smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCOC[C@H]([NH2+]CC)C(C)(C)C ZINC000103988461 185876571 /nfs/dbraw/zinc/87/65/71/185876571.db2.gz JBFIRUIVKLGFRT-HNNXBMFYSA-N 1 0 257.462 4.388 10 30 CIEERO CC(C)Cc1ccc([C@H](C)C(=[NH2+])Nc2ccc(O)cc2)cc1 ZINC000012725838 170505307 /nfs/dbraw/zinc/50/53/07/170505307.db2.gz QQIUJXHQZFWLHK-AWEZNQCLSA-N 1 0 296.414 4.383 10 30 CIEERO C=CC[C@@H]1Cc2c(Br)cccc2[C@H](CC=C)[NH2+]1 ZINC000021487002 171304692 /nfs/dbraw/zinc/30/46/92/171304692.db2.gz VKQGKOSWTAPJPJ-ABAIWWIYSA-N 1 0 292.220 4.157 10 30 CIEERO C=CCOc1ccccc1C[NH2+][C@@H](C)CCCCC ZINC000034991286 171917055 /nfs/dbraw/zinc/91/70/55/171917055.db2.gz MEWHRJJEDVWIJT-HNNXBMFYSA-N 1 0 261.409 4.310 10 30 CIEERO Cc1ccccc1[C@@H]([NH2+]CCCCC#N)c1ccccc1 ZINC000180428850 327805743 /nfs/dbraw/zinc/80/57/43/327805743.db2.gz OMMDAFJTGODSCL-IBGZPJMESA-N 1 0 278.399 4.368 10 30 CIEERO CC(C)[C@H]1CC[C@@H](C)C[C@H]1[NH2+]Cc1ccc(C#N)cc1 ZINC000036325566 330254018 /nfs/dbraw/zinc/25/40/18/330254018.db2.gz FUQIGKZHDMJKLL-ZTFGCOKTSA-N 1 0 270.420 4.109 10 30 CIEERO CC(C)Cc1ccc([C@H](C)[NH2+]Cc2ccc(C#N)o2)cc1 ZINC000135129938 334117093 /nfs/dbraw/zinc/11/70/93/334117093.db2.gz BBIUWISPWOKEJA-AWEZNQCLSA-N 1 0 282.387 4.201 10 30 CIEERO C[C@H]([NH2+][C@H]1CCC[C@@H](C#N)C1)c1ccc(F)c(Cl)c1 ZINC000248944689 334322420 /nfs/dbraw/zinc/32/24/20/334322420.db2.gz ZCANHLJTDRWNAD-LOWVWBTDSA-N 1 0 280.774 4.212 10 30 CIEERO C[C@H]([NH2+][C@@H]1CCC[C@@H](C#N)C1)c1cccc(Cl)c1 ZINC000248940388 334322464 /nfs/dbraw/zinc/32/24/64/334322464.db2.gz YSQCBNOIYCPJJZ-YWPYICTPSA-N 1 0 262.784 4.073 10 30 CIEERO C[C@H]([NH2+][C@@H]1CCC[C@H]1C#N)c1ccc2ccccc2c1 ZINC000251577415 334364732 /nfs/dbraw/zinc/36/47/32/334364732.db2.gz VPPLQWLPKMWAHB-DOPJRALCSA-N 1 0 264.372 4.183 10 30 CIEERO CCCCCCCO[C@H](c1ccc(F)cc1)[C@H](C)[NH3+] ZINC000103442748 185841295 /nfs/dbraw/zinc/84/12/95/185841295.db2.gz MWHAPPHRAIFKHQ-BBRMVZONSA-N 1 0 267.388 4.201 10 30 CIEERO CCCCCCCCN1CCC[C@H]1C[NH2+]CC(C)C ZINC000110465771 186296859 /nfs/dbraw/zinc/29/68/59/186296859.db2.gz SHEAVOACGLSXGS-KRWDZBQOSA-N 1 0 268.489 4.057 10 30 CIEERO C=C(C)Cn1c(CCC[NH+]2CCCCC2)nc2ccccc21 ZINC000021783159 171322504 /nfs/dbraw/zinc/32/25/04/171322504.db2.gz YXMWVAKRXWDACK-UHFFFAOYSA-N 1 0 297.446 4.031 10 30 CIEERO C1CCC(N/C(=[NH+]/C2CCCCC2)N2CCCCC2)CC1 ZINC000027199629 171509906 /nfs/dbraw/zinc/50/99/06/171509906.db2.gz PGYKBNKNVQGRIC-UHFFFAOYSA-N 1 0 291.483 4.083 10 30 CIEERO C#CCOc1ccc2ccccc2c1C[NH2+]C(C)(C)CC ZINC000045946019 175387948 /nfs/dbraw/zinc/38/79/48/175387948.db2.gz UVJDTDSFIXMMMI-UHFFFAOYSA-N 1 0 281.399 4.130 10 30 CIEERO CC(C)c1ccc([C@H](C)[NH2+]CCCSCC#N)cc1 ZINC000080722060 260318445 /nfs/dbraw/zinc/31/84/45/260318445.db2.gz RLZCFFVWCIOZIN-AWEZNQCLSA-N 1 0 276.449 4.107 10 30 CIEERO CC(C)(CCC#N)C[NH2+][C@@H](c1ccco1)c1ccccc1 ZINC000229683649 333307717 /nfs/dbraw/zinc/30/77/17/333307717.db2.gz HVALWTNCQQKQDZ-QGZVFWFLSA-N 1 0 282.387 4.289 10 30 CIEERO N#C[C@@H]1CCC[C@H]1[NH2+]Cc1cc(-c2ccccc2)cs1 ZINC000061892688 333475064 /nfs/dbraw/zinc/47/50/64/333475064.db2.gz ANTQXIFSRGGXPC-WMLDXEAASA-N 1 0 282.412 4.197 10 30 CIEERO CC[C@@H]([NH2+][C@@H]1CCCCC[C@@H]1C#N)c1ccccc1 ZINC000054829228 522921316 /nfs/dbraw/zinc/92/13/16/522921316.db2.gz JOBZQYIJGIPKKD-BRWVUGGUSA-N 1 0 256.393 4.200 10 30 CIEERO CC[C@@H]([NH2+][C@H]1CCCCC[C@@H]1C#N)c1cccs1 ZINC000054827057 522946172 /nfs/dbraw/zinc/94/61/72/522946172.db2.gz WCLDWTFHDYEZKZ-MCIONIFRSA-N 1 0 262.422 4.261 10 30 CIEERO C#CCOc1cccc(C[NH2+]CCCCCCCC)c1 