smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(C=[NH+]Nc2ccccn2)cc1 ZINC000004421384 342748098 /nfs/dbraw/zinc/74/80/98/342748098.db2.gz AODUIAGAJDMVAK-LFIBNONCSA-N 1 2 240.310 2.594 40 30 BFEBLO CC[C@@H](C#N)[NH2+][C@H](C)Cc1ccccc1 ZINC000031937858 342792389 /nfs/dbraw/zinc/79/23/89/342792389.db2.gz XSFNXMWYXXKEGX-YPMHNXCESA-N 1 2 202.301 2.509 40 30 BFEBLO C/C=C/C=N/N(C)C(=[NH2+])c1ccccc1 ZINC000003122903 346288933 /nfs/dbraw/zinc/28/89/33/346288933.db2.gz VRLMXMWOCCSAIT-PARYLMMCSA-N 1 2 201.273 2.506 40 30 BFEBLO Cc1[nH+]c2ccccc2n1[C@@H]1CCC/C1=N\O ZINC000005337948 180104320 /nfs/dbraw/zinc/10/43/20/180104320.db2.gz MXUDEFDANMBUBS-WDGDVPDHSA-N 1 2 229.283 2.900 40 30 BFEBLO Cc1[nH+]c2ccccc2n1[C@H]1CCC/C1=N\O ZINC000005337950 180104428 /nfs/dbraw/zinc/10/44/28/180104428.db2.gz MXUDEFDANMBUBS-JMRXEAOASA-N 1 2 229.283 2.900 40 30 BFEBLO N#Cc1ccccc1C[NH2+]Cc1ccccc1C#N ZINC000091362335 181145048 /nfs/dbraw/zinc/14/50/48/181145048.db2.gz PPKRXBMOVMVBIW-UHFFFAOYSA-N 1 2 247.301 2.720 40 30 BFEBLO O[C@@H](C/[NH+]=C/c1ccccc1)c1ccccc1 ZINC000000298098 183172728 /nfs/dbraw/zinc/17/27/28/183172728.db2.gz UMUCAPZOOJAILZ-KFXIKWRMSA-N 1 2 225.291 2.839 40 30 BFEBLO N#CCC[NH2+]Cc1cc(Cl)ccc1Cl ZINC000096511392 385252953 /nfs/dbraw/zinc/25/29/53/385252953.db2.gz COFZQGWSNXJLEH-UHFFFAOYSA-N 1 2 229.110 2.997 40 30 BFEBLO Cc1ccc(NC2=[NH+][C@H](C)CS2)cc1 ZINC000027525958 178359746 /nfs/dbraw/zinc/35/97/46/178359746.db2.gz UNIYJRWJVNDTSA-SECBINFHSA-N 1 2 206.314 2.707 40 30 BFEBLO CCCCCCCNc1[nH+]cnc2c1cnn2C ZINC000001577356 342704032 /nfs/dbraw/zinc/70/40/32/342704032.db2.gz SPPGYCQBURTMAJ-UHFFFAOYSA-N 1 2 247.346 2.746 40 30 BFEBLO CC(=O)C/C(=[NH+]\C(C)C)[C@@H](C(C)=O)C(C)C ZINC000001675059 342708262 /nfs/dbraw/zinc/70/82/62/342708262.db2.gz QDZUXAAKOJCPBC-MNWMYKRDSA-N 1 2 225.332 2.676 40 30 BFEBLO CC[C@H](C)n1c(C#N)cc(N)c1[NH+](CC)CC ZINC000225863951 384298388 /nfs/dbraw/zinc/29/83/88/384298388.db2.gz WLTUGUAJMCUAPY-JTQLQIEISA-N 1 2 234.347 2.759 40 30 BFEBLO CC[NH+](CC)c1c(N)cc(C#N)n1C1CCCC1 ZINC000225863996 384298592 /nfs/dbraw/zinc/29/85/92/384298592.db2.gz