smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]([C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2)C1CCCCC1 ZINC000016186678 136219596 /nfs/dbraw/zinc/21/95/96/136219596.db2.gz CIMIGKAAHGMWNY-UWYIXMSKSA-N 1 1 236.359 2.880 40 30 BFEBMO CC[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1C#N ZINC000004203267 342744018 /nfs/dbraw/zinc/74/40/18/342744018.db2.gz BIYUBPAZRFIARZ-KBPBESRZSA-N 1 1 214.312 2.668 40 30 BFEBMO C=CCN(/C=C/C[NH+](CC=C)CC=C)CC=C ZINC000004801802 342752307 /nfs/dbraw/zinc/75/23/07/342752307.db2.gz HDBQBOOGLFIDHO-NTEUORMPSA-N 1 1 232.371 2.848 40 30 BFEBMO CC[N@@H+](Cc1ccccc1)[C@H]1CCC/C1=N/O ZINC000100977230 344417985 /nfs/dbraw/zinc/41/79/85/344417985.db2.gz OKFQZDBHSKZRMH-RHIYTYFCSA-N 1 1 232.327 2.891 40 30 BFEBMO C[N@@H+]([C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2)C1CCCCC1 ZINC000005674871 346629756 /nfs/dbraw/zinc/62/97/56/346629756.db2.gz CIMIGKAAHGMWNY-MQPBCWPUSA-N 1 1 236.359 2.880 40 30 BFEBMO O=C1C=CC2=C3CC[C@H]4CCC[C@H]4[N@H+]3CCC2=C1 ZINC000103283836 358038885 /nfs/dbraw/zinc/03/88/85/358038885.db2.gz AFZUMYMXNCDSQR-IAQYHMDHSA-N 1 1 241.334 2.974 40 30 in-man BFEBMO N#CC[C@@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC000115680175 526480137 /nfs/dbraw/zinc/48/01/37/526480137.db2.gz KPASZXJUWNSDJQ-AWEZNQCLSA-N 1 1 214.312 2.955 40 30 BFEBMO N#CC[C@@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000115680175 526480142 /nfs/dbraw/zinc/48/01/42/526480142.db2.gz KPASZXJUWNSDJQ-AWEZNQCLSA-N 1 1 214.312 2.955 40 30 BFEBMO C[C@@H]1CCC[C@H](C)[N@@H+]1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016608865 136219789 /nfs/dbraw/zinc/21/97/89/136219789.db2.gz FJTNUHLQJBBRRC-JCXAMMAUSA-N 1 1 236.359 2.878 40 30 BFEBMO CCCCOCC[N@@H+](CCC#N)CCCC ZINC000005419341 187247919 /nfs/dbraw/zinc/24/79/19/187247919.db2.gz YXZREPATHZMDIP-UHFFFAOYSA-N 1 1 226.364 2.819 40 30 BFEBMO CCCCOCC[N@H+](CCC#N)CCCC ZINC000005419341 187247921 /nfs/dbraw/zinc/24/79/21/187247921.db2.gz YXZREPATHZMDIP-UHFFFAOYSA-N 1 1 226.364 2.819 40 30 BFEBMO N#C[C@H]1CCC[C@H]1[NH2+]Cc1ccc(Cl)nc1 ZINC000216714349 388584987 /nfs/dbraw/zinc/58/49/87/388584987.db2.gz KWQZBPXEJYTMPW-GHMZBOCLSA-N 1 1 235.718 2.517 40 30 BFEBMO CCCCCCCC[N@@H+]1CCNC[C@@H]1C ZINC000100413421 398249421 /nfs/dbraw/zinc/24/94/21/398249421.db2.gz IIRUIBIYTGQFNM-ZDUSSCGKSA-N 1 1 212.381 2.641 40 30 BFEBMO CCCCCCCC[N@H+]1CCNC[C@@H]1C ZINC000100413421 398249422 /nfs/dbraw/zinc/24/94/22/398249422.db2.gz IIRUIBIYTGQFNM-ZDUSSCGKSA-N 1 1 212.381 2.641 40 30 BFEBMO CC[N@H+]1CCC[C@@](C#N)(c2ccccc2)CC1 ZINC000001593295 342704914 /nfs/dbraw/zinc/70/49/14/342704914.db2.gz VGTIIMMLFBZHTQ-OAHLLOKOSA-N 1 1 228.339 2.954 40 30 BFEBMO CCc1[nH+]c(C)cn1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000005615721 134861624 /nfs/dbraw/zinc/86/16/24/134861624.db2.gz BTHRSGCFDKFCQP-XZVVVBHBSA-N 1 1 233.315 2.555 40 30 BFEBMO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2Cc1ccsc1 ZINC000096055798 166358477 /nfs/dbraw/zinc/35/84/77/166358477.db2.gz AZBWRTKPQCIUEO-UONOGXRCSA-N 1 1 248.395 2.583 40 30 BFEBMO C=CCN1CC[C@@H]2[C@@H]1CC[N@@H+]2Cc1ccsc1 ZINC000096055798 166358479 /nfs/dbraw/zinc/35/84/79/166358479.db2.gz AZBWRTKPQCIUEO-UONOGXRCSA-N 1 1 248.395 2.583 40 30 BFEBMO C=CCN1CC[C@@H]2[C@@H]1CC[N@H+]2Cc1ccsc1 ZINC000096055798 166358481 /nfs/dbraw/zinc/35/84/81/166358481.db2.gz AZBWRTKPQCIUEO-UONOGXRCSA-N 1 1 248.395 2.583 40 30 BFEBMO Cc1ccccc1C=NNc1cc[nH+]cc1 ZINC000006789547 179244816 /nfs/dbraw/zinc/24/48/16/179244816.db2.gz MNLNLCDSBNMJLS-XNTDXEJSSA-N 1 1 211.268 2.836 40 30 BFEBMO CC[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1C#N ZINC000004203266 188276077 /nfs/dbraw/zinc/27/60/77/188276077.db2.gz BIYUBPAZRFIARZ-KGLIPLIRSA-N 1 1 214.312 2.668 40 30 BFEBMO Cc1ccc(O)c([C@H]2C[C@@H](C#N)CC[N@@H+]2C)c1 ZINC000005567061 384121922 /nfs/dbraw/zinc/12/19/22/384121922.db2.gz YEGJVIHJYPGMMW-WCQYABFASA-N 1 1 230.311 2.607 40 30 BFEBMO COc1ccc(C(C)=NNc2cc[nH+]cc2)cc1 ZINC000253476430 135127114 /nfs/dbraw/zinc/12/71/14/135127114.db2.gz OVWHGQIHBSJRIE-UHFFFAOYSA-N 1 1 241.294 2.926 40 30 BFEBMO CN(C)/C=[NH+]\c1ccc([N+](=O)[O-])c2ccccc12 ZINC000103046620 172352743 /nfs/dbraw/zinc/35/27/43/172352743.db2.gz GYPMYHHWJKLXEC-ZROIWOOFSA-N 1 1 243.266 2.969 40 30 BFEBMO C[N@@H+](Cc1ccccc1)[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016188629 136219564 /nfs/dbraw/zinc/21/95/64/136219564.db2.gz YNZIHLDKDXMMJM-KQJDQDCQSA-N 1 1 244.338 2.747 40 30 BFEBMO CCc1[nH+]c(C)cn1[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000005615723 346629192 /nfs/dbraw/zinc/62/91/92/346629192.db2.gz BTHRSGCFDKFCQP-AYNAJQPJSA-N 1 1 233.315 2.555 40 30 BFEBMO CCOc1ccc(C=NNc2cc[nH+]cc2)cc1 ZINC000006393526 356637957 /nfs/dbraw/zinc/63/79/57/356637957.db2.gz APWGHDDQMPVTHL-LFIBNONCSA-N 1 1 241.294 2.926 40 30 BFEBMO CC(=O)CC(=O)c1ccc([N+](C)(C)C)cc1 ZINC000016136471 384454221 /nfs/dbraw/zinc/45/42/21/384454221.db2.gz IRZWZUHUMPXQJL-UHFFFAOYSA-O 1 1 220.292 2.528 40 30 BFEBMO C[N@@H+]([C@H]1CCC/C1=N/O)C1CCCCC1 ZINC000100986905 384662101 /nfs/dbraw/zinc/66/21/01/384662101.db2.gz LSVQQNQRKHLAMM-KLDSGFLGSA-N 1 1 210.321 2.634 40 30 BFEBMO C[C@@H]1CCCC[N@H+]1Cc1ccc(C#N)cc1 ZINC000008730521 176074315 /nfs/dbraw/zinc/07/43/15/176074315.db2.gz OHJGSWZOTIBNTE-GFCCVEGCSA-N 1 1 214.312 2.933 40 30 BFEBMO CC[N@H+]1CCC[C@](C#N)(c2ccccc2)CC1 ZINC000005698956 342768564 /nfs/dbraw/zinc/76/85/64/342768564.db2.gz VGTIIMMLFBZHTQ-HNNXBMFYSA-N 1 1 228.339 2.954 40 30 BFEBMO O=CC[C@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000034217392 344078594 /nfs/dbraw/zinc/07/85/94/344078594.db2.gz GFLCFWIJWNDRSA-CQSZACIVSA-N 1 1 217.312 2.630 40 30 BFEBMO N#Cc1ccccc1C[NH2+]Cc1cccs1 ZINC000019349554 181145901 /nfs/dbraw/zinc/14/59/01/181145901.db2.gz XXWJDDIXHMDHGN-UHFFFAOYSA-N 1 1 228.320 2.910 40 30 BFEBMO CC[C@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C#N ZINC000002547039 356634123 /nfs/dbraw/zinc/63/41/23/356634123.db2.gz BIYUBPAZRFIARZ-UONOGXRCSA-N 1 1 214.312 2.668 40 30 BFEBMO C[N@@H+]([C@@H]1CCC/C1=N/O)C1CCCCC1 ZINC000100986904 384662368 /nfs/dbraw/zinc/66/23/68/384662368.db2.gz LSVQQNQRKHLAMM-NPRUJURCSA-N 1 1 210.321 2.634 40 30 BFEBMO CCCCCCCC1N(C)CCC[N@H+]1C ZINC000019319387 342945486 /nfs/dbraw/zinc/94/54/86/342945486.db2.gz LWECKUMROIGAQQ-UHFFFAOYSA-N 1 1 212.381 2.940 40 30 BFEBMO C=CC[NH+](CC=C)Cc1ccccc1F ZINC000052868032 358233274 /nfs/dbraw/zinc/23/32/74/358233274.db2.gz NVDGCCVWONFAIN-UHFFFAOYSA-N 1 1 205.276 3.000 40 30 BFEBMO SC1(S)CCC[N@@H+](Cc2ccccc2)C1 ZINC000031960423 183315684 /nfs/dbraw/zinc/31/56/84/183315684.db2.gz KSUUPZRGMYIMFE-UHFFFAOYSA-N 1 1 239.409 2.838 40 30 BFEBMO COc1ccc(C(C)=NNc2cc[nH+]cc2)cc1 ZINC000006317210 175045529 /nfs/dbraw/zinc/04/55/29/175045529.db2.gz OVWHGQIHBSJRIE-LFIBNONCSA-N 1 1 241.294 2.926 40 30 BFEBMO C[C@@H]1CC[C@H](C)[NH+]1CC#CC[N@@H+]1[C@H](C)CC[C@@H]1C