ZINC000100678929 185722717 /nfs/dbraw/zinc/72/27/17/185722717.db2.gz XERYWGCOFDTYEB-UHFFFAOYSA-N 1 0 273.420 4.149 10 30 CIEERO CCCCCCCC(CC)(CC)C[NH2+]CCOC ZINC000110465188 186297376 /nfs/dbraw/zinc/29/73/76/186297376.db2.gz QSQJBCYRNOVWAZ-UHFFFAOYSA-N 1 0 257.462 4.389 10 30 CIEERO C=CCOc1ccc2ccccc2c1C[NH2+]C1CCCC1 ZINC000006313008 170190114 /nfs/dbraw/zinc/19/01/14/170190114.db2.gz TWUVPCFRQNQDBE-UHFFFAOYSA-N 1 0 281.399 4.437 10 30 CIEERO CCC[C@@H]([NH2+]CC#Cc1ccccc1)c1ccccc1 ZINC000020476645 171220766 /nfs/dbraw/zinc/22/07/66/171220766.db2.gz YUWPKFVITMXYMC-LJQANCHMSA-N 1 0 263.384 4.169 10 30 CIEERO C=CCOc1ccc(C[NH2+]C[C@H](C)c2ccccc2)cc1 ZINC000020547015 171244364 /nfs/dbraw/zinc/24/43/64/171244364.db2.gz GYIGPYUGPLKEPY-INIZCTEOSA-N 1 0 281.399 4.145 10 30 CIEERO C=CC[NH2+][C@H](c1ccccc1)c1cc(C)ccc1C ZINC000021038654 171293053 /nfs/dbraw/zinc/29/30/53/171293053.db2.gz LYZLYGXWIFFSEB-GOSISDBHSA-N 1 0 251.373 4.168 10 30 CIEERO CCCCCC[C@H](C)[NH2+]Cc1ccccc1OCC#N ZINC000034991510 171918222 /nfs/dbraw/zinc/91/82/22/171918222.db2.gz XVHLQBYZIDHXCK-HNNXBMFYSA-N 1 0 274.408 4.037 10 30 CIEERO Cc1ccc2[nH+]ccc(Nc3ccc(C#N)cc3)c2c1 ZINC000041054801 174464740 /nfs/dbraw/zinc/46/47/40/174464740.db2.gz SVILTWUANVXFOB-UHFFFAOYSA-N 1 0 259.312 4.159 10 30 CIEERO C#CCOc1ccc([C@H](C)[NH2+][C@H](C)c2ccc(C)o2)cc1 ZINC000158123417 260876979 /nfs/dbraw/zinc/87/69/79/260876979.db2.gz MQSXNEAWTVCMRY-LSDHHAIUSA-N 1 0 283.371 4.012 10 30 CIEERO CC1(C)C[C@@H]([NH2+]Cc2ccc(C#N)s2)c2ccccc2O1 ZINC000153034576 261072361 /nfs/dbraw/zinc/07/23/61/261072361.db2.gz FQUVYXOFZVWTMU-OAHLLOKOSA-N 1 0 298.411 4.012 10 30 CIEERO CC[C@H](CC#N)[NH2+][C@@H](C)[C@@H](C)c1nc2ccccc2s1 ZINC000192730642 262209454 /nfs/dbraw/zinc/20/94/54/262209454.db2.gz VMVHZVLEFQGRRZ-FRRDWIJNSA-N 1 0 287.432 4.070 10 30 CIEERO Cc1ccc([C@H](C)[NH2+]Cc2cc(C#N)cs2)c(C)c1 ZINC000093492430 265183226 /nfs/dbraw/zinc/18/32/26/265183226.db2.gz OGERFIGBKROXQF-ZDUSSCGKSA-N 1 0 270.401 4.087 10 30 CIEERO CC[C@H]([NH2+][C@@H]1CCC[C@H]1C#N)c1ccc(Cl)cc1 ZINC000251030112 329924059 /nfs/dbraw/zinc/92/40/59/329924059.db2.gz ABDNQMNHUXSOIG-AEGPPILISA-N 1 0 262.784 4.073 10 30 CIEERO C=CCCCCC[N@@H+]1CCCC[C@H]1c1nccs1 ZINC000193324573 333247873 /nfs/dbraw/zinc/24/78/73/333247873.db2.gz USKXFXGBXSHUDI-AWEZNQCLSA-N 1 0 264.438 4.417 10 30 CIEERO CC(C)(C#N)c1ccccc1C[N@@H+]1CCC[C@@H]1c1ccco1 ZINC000135235680 334120564 /nfs/dbraw/zinc/12/05/64/334120564.db2.gz QJQAFRDYRJUGIF-QGZVFWFLSA-N 1 0 294.398 4.418 10 30 CIEERO CC(C)c1ccc([C@H](C)[NH2+][C@H]2CCC[C@H]2C#N)cc1 ZINC000250570903 334346374 /nfs/dbraw/zinc/34/63/74/334346374.db2.gz JFKIWJQXHUPSSA-JQFCIGGWSA-N 1 0 256.393 4.153 10 30 CIEERO C[C@H](CC(C)(C)c1ccccc1)[NH2+][C@H]1CCC[C@H]1C#N ZINC000251556382 334364017 /nfs/dbraw/zinc/36/40/17/334364017.db2.gz LZGUORGOUWPEON-VYDXJSESSA-N 1 0 270.420 4.025 10 30 CIEERO CC1(C)C[C@@H]([NH2+]Cc2cc(C#N)cs2)c2ccccc2O1 ZINC000153034781 334548382 /nfs/dbraw/zinc/54/83/82/334548382.db2.gz XFWCYXWVWSCJFL-OAHLLOKOSA-N 1 0 298.411 4.012 10 30 CIEERO C=CC[C@@H]1CC=C[C@@H](c2ccccc2)[N@@H+]1CC1CCOCC1 ZINC000055361009 519109492 /nfs/dbraw/zinc/10/94/92/519109492.db2.gz VSKBGSDQJPPGFD-UXHICEINSA-N 1 0 297.442 4.361 10 30 CIEERO CCCCCCC[C@@H]([NH3+])c1ccc(OC)c(OC)c1 ZINC000059082368 520066465 /nfs/dbraw/zinc/06/64/65/520066465.db2.gz JFVMYVPWLCWIEZ-CQSZACIVSA-N 1 0 265.397 4.064 10 30 CIEERO Cc1cc([C@@H](C)[NH2+][C@@H]2CCCC[C@@H]2C#N)c(C)s1 ZINC000054826850 525472222 /nfs/dbraw/zinc/47/22/22/525472222.db2.gz