YQCYRGCZLRJMAS-UHFFFAOYSA-N 1 2 246.358 2.903 40 30 BFEBLO C[C@H]([NH3+])C(C#N)=NNc1ccccc1Cl ZINC000005515658 342765161 /nfs/dbraw/zinc/76/51/61/342765161.db2.gz SDTSNYVMCFDKPY-ATTUNGCDSA-N 1 2 222.679 2.663 40 30 BFEBLO Cc1cc(N2CCCCCC2)[nH+]cc1/C=N/O ZINC000072223514 259321558 /nfs/dbraw/zinc/32/15/58/259321558.db2.gz VUEYLJHGWAKYLV-XNTDXEJSSA-N 1 2 233.315 2.579 40 30 BFEBLO C/[NH+]=C(\c1ccccc1)N(O)c1ccccc1 ZINC000012433010 342852265 /nfs/dbraw/zinc/85/22/65/342852265.db2.gz ORSZUZSZHSUGEK-CCEZHUSRSA-N 1 2 226.279 2.959 40 30 BFEBLO CC(=O)C/C(=[NH+]/C(C)C)[C@H](C(C)=O)C(C)C ZINC000100218919 191062429 /nfs/dbraw/zinc/06/24/29/191062429.db2.gz QDZUXAAKOJCPBC-BSHRGCEOSA-N 1 2 225.332 2.676 40 30 BFEBLO SCCc1[nH]c2ccc(Cl)cc2[nH+]1 ZINC000017377324 188280713 /nfs/dbraw/zinc/28/07/13/188280713.db2.gz PAXXXTOYJAGWPP-UHFFFAOYSA-N 1 2 212.705 2.689 40 30 BFEBLO Oc1ccc2ccccc2c1/C=[NH+]/CCS ZINC000001608117 183284912 /nfs/dbraw/zinc/28/49/12/183284912.db2.gz QDJJVKUMVWKKAO-NTEUORMPSA-N 1 2 231.320 2.894 40 30 BFEBLO COC[C@@H](/[NH+]=C\c1ccc(OC)cc1)C(C)C ZINC000104312082 384820222 /nfs/dbraw/zinc/82/02/22/384820222.db2.gz MONVNSWGRGLHCL-WJQTUHTMSA-N 1 2 235.327 2.785 40 30 BFEBLO CC(=O)C[n+]1cccc(S)c1-c1ccccc1 ZINC000001579144 188274024 /nfs/dbraw/zinc/27/40/24/188274024.db2.gz ZLHKJOHXYFKHDP-UHFFFAOYSA-O 1 2 244.339 2.519 40 30 BFEBLO N#C[C@@]12CC[C@@H](C[N@@H+]1Cc1ccccc1)C2 ZINC000032629220 181063058 /nfs/dbraw/zinc/06/30/58/181063058.db2.gz WOBHGUPTSMHZQQ-KGLIPLIRSA-N 1 2 212.296 2.565 40 30 BFEBLO N#C[C@@]12CC[C@@H](C[N@H+]1Cc1ccccc1)C2 ZINC000032629220 181063059 /nfs/dbraw/zinc/06/30/59/181063059.db2.gz WOBHGUPTSMHZQQ-KGLIPLIRSA-N 1 2 212.296 2.565 40 30 BFEBLO Oc1ccc(/C=[NH+]/C2CCCCC2)c(O)c1 ZINC000013124254 183265648 /nfs/dbraw/zinc/26/56/48/183265648.db2.gz UGMBMYJAUTUEJB-NTEUORMPSA-N 1 2 219.284 2.849 40 30 BFEBLO C[C@@H]([NH3+])C(C#N)=NNc1ccccc1Cl ZINC000005532594 384119451 /nfs/dbraw/zinc/11/94/51/384119451.db2.gz SDTSNYVMCFDKPY-YLJNCZAZSA-N 1 2 222.679 2.663 40 30 BFEBLO C/[NH+]=C(/c1ccccc1)N(O)c1ccccc1 ZINC000104113407 384800075 /nfs/dbraw/zinc/80/00/75/384800075.db2.gz