ZINC000005742842 177186450 /nfs/dbraw/zinc/18/64/50/177186450.db2.gz ZOBJQBSGGXBNDB-GEEKYZPCSA-N 1 1 248.414 2.735 40 30 BFEBMO N#C[C@@H](C[NH+]1CCCCC1)c1ccccc1 ZINC000003633609 181054771 /nfs/dbraw/zinc/05/47/71/181054771.db2.gz XAAVYEVTYRGXRW-AWEZNQCLSA-N 1 1 214.312 2.780 40 30 BFEBMO O=C1C=C([NH2+]Nc2ccc([N+](=O)[O-])cc2)CCC1 ZINC000103919783 384788697 /nfs/dbraw/zinc/78/86/97/384788697.db2.gz KEDYRZLMUGGAQM-GXDHUFHOSA-N 1 1 247.254 2.506 40 30 BFEBMO CC(C)c1nc(Cl)c(C#N)c2c1C[N@@H+](C)CC2 ZINC000096509709 385244458 /nfs/dbraw/zinc/24/44/58/385244458.db2.gz NGJLCPBBZIONTB-UHFFFAOYSA-N 1 1 249.745 2.718 40 30 BFEBMO S[C@@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000003954597 385283223 /nfs/dbraw/zinc/28/32/23/385283223.db2.gz FAYCWBNEJGQOEO-GFCCVEGCSA-N 1 1 207.342 2.581 40 30 in-vitro BFEBMO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1ccc(Cl)nc1 ZINC000216714395 388584943 /nfs/dbraw/zinc/58/49/43/388584943.db2.gz KWQZBPXEJYTMPW-MNOVXSKESA-N 1 1 235.718 2.517 40 30 BFEBMO COc1ccc(C(C)=NNc2cc[nH+]cc2)cc1 ZINC000028467748 175046026 /nfs/dbraw/zinc/04/60/26/175046026.db2.gz OVWHGQIHBSJRIE-WJDWOHSUSA-N 1 1 241.294 2.926 40 30 BFEBMO CC[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C#N ZINC000253608328 523455099 /nfs/dbraw/zinc/45/50/99/523455099.db2.gz BIYUBPAZRFIARZ-ZIAGYGMSSA-N 1 1 214.312 2.668 40 30 BFEBMO C[N@@H+](Cc1ccccc1)[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016188627 136219525 /nfs/dbraw/zinc/21/95/25/136219525.db2.gz YNZIHLDKDXMMJM-ULNGMOCLSA-N 1 1 244.338 2.747 40 30 BFEBMO CC(=O)C1=C(C)CC[N@@H+](Cc2ccccc2)C1 ZINC000001705703 383925686 /nfs/dbraw/zinc/92/56/86/383925686.db2.gz WLMGBBHYWIMZIV-UHFFFAOYSA-N 1 1 229.323 2.798 40 30 BFEBMO C[N@@H+](Cc1ccccc1)[C@H]1CCC/C1=N/O ZINC000100986891 384661559 /nfs/dbraw/zinc/66/15/59/384661559.db2.gz JBVCHBVTPISFPV-BSHRGCEOSA-N 1 1 218.300 2.501 40 30 BFEBMO C=CCN1CC[C@@H]2[C@@H]1CC[N@H+]2Cc1cccs1 ZINC000096055796 166359072 /nfs/dbraw/zinc/35/90/72/166359072.db2.gz QHJSJLSTNBKPGM-UONOGXRCSA-N 1 1 248.395 2.583 40 30 BFEBMO C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2Cc1cccs1 ZINC000096055796 166359075 /nfs/dbraw/zinc/35/90/75/166359075.db2.gz QHJSJLSTNBKPGM-UONOGXRCSA-N 1 1 248.395 2.583 40 30 