RQTBMJQENRQYOF-UXIGCNINSA-N 1 0 262.422 4.098 10 30 CIEERO N#C[C@H]1CCCC[C@@H]1[NH2+]CCc1ccc(Cl)cc1Cl ZINC000054823776 526512299 /nfs/dbraw/zinc/51/22/99/526512299.db2.gz SCCKLBWTNYJDNC-DOMZBBRYSA-N 1 0 297.229 4.208 10 30 CIEERO N#C[C@H]1CCCC[C@H]1[NH2+]CCc1ccc(Cl)cc1Cl ZINC000054823775 526512448 /nfs/dbraw/zinc/51/24/48/526512448.db2.gz SCCKLBWTNYJDNC-IUODEOHRSA-N 1 0 297.229 4.208 10 30 CIEERO CCCCCCCCCCCC[N+](C)(C)CCCO ZINC000059271415 717131469 /nfs/dbraw/zinc/13/14/69/717131469.db2.gz OQKFOMLUQPERBK-UHFFFAOYSA-N 1 0 272.497 4.366 10 30 CIEERO CCCCCCCC1(C[NH2+]C(C)C)CCOCC1 ZINC000103749061 185857077 /nfs/dbraw/zinc/85/70/77/185857077.db2.gz HNNZDJIBJRELMV-UHFFFAOYSA-N 1 0 255.446 4.142 10 30 CIEERO CCCCCCCO[C@@]1(C[NH2+]C)CCC[C@H](C)C1 ZINC000103981717 185873855 /nfs/dbraw/zinc/87/38/55/185873855.db2.gz PSHQGFIPDJJLRS-HOTGVXAUSA-N 1 0 255.446 4.142 10 30 CIEERO C=CCOc1ccc2ccccc2c1C[NH2+][C@@H](C)CC ZINC000006356008 170195300 /nfs/dbraw/zinc/19/53/00/170195300.db2.gz QQKBDNAOSRRTSA-AWEZNQCLSA-N 1 0 269.388 4.293 10 30 CIEERO C=CC[C@H]1[NH2+][C@@H](CC=C)Cc2c(Br)cccc21 ZINC000021487000 171304587 /nfs/dbraw/zinc/30/45/87/171304587.db2.gz VKQGKOSWTAPJPJ-XHDPSFHLSA-N 1 0 292.220 4.157 10 30 CIEERO C[C@@H](NC1=[NH+]C[C@H](C)S1)c1ccc(Cl)cc1Cl ZINC000035287077 172105220 /nfs/dbraw/zinc/10/52/20/172105220.db2.gz NFRWAYBGBLSIOY-JGVFFNPUSA-N 1 0 289.231 4.135 10 30 CIEERO CCCC[C@]1(OC(C)=O)C=CC(/[NH+]=C/c2ccccc2)=CC1 ZINC000071791664 176263542 /nfs/dbraw/zinc/26/35/42/176263542.db2.gz SNIONAKUPFYCRJ-AZGFIHASSA-N 1 0 297.398 4.441 10 30 CIEERO C[C@@H]([NH2+]CCCC(C)(C)C#N)c1ccc(Cl)s1 ZINC000087597640 260191745 /nfs/dbraw/zinc/19/17/45/260191745.db2.gz BCYAONXXEMVXME-SNVBAGLBSA-N 1 0 270.829 4.382 10 30 CIEERO C=C(C)C[N@H+]1CCC[C@@H](c2nc(C(C)C)cs2)C1 ZINC000127706203 264263643 /nfs/dbraw/zinc/26/36/43/264263643.db2.gz XRDMJTVUOCXYKP-CYBMUJFWSA-N 1 0 264.438 4.022 10 30 CIEERO C#CCOc1ccc([C@@H](C)[NH2+][C@@H](C)c2cccs2)cc1 ZINC000178174895 329196005 /nfs/dbraw/zinc/19/60/05/329196005.db2.gz OMNZLNDHUIJYSW-KGLIPLIRSA-N 1 0 285.412 4.172 10 30 CIEERO C#CCOc1ccc([C@@H](C)[NH2+][C@H](C)c2cccs2)cc1 ZINC000178174916 329196076 /nfs/dbraw/zinc/19/60/76/329196076.db2.gz OMNZLNDHUIJYSW-ZIAGYGMSSA-N 1 0 285.412 4.172 10 30 CIEERO N#C[C@H]1CCC[C@H]1NC(c1ccccc1)c1ccccc1 ZINC000054824805 330242354 /nfs/dbraw/zinc/24/23/54/330242354.db2.gz UKGVCEZQROMCLG-QZTJIDSGSA-N 1 0 276.383 4.058 10 30 CIEERO Cc1ccc2c(c1)[C@H]([NH2+][C@H](C)c1ccc(C#N)cc1)[C@H](C)C2 ZINC000245722967 334215185 /nfs/dbraw/zinc/21/51/85/334215185.db2.gz OZFFGGBSLIQMRT-STXHMFSFSA-N 1 0 290.410 4.451 10 30 CIEERO C[C@H]([NH2+][C@H]1CCC[C@@H](C#N)C1)c1cccc(Cl)c1 ZINC000248940391 334322330 /nfs/dbraw/zinc/32/23/30/334322330.db2.gz YSQCBNOIYCPJJZ-ZOWXZIJZSA-N 1 0 262.784 4.073 10 30 CIEERO CCCCCCCC[NH2+]C[C@H](c1ccccc1)N(C)C ZINC000059055438 520035214 /nfs/dbraw/zinc/03/52/14/520035214.db2.gz AQJOGMVSCCUJKW-GOSISDBHSA-N 1 0 276.468 4.239 10 30 CIEERO C[C@@H]([NH3+])c1ccc(Oc2ccc(C#N)cc2)c(Cl)c1 ZINC000061699144 525027751 /nfs/dbraw/zinc/02/77/51/525027751.db2.gz ZJZDKUVHSYSDOM-SNVBAGLBSA-N 1 0 272.735 4.024 10 30 CIEERO C[C@H]1CCCC[C@@H]1C[NH2+][C@@H](CC#N)c1ccccc1 ZINC000055018493 526254898 /nfs/dbraw/zinc/25/48/98/526254898.db2.gz LIIYVRKIPCTKOO-UAGQMJEPSA-N 1 0 256.393 4.057 10 30 CIEERO Cc1ccc(C2(C#N)CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000098210070 567911587 /nfs/dbraw/zinc/91/15/87/567911587.db2.gz JRHAJGZTNOPKOS-UHFFFAOYSA-N 1 0 290.410 