ORSZUZSZHSUGEK-PFONDFGASA-N 1 2 226.279 2.959 40 30 BFEBLO C[Si](C)(C)C[N@H+](CC#N)Cc1ccccc1 ZINC000195759092 187363079 /nfs/dbraw/zinc/36/30/79/187363079.db2.gz MIAHSUODJNPFGX-UHFFFAOYSA-N 1 2 232.403 2.890 40 30 BFEBLO C[Si](C)(C)C[N@@H+](CC#N)Cc1ccccc1 ZINC000195759092 187363081 /nfs/dbraw/zinc/36/30/81/187363081.db2.gz MIAHSUODJNPFGX-UHFFFAOYSA-N 1 2 232.403 2.890 40 30 BFEBLO Oc1ccc(/C=[NH+]/C2CCCCC2)cc1O ZINC000012341450 183265717 /nfs/dbraw/zinc/26/57/17/183265717.db2.gz RJKRDUVENAOPLL-NTEUORMPSA-N 1 2 219.284 2.849 40 30 BFEBLO Cc1cc(/C=N/O)c[nH+]c1NCc1ccccc1 ZINC000072222319 385110466 /nfs/dbraw/zinc/11/04/66/385110466.db2.gz FBNHZAOBEUBXHL-LICLKQGHSA-N 1 2 241.294 2.810 40 30 BFEBLO CC[C@H](C#N)[NH2+][C@@H](C)Cc1ccccc1 ZINC000031937853 171219946 /nfs/dbraw/zinc/21/99/46/171219946.db2.gz XSFNXMWYXXKEGX-WCQYABFASA-N 1 2 202.301 2.509 40 30 BFEBLO COc1ccc(/[NH+]=C2/SCCCN2C)cc1 ZINC000013111078 175049896 /nfs/dbraw/zinc/04/98/96/175049896.db2.gz CJOCMVALZAKOOD-OUKQBFOZSA-N 1 2 236.340 2.751 40 30 BFEBLO C=CCn1c(=S)sc2c1NC=[NH+][C@@H]2S ZINC000005729324 342769190 /nfs/dbraw/zinc/76/91/90/342769190.db2.gz IVARXRNWUSMIOK-SSDOTTSWSA-N 1 2 243.382 2.656 40 30 BFEBLO C/C(=N\O)c1cccc[n+]1Cc1ccc(C)cc1 ZINC000016991096 342918852 /nfs/dbraw/zinc/91/88/52/342918852.db2.gz VMJIOXWAFPSHNM-UHFFFAOYSA-O 1 2 241.314 2.529 40 30 BFEBLO CC(=O)C/C(=[NH+]/C(C)C)[C@@H](C(C)=O)C(C)C ZINC000100218924 191062407 /nfs/dbraw/zinc/06/24/07/191062407.db2.gz QDZUXAAKOJCPBC-NXXVSJRMSA-N 1 2 225.332 2.676 40 30 BFEBLO O/N=C1\CCCCCC[C@@H]1n1cc[nH+]c1 ZINC000016546013 181827851 /nfs/dbraw/zinc/82/78/51/181827851.db2.gz UGVDLFWLDHTMRZ-CDDSVFCYSA-N 1 2 207.277 2.609 40 30 BFEBLO Oc1ccc(/C=[NH+]\C2CCCCC2)cc1O ZINC000100252253 183267204 /nfs/dbraw/zinc/26/72/04/183267204.db2.gz RJKRDUVENAOPLL-ZROIWOOFSA-N 1 2 219.284 2.849 40 30 BFEBLO C[C@@H]([NH3+])C(C#N)=NNc1ccccc1Cl ZINC000005532672 384118196 /nfs/dbraw/zinc/11/81/96/384118196.db2.gz SDTSNYVMCFDKPY-LPUPQANFSA-N 1 2 222.679 2.663 40 30 BFEBLO Cc1ccc(NC2=[NH+][C@@H](C)CS2)cc1 ZINC000027525960 178359231 /nfs/dbraw/zinc/35/92/31/178359231.db2.gz UNIYJRWJVNDTSA-VIFPVBQESA-N 1 2 206.314 2.707 40 30 BFEBLO Cc1cc(Nc2ccccc2)[nH+]cc1/C=N/O ZINC000072223304 259320844 /nfs/dbraw/zinc/32/08/44/259320844.db2.gz KMOZAKUBUKVTPJ-OQLLNIDSSA-N 1 2 227.267 2.942 40 30 BFEBLO CC(=O)C=C(C)Nc1ccc([NH+](C)C)cc1 ZINC000004235475 346596427 /nfs/dbraw/zinc/59/64/27/346596427.db2.gz XHOBRAGAQDUEJP-KTKRTIGZSA-N 1 2 218.300 2.657 40 30 BFEBLO CC[C@@H](C)n1c(C#N)cc(N)c1[NH+](CC)CC ZINC000225863935 384298560 /nfs/dbraw/zinc/29/85/60/384298560.db2.gz WLTUGUAJMCUAPY-SNVBAGLBSA-N 1 2 234.347 2.759 40 30 BFEBLO Cc1cc(C#N)ccc1-c1cc[nH+]c(N)c1 ZINC000098175376 384499103 /nfs/dbraw/zinc/49/91/03/384499103.db2.gz CGBRHJIVXSZXIF-UHFFFAOYSA-N 1 2 209.252 2.511 40 30 BFEBLO Cc1cc(NCc2ccccc2)[nH+]cc1/C=N/O ZINC000072223358 385113259 /nfs/dbraw/zinc/11/32/59/385113259.db2.gz PMQIEPPDOAYOQM-LICLKQGHSA-N 1 2 241.294 2.810 40 30 BFEBLO C(=NNC1=[NH+]CCCCC1)c1cccs1 ZINC000002684559 166230347 /nfs/dbraw/zinc/23/03/47/166230347.db2.gz YPIXCQRFSCOSBJ-UKTHLTGXSA-N 1 2 221.329 2.644 40 30 BFEBLO CC[C@H](C#N)[NH2+][C@H](C)Cc1ccccc1 ZINC000031937857 171218926 /nfs/dbraw/zinc/21/89/26/171218926.db2.gz XSFNXMWYXXKEGX-DGCLKSJQSA-N 1 2 202.301 2.509 40 30 BFEBLO CC(=O)C/C(=[NH+]\C(C)C)[C@H](C(C)=O)C(C)C ZINC000002047946 342715533 /nfs/dbraw/zinc/71/55/33/342715533.db2.gz QDZUXAAKOJCPBC-REQDGWNSSA-N 1 2 225.332 2.676 40 30 BFEBLO C[NH+](C)c1ccc(NC2=CC(=O)CCC2)cc1 ZINC000004235205 342745135 /nfs/dbraw/zinc/74/51/35/342745135.db2.gz LCLBFNUHFCCMHT-UHFFFAOYSA-N 1 2 230.311 2.801 40 30 BFEBLO C=CCn1c(=S)sc2c1NC=[NH+][C@H]2S ZINC000017217290 342922457 /nfs/dbraw/zinc/92/24/57/342922457.db2.gz IVARXRNWUSMIOK-ZETCQYMHSA-N 1 2 243.382 2.656 40 30 BFEBLO C/[NH+]=C1/c2ccccc2[C@@]2(c3ccccc3)[C@@H]1N2C ZINC000016920394 342917229 /nfs/dbraw/zinc/91/72/29/342917229.db2.gz QEXUUISPQMKPAE-KVQREMKRSA-N 1 2 248.329 2.677 40 30 BFEBLO C=CC[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000019875938 188352383 /nfs/dbraw/zinc/35/23/83/188352383.db2.gz FUFCGCZEOSMUDF-UHFFFAOYSA-N 1 2 232.110 2.975 40 30 BFEBLO N#CC1([NH+]2CCCCC2)Cc2ccccc2C1 