BFEBMO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2Cc1cccs1 ZINC000096055796 166359076 /nfs/dbraw/zinc/35/90/76/166359076.db2.gz QHJSJLSTNBKPGM-UONOGXRCSA-N 1 1 248.395 2.583 40 30 BFEBMO O=C1C=C([NH2+]Nc2ccc([N+](=O)[O-])cc2)CCC1 ZINC000016921663 342917217 /nfs/dbraw/zinc/91/72/17/342917217.db2.gz KEDYRZLMUGGAQM-UVTDQMKNSA-N 1 1 247.254 2.506 40 30 BFEBMO N#C[C@@H]1CCC[C@H]1[NH2+]Cc1ccc(Cl)nc1 ZINC000216714442 388584940 /nfs/dbraw/zinc/58/49/40/388584940.db2.gz KWQZBPXEJYTMPW-WDEREUQCSA-N 1 1 235.718 2.517 40 30 BFEBMO CC(C)(C)C1=CC[N@H+](C(C)(C)/C=N/O)CC1 ZINC000001584461 397917886 /nfs/dbraw/zinc/91/78/86/397917886.db2.gz MXZPCXFYMXSSPF-GXDHUFHOSA-N 1 1 224.348 2.903 40 30 BFEBMO C#CC[C@@H]1C[N@H+]2CC[C@@H]1[C@@H](c1ccccc1)C2 ZINC000223627265 166205480 /nfs/dbraw/zinc/20/54/80/166205480.db2.gz GMHYBUWLMCQRPO-OWCLPIDISA-N 1 1 225.335 2.745 40 30 BFEBMO C=CC[N@H+](Cc1ccccc1)[C@H]1CCCC1=O ZINC000034062651 166345696 /nfs/dbraw/zinc/34/56/96/166345696.db2.gz CJSUFXJULCLPMS-AWEZNQCLSA-N 1 1 229.323 2.796 40 30 BFEBMO C=CC[N@@H+](Cc1ccccc1)[C@H]1CCCC1=O ZINC000034062651 166345698 /nfs/dbraw/zinc/34/56/98/166345698.db2.gz CJSUFXJULCLPMS-AWEZNQCLSA-N 1 1 229.323 2.796 40 30 BFEBMO C=CCN1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1 ZINC000077028432 166357852 /nfs/dbraw/zinc/35/78/52/166357852.db2.gz MUDUFRFJYXOJGQ-IYBDPMFKSA-N 1 1 242.366 2.521 40 30 BFEBMO C=CC[N@H+]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1 ZINC000077028432 166357857 /nfs/dbraw/zinc/35/78/57/166357857.db2.gz MUDUFRFJYXOJGQ-IYBDPMFKSA-N 1 1 242.366 2.521 40 30 BFEBMO C=CC[N@@H+]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1 ZINC000077028432 166357859 /nfs/dbraw/zinc/35/78/59/166357859.db2.gz MUDUFRFJYXOJGQ-IYBDPMFKSA-N 1 1 242.366 2.521 40 30 BFEBMO C[C@H]1CCCC[N@H+]1Cc1ccc(C#N)cc1 ZINC000015417993 177076785 /nfs/dbraw/zinc/07/67/85/177076785.db2.gz OHJGSWZOTIBNTE-LBPRGKRZSA-N 1 1 214.312 2.933 40 30 BFEBMO C=CCn1c[nH+]c(-c2cccc(Cl)c2)c1N ZINC000100761289 323184965 /nfs/dbraw/zinc/18/49/65/323184965.db2.gz DMNAFVNQSDCRJE-UHFFFAOYSA-N 1 1 233.702 2.972 40 30 BFEBMO N#CC[C@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC000115680177 526481393 /nfs/dbraw/zinc/48/13/93/526481393.db2.gz KPASZXJUWNSDJQ-CQSZACIVSA-N 1 1 214.312 2.955 40 