4.052 10 30 CIEERO CCCCCCCCCCCC[N+](C)(C)C[C@H]1CO1 ZINC000118252651 717150015 /nfs/dbraw/zinc/15/00/15/717150015.db2.gz JJNQYHPVRMBMBC-KRWDZBQOSA-N 1 0 270.481 4.383 10 30 CIEERO C#CCOc1ccc(C[NH2+]CCCCCCCC)cc1 ZINC000100678927 185722345 /nfs/dbraw/zinc/72/23/45/185722345.db2.gz DKIRGWILNCEDHA-UHFFFAOYSA-N 1 0 273.420 4.149 10 30 CIEERO C=CC[C@@H](Cc1c(C)cc(C(C)(C)C)cc1C)[NH2+]C ZINC000103939511 185864952 /nfs/dbraw/zinc/86/49/52/185864952.db2.gz KCAJOWNEORQEPS-INIZCTEOSA-N 1 0 259.437 4.308 10 30 CIEERO CCCCCCCOCc1occc1C[NH2+]C(C)C ZINC000104090773 185893692 /nfs/dbraw/zinc/89/36/92/185893692.db2.gz CQXKJGBOMUPLHO-UHFFFAOYSA-N 1 0 267.413 4.265 10 30 CIEERO CCCCCCCC[N@@H+]1C[C@@H](CC)NC[C@@H]1C(C)C ZINC000106169284 186104360 /nfs/dbraw/zinc/10/43/60/186104360.db2.gz VSJMHHGJIZAQCZ-IAGOWNOFSA-N 1 0 268.489 4.055 10 30 CIEERO CCCCCCCC[C@@H](Cc1csc(C)n1)[NH2+]C ZINC000108618139 186224280 /nfs/dbraw/zinc/22/42/80/186224280.db2.gz OPWWQVPVORIBLK-AWEZNQCLSA-N 1 0 268.470 4.333 10 30 CIEERO C=CCOc1cccc(C[NH2+][C@H](C)c2ccccc2)c1 ZINC000006587454 170216858 /nfs/dbraw/zinc/21/68/58/170216858.db2.gz OBTMXLXBLVSWFE-OAHLLOKOSA-N 1 0 267.372 4.102 10 30 CIEERO C#CCOc1ccccc1C[NH2+]C[C@H](CC)CCCC ZINC000020545613 171243654 /nfs/dbraw/zinc/24/36/54/171243654.db2.gz XLKYSWZTFLWKIP-MRXNPFEDSA-N 1 0 273.420 4.005 10 30 CIEERO CCC[NH+](CCC)[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1C#N ZINC000037145889 172983600 /nfs/dbraw/zinc/98/36/00/172983600.db2.gz FGGMKDJYDLIKDD-BZUAXINKSA-N 1 0 264.457 4.463 10 30 CIEERO C[C@H]([NH2+]CCCC(C)(C)C#N)c1ccc(Cl)s1 ZINC000087597638 260191958 /nfs/dbraw/zinc/19/19/58/260191958.db2.gz BCYAONXXEMVXME-JTQLQIEISA-N 1 0 270.829 4.382 10 30 CIEERO CC1(C)C[C@H]([NH2+]Cc2ccc(C#N)s2)c2ccccc2O1 ZINC000153034481 261072515 /nfs/dbraw/zinc/07/25/15/261072515.db2.gz FQUVYXOFZVWTMU-HNNXBMFYSA-N 1 0 298.411 4.012 10 30 CIEERO C[C@H]([NH2+]CCCSCC#N)c1ccc2ccccc2c1 ZINC000181513017 261899953 /nfs/dbraw/zinc/89/99/53/261899953.db2.gz GBAXASKMJVSXGX-AWEZNQCLSA-N 1 0 284.428 4.137 10 30 CIEERO CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[NH2+]Cc1ccc(C#N)cc1 ZINC000218483158 333132621 /nfs/dbraw/zinc/13/26/21/333132621.db2.gz FUQIGKZHDMJKLL-JLSDUUJJSA-N 1 0 270.420 4.109 10 30 CIEERO C[C@H]([NH2+][C@H]1CCC[C@H](C#N)C1)c1ccc(Cl)s1 ZINC000185770803 333148518 /nfs/dbraw/zinc/14/85/18/333148518.db2.gz PXSUQLHBBGJQOK-DCAQKATOSA-N 1 0 268.813 4.134 10 30 CIEERO CC(C)(CCC#N)C[NH2+][C@H](c1ccco1)c1ccccc1 ZINC000229683656 333307763 /nfs/dbraw/zinc/30/77/63/333307763.db2.gz HVALWTNCQQKQDZ-KRWDZBQOSA-N 1 0 282.387 4.289 10 30 CIEERO C[C@H]([NH2+]Cc1ccc(F)c(C#N)c1)c1cccc(Cl)c1 ZINC000136223499 334149807 /nfs/dbraw/zinc/14/98/07/334149807.db2.gz ZJFHKPCDPHJVME-NSHDSACASA-N 1 0 288.753 4.202 10 30 CIEERO CC(C)c1ccc([C@H](C)[NH2+][C@@H]2CCC[C@H]2C#N)cc1 ZINC000250570906 334346424 /nfs/dbraw/zinc/34/64/24/334346424.db2.gz JFKIWJQXHUPSSA-RRQGHBQHSA-N 1 0 256.393 4.153 10 30 CIEERO Cc1cc([C@H](C)[NH2+][C@H]2CCCC[C@@H]2C#N)c(C)s1 ZINC000054826855 525529640 /nfs/dbraw/zinc/52/96/40/525529640.db2.gz RQTBMJQENRQYOF-LNSITVRQSA-N 1 0 262.422 4.098 10 30 CIEERO CCCCC[C@H](C[N+](C)(C)C)C(=O)/C=C\c1ccccc1 ZINC000033920700 717123425 /nfs/dbraw/zinc/12/34/25/717123425.db2.gz DELWKBXATAWMQG-KGUUONHRSA-N 1 0 288.455 4.172 10 30 CIEERO CCC[N+](/C=C\C(=O)c1ccccc1)(CCC)CCC ZINC000108693193 717147592 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CC(C)CCC[C@H](C)[NH2+][C@H](C)c1cccc(C#N)c1 ZINC000037231885 173051754 /nfs/dbraw/zinc/05/17/54/173051754.db2.gz NLHPSWBMWCNOFD-LSDHHAIUSA-N 1 0 258.409 4.424 10 30 CIEERO Cc1cccc([C@@H](C)[NH2+]CCCCC(C)(C)C#N)c1 ZINC000235193144 260407748 /nfs/dbraw/zinc/40/77/48/260407748.db2.gz KTQOHRRCSKKLMV-OAHLLOKOSA-N 1 0 258.409 4.366 10 30 CIEERO CC[C@H](CC#N)[NH2+][C@H](C)[C@@H](C)c1nc2ccccc2s1 ZINC000192730675 262209636 /nfs/dbraw/zinc/20/96/36/262209636.db2.gz VMVHZVLEFQGRRZ-JHJVBQTASA-N 1 0 287.432 4.070 10 30 CIEERO Cc1ccccc1[C@H]([NH2+]CCCCC#N)c1ccccc1 ZINC000180428831 327805779 /nfs/dbraw/zinc/80/57/79/327805779.db2.gz OMMDAFJTGODSCL-LJQANCHMSA-N 1 0 278.399 4.368 10 30 CIEERO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1[NH2+]Cc1ccc(C#N)cc1 ZINC000036325568 330254171 /nfs/dbraw/zinc/25/41/71/330254171.db2.gz FUQIGKZHDMJKLL-FHLIZLRMSA-N 1 0 270.420 4.109 10 30 CIEERO C[C@H]([NH2+]CCCCC(C)(C)C#N)c1cccs1 ZINC000235506936 333370244 /nfs/dbraw/zinc/37/02/44/333370244.db2.gz KAFWSSUBXKBZIP-LBPRGKRZSA-N 1 0 250.411 4.119 10 30 CIEERO C[C@H](CC(C)(C)c1ccccc1)[NH2+][C@@H]1CCC[C@H]1C#N ZINC000251556372 334364214 /nfs/dbraw/zinc/36/42/14/334364214.db2.gz LZGUORGOUWPEON-HLLBOEOZSA-N 1 0 270.420 4.025 10 30 CIEERO C#CC[C@H]([NH2+]CCC)C(CC)(CC)c1ccccc1 ZINC000062783977 518339760 /nfs/dbraw/zinc/33/97/60/518339760.db2.gz LIINARHNXXJTAB-KRWDZBQOSA-N 1 0 257.421 4.136 10 30 CIEERO C=C[C@@H](C)Oc1ccc(C[NH2+]CC(C)C)cc1Cl ZINC000062730425 519293587 /nfs/dbraw/zinc/29/35/87/519293587.db2.gz RBBLHLPQIKMOQU-GFCCVEGCSA-N 1 0 267.800 4.039 10 30 CIEERO CC#CC[C@@H]([NH2+]CCC)c1cccc2ccccc21 ZINC000054439416 519347087 /nfs/dbraw/zinc/34/70/87/519347087.db2.gz AHABXFOVFBONAF-GOSISDBHSA-N 1 0 251.373 4.294 10 30 CIEERO C[C@@H]1CCCC[C@H]1[N@H+](C)[C@@H](CC#N)c1ccccc1 ZINC000055020595 524162846 /nfs/dbraw/zinc/16/28/46/524162846.db2.gz OSQISLHGFZRTNF-OIISXLGYSA-N 1 0 256.393 4.152 10 30 CIEERO O=[N+](Cc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000003172528 567852092 /nfs/dbraw/zinc/85/20/92/567852092.db2.gz SXMQICZAXVOGSW-SXGWCWSVSA-N 1 0 266.127 4.254 10 30 CIEERO C[C@H]1/C(=N\O)C[C@@H](c2ccccc2)[N@@H+](C)[C@@H]1c1ccccc1 ZINC000100398695 567913117 /nfs/dbraw/zinc/91/31/17/567913117.db2.gz WRZFUOOSXMQGBT-FMTKACEISA-N 1 0 294.398 4.271 10 30 CIEERO C#CCOc1ccccc1C[NH2+]C(C)(C)CC(C)(C)C ZINC000037100610 570411371 /nfs/dbraw/zinc/41/13/71/570411371.db2.gz DOEBUSXSQSCHHM-UHFFFAOYSA-N 1 0 273.420 4.003 10 30 CIEERO CCCCCCCCCCOCCC[N+](C)(C)C ZINC000137463911 717151392 /nfs/dbraw/zinc/15/13/92/717151392.db2.gz CVHIIIWPOPXOOS-UHFFFAOYSA-N 1 0 258.470 4.240 10 30 CIEERO CCCCCCCCCn1c2ccccc2nc1CC[NH3+] ZINC000104065200 185891245 /nfs/dbraw/zinc/89/12/45/185891245.db2.gz QVCKWVFATKDQQQ-UHFFFAOYSA-N 1 0 287.451 4.288 10 30 CIEERO C=CCOc1cccc(C[NH2+][C@@H](C)c2ccccc2)c1 ZINC000006586026 170216350 /nfs/dbraw/zinc/21/63/50/170216350.db2.gz OBTMXLXBLVSWFE-HNNXBMFYSA-N 1 0 267.372 4.102 10 30 CIEERO C#CCOc1ccccc1C[NH2+]C[C@@H](CC)CCCC ZINC000020545614 171243727 /nfs/dbraw/zinc/24/37/27/171243727.db2.gz XLKYSWZTFLWKIP-INIZCTEOSA-N 1 0 273.420 4.005 10 30 CIEERO CCc1ccc([C@H](C)[NH2+]Cc2cc(C#N)cs2)cc1 ZINC000093492065 265182229 /nfs/dbraw/zinc/18/22/29/265182229.db2.gz ZGOMCDFYGPCWED-LBPRGKRZSA-N 1 0 270.401 4.033 10 30 CIEERO Cc1ccc([C@@H](C)[NH2+]Cc2cc(C#N)cs2)c(C)c1 ZINC000093492429 265182955 /nfs/dbraw/zinc/18/29/55/265182955.db2.gz OGERFIGBKROXQF-CYBMUJFWSA-N 1 0 270.401 4.087 10 30 CIEERO C=CCC[C@H]([NH2+][C@H]1CCC[C@@H](C(F)(F)F)C1)C1CC1 ZINC000245914407 327425259 /nfs/dbraw/zinc/42/52/59/327425259.db2.gz