /nfs/dbraw/zinc/34/22/37/364342237.db2.gz RCCJRICOIOITRZ-UHFFFAOYSA-N 1 2 230.311 3.051 50 30 BGEALO Clc1ccc(C=NNC2=[NH+]CCCCC2)cc1 ZINC000254308746 388639424 /nfs/dbraw/zinc/63/94/24/388639424.db2.gz MINGBNXXDAPWFQ-UHFFFAOYSA-N 1 2 249.745 3.236 50 30 BGEALO Clc1ccccc1C=NNC1=[NH+]CCCCC1 ZINC000254384433 388733154 /nfs/dbraw/zinc/73/31/54/388733154.db2.gz VWDZYWLHXSGHIY-UHFFFAOYSA-N 1 2 249.745 3.236 50 30 BGEALO [NH2+]=C(NN=C/C=C\c1ccccc1)c1ccccc1 ZINC000254408243 526828578 /nfs/dbraw/zinc/82/85/78/526828578.db2.gz XGBVETYOKDVGAW-OIAJVEJOSA-N 1 2 249.317 3.301 50 30 BGEALO [NH2+]=C(NN=C/C=C/c1ccccc1)c1ccccc1 ZINC000254408245 526828475 /nfs/dbraw/zinc/82/84/75/526828475.db2.gz XGBVETYOKDVGAW-XKBVOMFJSA-N 1 2 249.317 3.301 50 30 BGEALO CCN1CCS/C1=C\C=[NH+]c1ccccc1 ZINC000254704926 521709395 /nfs/dbraw/zinc/70/93/95/521709395.db2.gz ZZNHMAPPYVSADI-IWFLNBKMSA-N 1 2 232.352 3.299 50 30 BGEALO CCN1CCS/C1=C/C=[NH+]c1ccccc1 ZINC000254704927 119124463 /nfs/dbraw/zinc/12/44/63/119124463.db2.gz ZZNHMAPPYVSADI-UVGNWNSDSA-N 1 2 232.352 3.299 50 30 BGEALO CC(C)c1ccccc1[NH+]=C1SCCN1C ZINC000254765972 388360416 /nfs/dbraw/zinc/36/04/16/388360416.db2.gz OGXCBVAYRRENCP-UHFFFAOYSA-N 1 2 234.368 3.476 50 30 BGEALO CC1=Nc2ccccc2C1=[NH+]Nc1cccnc1 ZINC000254869787 635727388 /nfs/dbraw/zinc/72/73/88/635727388.db2.gz KGBPGBJVEKETGZ-UHFFFAOYSA-N 1 2 236.278 3.004 50 30 BGEALO CCN1CCSC1=[NH+]c1c(C)cccc1C ZINC000334157462 521709175 /nfs/dbraw/zinc/70/91/75/521709175.db2.gz MDNAGWFNRKFWGF-UHFFFAOYSA-N 1 2 234.368 3.360 50 30 BGEALO Cc1cc(-c2ccccc2C#N)cn2cc[nH+]c12 ZINC000426501933 388711105 /nfs/dbraw/zinc/71/11/05/388711105.db2.gz VDGBOKIKKRGGIO-UHFFFAOYSA-N 1 2 233.274 3.181 50 30 BGEALO C=C1CCC[N@@H+](Cc2csc(C3CC3)n2)C1 ZINC000575607225 387394603 /nfs/dbraw/zinc/39/46/03/387394603.db2.gz XCCFVDQBCGCCEM-UHFFFAOYSA-N 1 2 234.368 3.173 50 30 BGEALO C=C1CCC[N@H+](Cc2csc(C3CC3)n2)C1 ZINC000575607225 387394601 /nfs/dbraw/zinc/39/46/01/387394601.db2.gz XCCFVDQBCGCCEM-UHFFFAOYSA-N 1 2 234.368 3.173 50 30 BGEALO Cc1ccc(F)cc1C[N@H+]1CCC[C@@](C)(C#N)C1 ZINC000612406237 359833503 /nfs/dbraw/zinc/83/35/03/359833503.db2.gz KFTCHJSSDGVEME-HNNXBMFYSA-N 1 2 246.329 3.260 50 30 BGEALO Cc1ccc(F)cc1C[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000612406237 359833499 /nfs/dbraw/zinc/83/34/99/359833499.db2.gz KFTCHJSSDGVEME-HNNXBMFYSA-N 1 2 246.329 3.260 50 30 BGEALO Cc1ccc(F)cc1C[N@H+]1CCC[C@](C)(C#N)C1 ZINC000612406239 359833368 /nfs/dbraw/zinc/83/33/68/359833368.db2.gz KFTCHJSSDGVEME-OAHLLOKOSA-N 1 2 246.329 3.260 50 30 BGEALO Cc1ccc(F)cc1C[N@@H+]1CCC[C@](C)(C#N)C1 ZINC000612406239 359833364 /nfs/dbraw/zinc/83/33/64/359833364.db2.gz KFTCHJSSDGVEME-OAHLLOKOSA-N 1 2 246.329 3.260 50 30 BGEALO CCCc1ccc(C[N@H+]2CCC[C@@](C)(C#N)C2)o1 ZINC000670458295 487510442 /nfs/dbraw/zinc/51/04/42/487510442.db2.gz SLFKLUPPIPULPC-HNNXBMFYSA-N 1 2 246.354 3.358 50 30 BGEALO CCCc1ccc(C[N@@H+]2CCC[C@@](C)(C#N)C2)o1 ZINC000670458295 487510438 /nfs/dbraw/zinc/51/04/38/487510438.db2.gz SLFKLUPPIPULPC-HNNXBMFYSA-N 1 2 246.354 3.358 50 30 BGEALO CCCc1ccc(C[N@H+]2CCC[C@](C)(C#N)C2)o1 ZINC000670458296 487510505 /nfs/dbraw/zinc/51/05/05/487510505.db2.gz SLFKLUPPIPULPC-OAHLLOKOSA-N 1 2 246.354 3.358 50 30 BGEALO CCCc1ccc(C[N@@H+]2CCC[C@](C)(C#N)C2)o1 ZINC000670458296 487510503 /nfs/dbraw/zinc/51/05/03/487510503.db2.gz SLFKLUPPIPULPC-OAHLLOKOSA-N 1 2 246.354 3.358 50 30 BGEALO