30 BFEBMO N#CC[C@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000115680177 526481395 /nfs/dbraw/zinc/48/13/95/526481395.db2.gz KPASZXJUWNSDJQ-CQSZACIVSA-N 1 1 214.312 2.955 40 30 BFEBMO CCCCCCCC[N@@H+]1CCNC[C@H]1C ZINC000100413423 398249387 /nfs/dbraw/zinc/24/93/87/398249387.db2.gz IIRUIBIYTGQFNM-CYBMUJFWSA-N 1 1 212.381 2.641 40 30 BFEBMO CCCCCCCC[N@H+]1CCNC[C@H]1C ZINC000100413423 398249388 /nfs/dbraw/zinc/24/93/88/398249388.db2.gz IIRUIBIYTGQFNM-CYBMUJFWSA-N 1 1 212.381 2.641 40 30 BFEBMO O=C1C=CC2=C3CC[C@@H]4CCC[C@@H]4[N@H+]3CCC2=C1 ZINC000377843638 344905238 /nfs/dbraw/zinc/90/52/38/344905238.db2.gz AFZUMYMXNCDSQR-NHYWBVRUSA-N 1 1 241.334 2.974 40 30 in-man BFEBMO C=CC[NH+](CC=C)Cc1ccc(Cl)nc1 ZINC000069221161 368336134 /nfs/dbraw/zinc/33/61/34/368336134.db2.gz HXVJBMSZKDPATD-UHFFFAOYSA-N 1 1 222.719 2.909 40 30 BFEBMO Cc1ccc(O)c([C@@H]2C[C@H](C#N)CC[N@@H+]2C)c1 ZINC000005567059 384120272 /nfs/dbraw/zinc/12/02/72/384120272.db2.gz YEGJVIHJYPGMMW-YPMHNXCESA-N 1 1 230.311 2.607 40 30 BFEBMO S[C@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000005485879 386811735 /nfs/dbraw/zinc/81/17/35/386811735.db2.gz FAYCWBNEJGQOEO-LBPRGKRZSA-N 1 1 207.342 2.581 40 30 in-vitro BFEBMO C[C@H]1CCC[N@@H+](Cc2ccc(C#N)cc2)C1 ZINC000008730518 177100059 /nfs/dbraw/zinc/10/00/59/177100059.db2.gz FYVFNHGWHAVRSX-LBPRGKRZSA-N 1 1 214.312 2.790 40 30 BFEBMO CC[C@@H]1CCCC[N@H+]1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016636837 136219728 /nfs/dbraw/zinc/21/97/28/136219728.db2.gz FVJURVRWXRJNLR-RWIAKKTCSA-N 1 1 236.359 2.880 40 30 BFEBMO CC[C@H]1CCCC[N@H+]1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016636840 136219882 /nfs/dbraw/zinc/21/98/82/136219882.db2.gz FVJURVRWXRJNLR-QCMVDPEJSA-N 1 1 236.359 2.880 40 30 BFEBMO O=CC[C@@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000034217393 344079003 /nfs/dbraw/zinc/07/90/03/344079003.db2.gz GFLCFWIJWNDRSA-AWEZNQCLSA-N 1 1 217.312 2.630 40 30 BFEBMO N[NH+]=C(c1ccccc1)c1cc(Cl)ccc1N ZINC000000546539 181183989 /nfs/dbraw/zinc/18/39/89/181183989.db2.gz WPRRWTZCKYTGRJ-LGMDPLHJSA-N 1 1 245.713 2.633 40 30 BFEBMO O=C1C=CC2=C3CC[C@@H]4CCC[C@H]4[N@H+]3CCC2=C1 ZINC000103283838 358039251 /nfs/dbraw/zinc/03/92/51/358039251.db2.gz AFZUMYMXNCDSQR-XHDPSFHLSA-N 1 1 241.334 2.974 40 