FDIGPOUFQXXQON-RDBSUJKOSA-N 1 0 275.358 4.442 10 30 CIEERO C[C@H]([NH2+]CC#Cc1ccccc1)c1ccc(Cl)cc1 ZINC000051814320 328635215 /nfs/dbraw/zinc/63/52/15/328635215.db2.gz GDEMASYOLSSQJQ-AWEZNQCLSA-N 1 0 269.775 4.042 10 30 CIEERO N#C[C@H]1CCC[C@@H]1NC(c1ccccc1)c1ccccc1 ZINC000054824806 330242369 /nfs/dbraw/zinc/24/23/69/330242369.db2.gz UKGVCEZQROMCLG-MSOLQXFVSA-N 1 0 276.383 4.058 10 30 CIEERO C[C@@H]([NH2+]Cc1ccc(F)c(C#N)c1)c1ccc(Cl)cc1 ZINC000160541624 330867060 /nfs/dbraw/zinc/86/70/60/330867060.db2.gz MHHJNJIUUDFPQJ-LLVKDONJSA-N 1 0 288.753 4.202 10 30 CIEERO C[C@H]([NH2+][C@@H]1CCC[C@H](C#N)C1)c1ccc(F)c(Cl)c1 ZINC000185796503 333148947 /nfs/dbraw/zinc/14/89/47/333148947.db2.gz ZCANHLJTDRWNAD-GMXVVIOVSA-N 1 0 280.774 4.212 10 30 CIEERO C[C@@H]([NH2+]CCCCC(C)(C)C#N)c1cccs1 ZINC000235193619 333366486 /nfs/dbraw/zinc/36/64/86/333366486.db2.gz KAFWSSUBXKBZIP-GFCCVEGCSA-N 1 0 250.411 4.119 10 30 CIEERO CC(C)c1ccc([C@H](C)[NH2+][C@H]2CCC[C@@H]2C#N)cc1 ZINC000061890997 333474803 /nfs/dbraw/zinc/47/48/03/333474803.db2.gz JFKIWJQXHUPSSA-XKQJLSEDSA-N 1 0 256.393 4.153 10 30 CIEERO C[C@H]([NH2+][C@H]1CCC[C@H]1C#N)c1ccc2ccccc2c1 ZINC000251577427 334364661 /nfs/dbraw/zinc/36/46/61/334364661.db2.gz VPPLQWLPKMWAHB-KKXDTOCCSA-N 1 0 264.372 4.183 10 30 CIEERO C=C(Cl)COc1cc(F)ccc1[C@@H](C)[NH2+]CCC ZINC000062747357 518651033 /nfs/dbraw/zinc/65/10/33/518651033.db2.gz RKFZYAKHVKQIJG-LLVKDONJSA-N 1 0 271.763 4.018 10 30 CIEERO CC(C)CCC[C@@H](C)[NH2+][C@H](CC#N)c1ccccc1 ZINC000055017951 519645712 /nfs/dbraw/zinc/64/57/12/519645712.db2.gz IAOXYKRBSFQUOL-NVXWUHKLSA-N 1 0 258.409 4.446 10 30 CIEERO CC[NH2+][C@H](CC)c1ccc(-c2ccc(C#N)s2)cc1 ZINC000050267015 520185125 /nfs/dbraw/zinc/18/51/25/520185125.db2.gz FIAJAABFPRKPBD-OAHLLOKOSA-N 1 0 270.401 4.347 10 30 CIEERO CCC(CC)C[N@H+](CC)[C@H](CC#N)c1ccccc1 ZINC000055020387 521524145 /nfs/dbraw/zinc/52/41/45/521524145.db2.gz DSYUJVQVCMSNKD-QGZVFWFLSA-N 1 0 258.409 4.399 10 30 CIEERO Cc1c2ccccc2sc1[C@H](C)[NH2+]C[C@@H](C)C#N ZINC000054181217 525991316 /nfs/dbraw/zinc/99/13/16/525991316.db2.gz YVKLTVCILXVAAN-JQWIXIFHSA-N 1 0 258.390 4.020 10 30 CIEERO CCC[NH+](CCC)[C@@H]1CCc2ccc3[nH]c(C#N)cc3c2C1 ZINC000003792458 560189518 /nfs/dbraw/zinc/18/95/18/560189518.db2.gz WDDZPZKGLZNGEH-MRXNPFEDSA-N 1 0 295.430 4.019 10 30 in-vitro CIEERO CCCCCCCCCCN(CCC)CC[NH2+]C ZINC000104182494 185918519 /nfs/dbraw/zinc/91/85/19/185918519.db2.gz WIHDJLFXQSZWMY-UHFFFAOYSA-N 1 0 256.478 4.059 10 30 CIEERO CCCCCCCCCN(C)c1cccc(C[NH3+])c1 ZINC000110108063 186285747 /nfs/dbraw/zinc/28/57/47/186285747.db2.gz LBYSMJOZHNEHTF-UHFFFAOYSA-N 1 0 262.441 4.332 10 30 CIEERO CC1CC[NH+]([C@@H]2C[C@H](C(C)(C)C)CC[C@@H]2C#N)CC1 ZINC000037145545 172983643 /nfs/dbraw/zinc/98/36/43/172983643.db2.gz WUNIYICYAHKQDN-BZUAXINKSA-N 1 0 262.441 4.073 10 30 CIEERO Cc1ccc2c(c1)[C@H]([NH2+][C@@H](C)c1cccc(C#N)c1)[C@H](C)C2 ZINC000180230038 260096084 /nfs/dbraw/zinc/09/60/84/260096084.db2.gz BOUWKWIYXYHVRZ-QEEYODRMSA-N 1 0 290.410 4.451 10 30 CIEERO CC(C)(CCC#N)C[NH2+][C@H]1CC(C)(C)Oc2ccccc21 ZINC000152997560 327567905 /nfs/dbraw/zinc/56/79/05/327567905.db2.gz KFTZXGNTNMBJJH-HNNXBMFYSA-N 1 0 286.419 4.208 10 30 CIEERO CCc1ccc([C@@H]2CCCC[N@@H+]2CCCSCC#N)o1 ZINC000173899090 329153354 /nfs/dbraw/zinc/15/33/54/329153354.db2.gz STUKXVHDPORORQ-HNNXBMFYSA-N 1 0 292.448 4.016 10 30 CIEERO C[C@H]([NH2+][C@@H]1CCC[C@H](C#N)C1)c1ccc(Cl)s1 ZINC000185770764 333148420 /nfs/dbraw/zinc/14/84/20/333148420.db2.gz PXSUQLHBBGJQOK-GARJFASQSA-N 1 0 268.813 4.134 10 30 