ZINC000037374899 181029234 /nfs/dbraw/zinc/02/92/34/181029234.db2.gz OTEIRZKSCWXGDQ-UHFFFAOYSA-N 1 2 226.323 2.533 40 30 BFEBLO COc1ccc2nc(/[NH+]=C/N(C)C)sc2c1 ZINC000012416864 175226776 /nfs/dbraw/zinc/22/67/76/175226776.db2.gz BPQXVNLXHZYSPG-KPKJPENVSA-N 1 2 235.312 2.526 40 30 BFEBLO CC[C@@H](C#N)[NH2+][C@@H](C)Cc1ccccc1 ZINC000031937855 342792408 /nfs/dbraw/zinc/79/24/08/342792408.db2.gz XSFNXMWYXXKEGX-AAEUAGOBSA-N 1 2 202.301 2.509 40 30 BFEBLO COC[C@H](/[NH+]=C/c1ccc(OC)cc1)C(C)C ZINC000017256253 342922760 /nfs/dbraw/zinc/92/27/60/342922760.db2.gz MONVNSWGRGLHCL-AHSSXEFNSA-N 1 2 235.327 2.785 40 30 BFEBLO C=C(C)C/[NH+]=C\c1ccc(OC)c(OC)c1 ZINC000104361600 187460806 /nfs/dbraw/zinc/46/08/06/187460806.db2.gz DJHSYQDIGJJXKX-ZROIWOOFSA-N 1 2 219.284 2.699 40 30 BFEBLO CCCCn1c(C#N)cc(N)c1[NH+](CC)CC ZINC000225863893 169033043 /nfs/dbraw/zinc/03/30/43/169033043.db2.gz VBQVIUJREKOSIC-UHFFFAOYSA-N 1 2 234.347 2.588 40 30 BFEBLO C=C(C)C/[NH+]=C/c1ccc(OC)c(OC)c1 ZINC000018069308 384497386 /nfs/dbraw/zinc/49/73/86/384497386.db2.gz DJHSYQDIGJJXKX-NTEUORMPSA-N 1 2 219.284 2.699 40 30 BFEBLO C[N@@H+]1C=CCC(/C(=N/O)c2ccccc2)=C1 ZINC000104052796 384794664 /nfs/dbraw/zinc/79/46/64/384794664.db2.gz LUGGYJQARIFXMG-BUHFOSPRSA-N 1 2 214.268 2.598 40 30 BFEBLO C[N@H+]1C=CCC(/C(=N/O)c2ccccc2)=C1 ZINC000104052796 384794673 /nfs/dbraw/zinc/79/46/73/384794673.db2.gz LUGGYJQARIFXMG-BUHFOSPRSA-N 1 2 214.268 2.598 40 30 BFEBLO Cc1cc(/C=N/O)c[nH+]c1N1CCCCCC1 ZINC000072222474 259320025 /nfs/dbraw/zinc/32/00/25/259320025.db2.gz YPOWOUVEDXWCPX-XNTDXEJSSA-N 1 2 233.315 2.579 40 30 BFEBLO CCCN(CCC)c1cc(C)c(/C=N/O)c[nH+]1 ZINC000072223277 259320767 /nfs/dbraw/zinc/32/07/67/259320767.db2.gz OVIQKMNKYMCIFG-XNTDXEJSSA-N 1 2 235.331 2.825 40 30 BFEBLO Cc1[nH+]c(Nc2ccccc2)ccc1/C=N/O ZINC000072224346 259321851 /nfs/dbraw/zinc/32/18/51/259321851.db2.gz JHVQIUZWXPDCOZ-NTEUORMPSA-N 1 2 227.267 2.942 40 30 BFEBLO CCCN(CCC)c1ccc(/C=N/O)c(C)[nH+]1 ZINC000072224319 259322214 /nfs/dbraw/zinc/32/22/14/259322214.db2.gz GJTRMVFZHUYKEU-GXDHUFHOSA-N 1 2 235.331 2.825 40 30 BFEBLO Oc1ccc2ccccc2c1/C=[NH+]\CCS