30 in-man BFEBMO C[N@@H+](Cc1ccccc1)[C@@H]1CCC/C1=N/O ZINC000100986888 384661908 /nfs/dbraw/zinc/66/19/08/384661908.db2.gz JBVCHBVTPISFPV-NXXVSJRMSA-N 1 1 218.300 2.501 40 30 BFEBMO C=CC[N@H+](Cc1ccccc1)[C@@H]1CCCC1=O ZINC000034062650 166347614 /nfs/dbraw/zinc/34/76/14/166347614.db2.gz CJSUFXJULCLPMS-CQSZACIVSA-N 1 1 229.323 2.796 40 30 BFEBMO C=CC[N@@H+](Cc1ccccc1)[C@@H]1CCCC1=O ZINC000034062650 166347616 /nfs/dbraw/zinc/34/76/16/166347616.db2.gz CJSUFXJULCLPMS-CQSZACIVSA-N 1 1 229.323 2.796 40 30 BFEBMO C[C@H]1CCCC[NH+]1CC#CC[N@@H+]1CCCC[C@@H]1C ZINC000005742839 177073750 /nfs/dbraw/zinc/07/37/50/177073750.db2.gz DTWOOFHEPRSPPW-HOTGVXAUSA-N 1 1 248.414 2.739 40 30 BFEBMO O=C1C=CC2=C3CC[C@H]4CCC[C@@H]4[N@H+]3CCC2=C1 ZINC000377843637 344905215 /nfs/dbraw/zinc/90/52/15/344905215.db2.gz AFZUMYMXNCDSQR-ABAIWWIYSA-N 1 1 241.334 2.974 40 30 in-man BFEBMO CC(C)c1c(C#N)c(Cl)nc2c1C[N@@H+](C)CC2 ZINC000096511125 385250281 /nfs/dbraw/zinc/25/02/81/385250281.db2.gz ZHGJEIVTXYWXLG-UHFFFAOYSA-N 1 1 249.745 2.718 40 30 BFEBMO C=CC[N@@H+](Cc1ccccc1)[C@@H]1CCC[C@H]1O ZINC000226086248 166346035 /nfs/dbraw/zinc/34/60/35/166346035.db2.gz YLSYXVMTOUIBJH-HUUCEWRRSA-N 1 1 231.339 2.588 40 30 BFEBMO C[C@@H]1CCCC[NH+]1CC#CC[N@@H+]1CCCC[C@@H]1C ZINC000005742837 177074430 /nfs/dbraw/zinc/07/44/30/177074430.db2.gz DTWOOFHEPRSPPW-IYBDPMFKSA-N 1 1 248.414 2.739 40 30 BFEBMO C[C@@H]1CCCC[N@H+]1CC#CC[NH+]1CCCC[C@@H]1C ZINC000005742837 177074432 /nfs/dbraw/zinc/07/44/32/177074432.db2.gz DTWOOFHEPRSPPW-IYBDPMFKSA-N 1 1 248.414 2.739 40 30 BFEBMO C[C@@H]1CCCC[N@@H+]1CC#CC[NH+]1CCCC[C@@H]1C ZINC000005742837 177074434 /nfs/dbraw/zinc/07/44/34/177074434.db2.gz DTWOOFHEPRSPPW-IYBDPMFKSA-N 1 1 248.414 2.739 40 30 BFEBMO Nc1ccccc1C=[NH+]Nc1ccccc1 ZINC000004558956 342749036 /nfs/dbraw/zinc/74/90/36/342749036.db2.gz LCPNCBSCOIMOBC-GDNBJRDFSA-N 1 1 211.268 2.715 40 30 BFEBMO N#C[C@H](C[NH+]1CCCCC1)c1ccccc1 ZINC000003633608 181064125 /nfs/dbraw/zinc/06/41/25/181064125.db2.gz XAAVYEVTYRGXRW-CQSZACIVSA-N 1 1 214.312 2.780 40 30 BFEBMO C=C(C)C[N@@H+](Cc1ccccc1)CC(C)(C)O ZINC000117951907 368412541 /nfs/dbraw/zinc/41/25/41/368412541.db2.gz JZPPKUOGORHYBA-UHFFFAOYSA-N 1 1 233.355 2.836 40 30 BFEBMO C[C@@H]1C[C@H](C)C[N@@H+]([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)C1 