CIEERO C[C@H](CC(C)(C)c1ccccc1)[NH2+][C@H]1CCC[C@@H]1C#N ZINC000061892261 333475018 /nfs/dbraw/zinc/47/50/18/333475018.db2.gz LZGUORGOUWPEON-INMHGKMJSA-N 1 0 270.420 4.025 10 30 CIEERO C[C@H]([NH2+][C@@H]1CCC[C@@H]1C#N)c1ccc2ccccc2c1 ZINC000061891350 333475032 /nfs/dbraw/zinc/47/50/32/333475032.db2.gz VPPLQWLPKMWAHB-MORSLUCNSA-N 1 0 264.372 4.183 10 30 CIEERO CC1(C)CCc2ccccc2[C@H]1[NH2+]Cc1cc(C#N)cs1 ZINC000131796405 333966940 /nfs/dbraw/zinc/96/69/40/333966940.db2.gz UZNMPNTVHNUSMA-QGZVFWFLSA-N 1 0 296.439 4.423 10 30 CIEERO CC[C@H]([NH2+][C@@H]1CCCCC[C@@H]1C#N)c1cccs1 ZINC000054827052 522713688 /nfs/dbraw/zinc/71/36/88/522713688.db2.gz WCLDWTFHDYEZKZ-HZSPNIEDSA-N 1 0 262.422 4.261 10 30 CIEERO CC[C@@H]([NH2+][C@H]1CCCCC[C@@H]1C#N)c1ccccc1 ZINC000054829233 522945005 /nfs/dbraw/zinc/94/50/05/522945005.db2.gz JOBZQYIJGIPKKD-ZACQAIPSSA-N 1 0 256.393 4.200 10 30 CIEERO C[C@H]1CCCC[C@@H]1[N@H+](C)[C@@H](CC#N)c1ccccc1 ZINC000055020593 526255691 /nfs/dbraw/zinc/25/56/91/526255691.db2.gz OSQISLHGFZRTNF-XIRDDKMYSA-N 1 0 256.393 4.152 10 30 CIEERO CCC1(C)CC[NH+](CCCCC2(C#N)CCC2)CC1 ZINC000675078975 567025829 /nfs/dbraw/zinc/02/58/29/567025829.db2.gz CYTNOHPQJLKOCJ-UHFFFAOYSA-N 1 0 262.441 4.363 10 30 CIEERO C=CCOc1ccc2ccccc2c1C[NH2+]CC(C)C ZINC000006375936 170195994 /nfs/dbraw/zinc/19/59/94/170195994.db2.gz DOMIPFQLVYDSSU-UHFFFAOYSA-N 1 0 269.388 4.150 10 30 CIEERO C=CC[NH2+][C@@H](c1ccccc1)c1ccc(C)cc1C ZINC000020559131 171251225 /nfs/dbraw/zinc/25/12/25/171251225.db2.gz XHMJSUFWJVDEAL-SFHVURJKSA-N 1 0 251.373 4.168 10 30 CIEERO CCCCCCCCCCCC[N+](C)(C)C[C@H](C)O ZINC000038158018 174134997 /nfs/dbraw/zinc/13/49/97/174134997.db2.gz SDAMFUVRUIHGCU-KRWDZBQOSA-N 1 0 272.497 4.365 10 30 CIEERO C[C@H](c1ccc(C#N)cc1)[N@@H+]1CCC[C@@H]1c1ccco1 ZINC000118400159 267251251 /nfs/dbraw/zinc/25/12/51/267251251.db2.gz DBZMAIGWTAOJCE-CZUORRHYSA-N 1 0 266.344 4.049 10 30 CIEERO C[C@@H]([NH2+]CCC(C)(C)C#N)c1cccc(Br)c1 ZINC000087591403 326942326 /nfs/dbraw/zinc/94/23/26/326942326.db2.gz SJVBKXDOABXPQV-LLVKDONJSA-N 1 0 295.224 4.040 10 30 CIEERO C[C@H](c1cccc(C#N)c1)[N@@H+]1CCC[C@@H]1c1ccco1 ZINC000189892028 329388076 /nfs/dbraw/zinc/38/80/76/329388076.db2.gz VIWJXAYAVJJGAJ-CZUORRHYSA-N 1 0 266.344 4.049 10 30 CIEERO CC[C@H](CC#N)[NH2+][C@@H](C)[C@H](C)c1nc2ccccc2s1 ZINC000249153069 329905174 /nfs/dbraw/zinc/90/51/74/329905174.db2.gz VMVHZVLEFQGRRZ-RWMBFGLXSA-N 1 0 287.432 4.070 10 30 CIEERO CC1(C)CCc2ccccc2[C@@H]1[NH2+]Cc1cc(C#N)cs1 ZINC000131796171 333966936 /nfs/dbraw/zinc/96/69/36/333966936.db2.gz UZNMPNTVHNUSMA-KRWDZBQOSA-N 1 0 296.439 4.423 10 30 CIEERO CC(C)CCC[C@@H](C)[NH2+][C@@H](CC#N)c1ccccc1 ZINC000055017944 519645610 /nfs/dbraw/zinc/64/56/10/519645610.db2.gz IAOXYKRBSFQUOL-WBVHZDCISA-N 1 0 258.409 4.446 10 30 CIEERO C[C@@H]([NH3+])c1ccc(Oc2cccc(C#N)c2)c(Cl)c1 ZINC000061698784 525028453 /nfs/dbraw/zinc/02/84/53/525028453.db2.gz IDGWKIZHVKLOPJ-SNVBAGLBSA-N 1 0 272.735 4.024 10 30 CIEERO C[C@H]1CCCC[C@H]1C[NH2+][C@@H](CC#N)c1ccccc1 ZINC000055018500 526260624 /nfs/dbraw/zinc/26/06/24/526260624.db2.gz LIIYVRKIPCTKOO-XIRDDKMYSA-N 1 0 256.393 4.057 10 30 CIEERO C#CCOc1ccc(C[NH2+]C(C)(C)CC(C)(C)C)cc1 ZINC000045945887 570412456 /nfs/dbraw/zinc/41/24/56/570412456.db2.gz VNIAJDXJWCJZKZ-UHFFFAOYSA-N 1 0 273.420 4.003 10 30 CIEERO CCCCCCCOc1cccc(C[C@H]([NH3+])CC)c1 ZINC000104027486 185884381 /nfs/dbraw/zinc/88/43/81/185884381.db2.gz IRVMSKDLGALWKV-MRXNPFEDSA-N 1 0 263.425 4.316 10 30 CIEERO CCCCCCCCN1CCC[C@@H]1C[NH2+]CC(C)C ZINC000110465770 