ZINC000016952134 183285137 /nfs/dbraw/zinc/28/51/37/183285137.db2.gz QDJJVKUMVWKKAO-ZROIWOOFSA-N 1 2 231.320 2.894 40 30 BFEBLO CCC[C@H]1[NH+]=C(SC)N(C)C(C)=C1C(C)=O ZINC000408730803 384201441 /nfs/dbraw/zinc/20/14/41/384201441.db2.gz IRHLTVNKOVXJFI-SNVBAGLBSA-N 1 2 240.372 2.683 40 30 BFEBLO CCC[C@@H]1[NH+]=C(SC)N(C)C(C)=C1C(C)=O ZINC000408730799 384202720 /nfs/dbraw/zinc/20/27/20/384202720.db2.gz IRHLTVNKOVXJFI-JTQLQIEISA-N 1 2 240.372 2.683 40 30 BFEBLO O/N=C1\CCCCCC[C@H]1n1cc[nH+]c1 ZINC000016546015 384460101 /nfs/dbraw/zinc/46/01/01/384460101.db2.gz UGVDLFWLDHTMRZ-BVRAVYJCSA-N 1 2 207.277 2.609 40 30 BFEBLO C/C=C\C=N\N(C)C(=[NH2+])c1ccccc1 ZINC000033768361 343261248 /nfs/dbraw/zinc/26/12/48/343261248.db2.gz VRLMXMWOCCSAIT-ZGFYXWPUSA-N 1 2 201.273 2.506 40 30 BFEBLO CCCCCn1c(C#N)cc(N)c1[NH+](CC)CC ZINC000225863973 384297905 /nfs/dbraw/zinc/29/79/05/384297905.db2.gz ZNDWUCRDZJAEBH-UHFFFAOYSA-N 1 2 248.374 2.978 40 30 BFEBLO C/C=C/C=N\N(C)C(=[NH2+])c1ccccc1 ZINC000033768360 322900362 /nfs/dbraw/zinc/90/03/62/322900362.db2.gz VRLMXMWOCCSAIT-JBAZUGGQSA-N 1 2 201.273 2.506 40 30 BFEBLO C[C@H]([NH3+])C(C#N)=NNc1ccccc1Cl ZINC000005515644 342765241 /nfs/dbraw/zinc/76/52/41/342765241.db2.gz SDTSNYVMCFDKPY-WJICIBMSSA-N 1 2 222.679 2.663 40 30 BFEBLO CCCN(CCC)c1[nH+]cc(/C=N/O)cc1C ZINC000072222238 259320856 /nfs/dbraw/zinc/32/08/56/259320856.db2.gz MXOGDSFVALMKJH-XNTDXEJSSA-N 1 2 235.331 2.825 40 30 BFEBLO Cc1[nH+]c(N2CCCCCC2)ccc1/C=N/O ZINC000072224561 259322038 /nfs/dbraw/zinc/32/20/38/259322038.db2.gz FKGMZRBCXDQGIY-GXDHUFHOSA-N 1 2 233.315 2.579 40 30 BFEBLO Cc1[nH+]c(NCc2ccccc2)ccc1/C=N/O ZINC000072224400 259322198 /nfs/dbraw/zinc/32/21/98/259322198.db2.gz UDPUJNXZDFRXQL-MHWRWJLKSA-N 1 2 241.294 2.810 40 30 BFEBLO CC(=CC(=O)c1cccnc1)Nc1cc[nH+]cc1 ZINC000032100659 343229538 /nfs/dbraw/zinc/22/95/38/343229538.db2.gz RFYORYVTFKTMOU-PKNBQFBNSA-N 1 2 239.278 2.675 40 30 BFEBLO CC(=[NH+]Nc1ccccc1)c1sc(N)nc1C ZINC000016887158 188170569 /nfs/dbraw/zinc/17/05/69/188170569.db2.gz ZSDLCRQRCMVDBG-OQLLNIDSSA-N 1 2 246.339 2.870 40 30 BFEBLO NC(=[NH+]OCc1ccccc1)c1ccccc1 