ZINC000016608494 136219826 /nfs/dbraw/zinc/21/98/26/136219826.db2.gz APPXPFIAWDFJGB-JCXAMMAUSA-N 1 1 236.359 2.593 40 30 BFEBMO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1ccc(Cl)nc1 ZINC000216714492 342855361 /nfs/dbraw/zinc/85/53/61/342855361.db2.gz KWQZBPXEJYTMPW-QWRGUYRKSA-N 1 1 235.718 2.517 40 30 BFEBMO CC(C)(C)C1=CC[N@H+](C(C)(C)/C=N\O)CC1 ZINC000017140325 342921276 /nfs/dbraw/zinc/92/12/76/342921276.db2.gz MXZPCXFYMXSSPF-UVTDQMKNSA-N 1 1 224.348 2.903 40 30 BFEBMO CC[N@@H+](Cc1ccccc1)[C@@H]1CCC/C1=N/O ZINC000100977226 344418159 /nfs/dbraw/zinc/41/81/59/344418159.db2.gz OKFQZDBHSKZRMH-JNINTMOKSA-N 1 1 232.327 2.891 40 30 BFEBMO CCCCCCCCN1CCC[NH2+]CC1 ZINC000019366716 347516616 /nfs/dbraw/zinc/51/66/16/347516616.db2.gz QWPYZFDONNNPSU-UHFFFAOYSA-N 1 1 212.381 2.642 40 30 BFEBMO CCCCCCCC[N@@H+]1CCCNCC1 ZINC000019366716 347516619 /nfs/dbraw/zinc/51/66/19/347516619.db2.gz QWPYZFDONNNPSU-UHFFFAOYSA-N 1 1 212.381 2.642 40 30 BFEBMO CCCCCCCC[N@H+]1CCCNCC1 ZINC000019366716 347516621 /nfs/dbraw/zinc/51/66/21/347516621.db2.gz QWPYZFDONNNPSU-UHFFFAOYSA-N 1 1 212.381 2.642 40 30 BFEBMO Fc1ccccc1C=NNc1cc[nH+]cc1 ZINC000006402670 181010481 /nfs/dbraw/zinc/01/04/81/181010481.db2.gz CZRIWCITZIUORK-OQLLNIDSSA-N 1 1 215.231 2.667 40 30 BFEBMO Cc1ccc(O)c([C@@H]2C[C@@H](C#N)CC[N@@H+]2C)c1 ZINC000001588027 383910256 /nfs/dbraw/zinc/91/02/56/383910256.db2.gz YEGJVIHJYPGMMW-AAEUAGOBSA-N 1 1 230.311 2.607 40 30 BFEBMO CCCCCCCCC(=O)N1CC[NH+](C)CC1 ZINC000001732453 383931402 /nfs/dbraw/zinc/93/14/02/383931402.db2.gz FBLSADHLDNQWGN-UHFFFAOYSA-N 1 1 240.391 2.511 40 30 BFEBMO Cc1ccc(O)c([C@H]2C[C@H](C#N)CC[N@@H+]2C)c1 ZINC000005567060 384120096 /nfs/dbraw/zinc/12/00/96/384120096.db2.gz YEGJVIHJYPGMMW-DGCLKSJQSA-N 1 1 230.311 2.607 40 30 BFEBMO C[N@H+]1CCCC[C@@](C#N)(c2ccccc2)CC1 ZINC000001594084 173006987 /nfs/dbraw/zinc/00/69/87/173006987.db2.gz NAIUDPFISJVNOL-OAHLLOKOSA-N 1 1 228.339 2.954 40 30 BFEBMO C[N@H+]1CCCC[C@](C#N)(c2ccccc2)CC1 ZINC000005699644 173009404 /nfs/dbraw/zinc/00/94/04/173009404.db2.gz NAIUDPFISJVNOL-HNNXBMFYSA-N 1 1 228.339 2.954 40 30 BFEBMO C[C@@H]1CCC[N@@H+](Cc2ccc(C#N)cc2)C1 ZINC000008730519 176099224 /nfs/dbraw/zinc/09/92/24/176099224.db2.gz FYVFNHGWHAVRSX-GFCCVEGCSA-N 1 1 214.312 2.790 40 30 BFEBMO