ZINC000004293437 181182160 /nfs/dbraw/zinc/18/21/60/181182160.db2.gz JFHLJPZWYARSIE-UHFFFAOYSA-N 1 2 226.279 2.524 40 30 BFEBLO O[C@H](C/[NH+]=C/c1ccccc1)c1ccccc1 ZINC000000298100 183218112 /nfs/dbraw/zinc/21/81/12/183218112.db2.gz UMUCAPZOOJAILZ-YLQKULKDSA-N 1 2 225.291 2.839 40 30 BFEBLO Oc1ccc([S+]2CCCCCC2)cc1 ZINC000004976417 183279037 /nfs/dbraw/zinc/27/90/37/183279037.db2.gz QRCUKVHNRQRGGR-UHFFFAOYSA-O 1 2 209.334 2.943 40 30 BFEBLO CN(C)c1ccc(C=[NH+]Nc2ccccc2)o1 ZINC000408997132 134817816 /nfs/dbraw/zinc/81/78/16/134817816.db2.gz RLZKPQHBFXIRND-GXDHUFHOSA-N 1 2 229.283 2.792 40 30 BFEBLO C[N@@H+]1C=CCC(/C(=N\O)c2ccccc2)=C1 ZINC000012416691 342851884 /nfs/dbraw/zinc/85/18/84/342851884.db2.gz LUGGYJQARIFXMG-YPKPFQOOSA-N 1 2 214.268 2.598 40 30 BFEBLO C[N@H+]1C=CCC(/C(=N\O)c2ccccc2)=C1 ZINC000012416691 342851885 /nfs/dbraw/zinc/85/18/85/342851885.db2.gz LUGGYJQARIFXMG-YPKPFQOOSA-N 1 2 214.268 2.598 40 30 BFEBLO Cc1cccc(Nc2ccc(N)cc2C#N)[nH+]1 ZINC000020134905 179159006 /nfs/dbraw/zinc/15/90/06/179159006.db2.gz HNRRSQXFKYTGQV-UHFFFAOYSA-N 1 2 224.267 2.588 40 30 BFEBLO C/C=C\C=N/N(C)C(=[NH2+])c1ccccc1 ZINC000004530030 191119537 /nfs/dbraw/zinc/11/95/37/191119537.db2.gz VRLMXMWOCCSAIT-QHQOCEDQSA-N 1 2 201.273 2.506 40 30 BFEBLO C/[NH+]=C1\c2ccccc2[C@@]2(c3ccccc3)[C@@H]1N2C ZINC000104099876 188150890 /nfs/dbraw/zinc/15/08/90/188150890.db2.gz QEXUUISPQMKPAE-NTZSICJUSA-N 1 2 248.329 2.677 40 30 BFEBLO C/C(=N\c1cc([N+](=O)[O-])ccc1C)n1cc[nH+]c1 ZINC000000319351 188156393 /nfs/dbraw/zinc/15/63/93/188156393.db2.gz HXJOVNDTQPEZCX-GXDHUFHOSA-N 1 2 244.254 2.698 40 30 BFEBLO N#Cc1ccccc1/[NH+]=C/N1CCCCC1 ZINC000000331439 181144263 /nfs/dbraw/zinc/14/42/63/181144263.db2.gz HTXOPQWFLWYHOQ-RVDMUPIBSA-N 1 2 213.284 2.704 40 30 BFEBLO COC[C@@H](/[NH+]=C/c1ccc(OC)cc1)C(C)C ZINC000018066654 384498805 /nfs/dbraw/zinc/49/88/05/384498805.db2.gz MONVNSWGRGLHCL-UWZYDCLUSA-N 1 2 235.327 2.785 40 30 BFEBLO CC1=CC(=C2C=CC(=O)C=C2)C=C(C)[NH+]1C ZINC000004683414 168091728 /nfs/dbraw/zinc/09/17/28/168091728.db2.gz LDSXDRWWZDIPOT-UHFFFAOYSA-N 1 2 213.280 2.731 40 30 BFEBLO