186297359 /nfs/dbraw/zinc/29/73/59/186297359.db2.gz SHEAVOACGLSXGS-QGZVFWFLSA-N 1 0 268.489 4.057 10 30 CIEERO C=CCOc1ccc(C[NH2+]C[C@@H](C)c2ccccc2)cc1 ZINC000020547017 171244297 /nfs/dbraw/zinc/24/42/97/171244297.db2.gz GYIGPYUGPLKEPY-MRXNPFEDSA-N 1 0 281.399 4.145 10 30 CIEERO CC(C)[C@H]([NH2+]Cc1cccc(C#N)c1)c1cccs1 ZINC000035046646 171950296 /nfs/dbraw/zinc/95/02/96/171950296.db2.gz OZPKEAMVLFNNGX-INIZCTEOSA-N 1 0 270.401 4.107 10 30 CIEERO C=CCOc1ccc(C[NH2+][C@@H](C)CCCCC)cc1 ZINC000035134059 171999882 /nfs/dbraw/zinc/99/98/82/171999882.db2.gz BRQCUZMFQIBESI-HNNXBMFYSA-N 1 0 261.409 4.310 10 30 CIEERO C[C@@H](NC1=[NH+]C[C@@H](C)S1)c1ccc(Cl)cc1Cl ZINC000035287076 172104905 /nfs/dbraw/zinc/10/49/05/172104905.db2.gz NFRWAYBGBLSIOY-HTQZYQBOSA-N 1 0 289.231 4.135 10 30 CIEERO CCCCCCCCCCCC[NH2+][C@@H](CC)CO ZINC000038158617 174134940 /nfs/dbraw/zinc/13/49/40/174134940.db2.gz VPKBUNKEIVTICD-INIZCTEOSA-N 1 0 257.462 4.268 10 30 CIEERO CCCCCCCCCCCC[N+](C)(C)C[C@@H](C)O ZINC000038158017 174135130 /nfs/dbraw/zinc/13/51/30/174135130.db2.gz SDAMFUVRUIHGCU-QGZVFWFLSA-N 1 0 272.497 4.365 10 30 CIEERO C[C@H]([NH2+]CCCC(C)(C)C#N)c1ccc(F)c(Cl)c1 ZINC000180724003 261872207 /nfs/dbraw/zinc/87/22/07/261872207.db2.gz RNPWGBUTEKRNJH-NSHDSACASA-N 1 0 282.790 4.460 10 30 CIEERO C[C@@H]([NH2+]CC#Cc1ccccc1)c1ccc(Cl)cc1 ZINC000051814321 328635376 /nfs/dbraw/zinc/63/53/76/328635376.db2.gz GDEMASYOLSSQJQ-CQSZACIVSA-N 1 0 269.775 4.042 10 30 CIEERO C#CCOc1ccc([C@H](C)[NH2+][C@H](C)c2cccs2)cc1 ZINC000178174904 329196127 /nfs/dbraw/zinc/19/61/27/329196127.db2.gz OMNZLNDHUIJYSW-UONOGXRCSA-N 1 0 285.412 4.172 10 30 CIEERO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1[NH2+]Cc1ccc(C#N)cc1 ZINC000218483228 333132556 /nfs/dbraw/zinc/13/25/56/333132556.db2.gz FUQIGKZHDMJKLL-OLMNPRSZSA-N 1 0 270.420 4.109 10 30 CIEERO C=CCCCCCNC1(c2noc(C3CC3)n2)CCCC1 ZINC000193363498 333248497 /nfs/dbraw/zinc/24/84/97/333248497.db2.gz RSVHDYQHFHYMOZ-UHFFFAOYSA-N 1 0 289.423 4.052 10 30 CIEERO C[C@@H]([NH2+]Cc1cccc(C#N)c1F)c1ccc(Cl)s1 ZINC000230631377 333319265 /nfs/dbraw/zinc/31/92/65/333319265.db2.gz ZGIAAMYLQKTWEB-SECBINFHSA-N 1 0 294.782 4.263 10 30 CIEERO C[C@H]([NH2+][C@H]1CCC[C@@H](C#N)C1)c1ccc(Cl)s1 ZINC000248863522 334319895 /nfs/dbraw/zinc/31/98/95/334319895.db2.gz PXSUQLHBBGJQOK-AXFHLTTASA-N 1 0 268.813 4.134 10 30 CIEERO C[C@H]([NH2+][C@@H]1CCC[C@@H](C#N)C1)c1ccc(F)c(Cl)c1 ZINC000248944686 334322435 /nfs/dbraw/zinc/32/24/35/334322435.db2.gz 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Cc1cc([C@H](C)[NH2+][C@@H]2CCCC[C@@H]2C#N)c(C)s1 ZINC000054826852 525527113 /nfs/dbraw/zinc/52/71/13/525527113.db2.gz RQTBMJQENRQYOF-NJZAAPMLSA-N 1 0 262.422 4.098 10 30 CIEERO C#CCOc1ccccc1C[NH2+]CCCCCCCC ZINC000100678922 567217338 /nfs/dbraw/zinc/21/73/38/567217338.db2.gz WLMKVFSDLPGJBT-UHFFFAOYSA-N 1 0 273.420 4.149 10 30 CIEERO CCCCCCCCO[C@@H]1CCC[C@@H]1[NH2+]CCC ZINC000104151447 185912800 /nfs/dbraw/zinc/91/28/00/185912800.db2.gz DAQSAHZQFFRKRR-JKSUJKDBSA-N 1 0 255.446 4.284 10 30 CIEERO C=CCOc1ccc2ccccc2c1C[NH2+][C@H](C)CC ZINC000006355859 170195318 /nfs/dbraw/zinc/19/53/18/170195318.db2.gz QQKBDNAOSRRTSA-CQSZACIVSA-N 1 0 269.388 4.293 10 30 CIEERO C=CCc1cc(C[NH2+]C(C)(C)CC)cc(OC)c1OCC ZINC000013725210 170582243 /nfs/dbraw/zinc/58/22/43/170582243.db2.gz JLALJRUCJREVOM-UHFFFAOYSA-N 1 0 291.435 4.101 10 30 CIEERO CC(C)CCCCCC[NH2+]Cc1ccc(C#N)cc1 ZINC000021511369 171310583 /nfs/dbraw/zinc/31/05/83/171310583.db2.gz PZCFRTRWCUFSBK-UHFFFAOYSA-N 1 0 258.409 4.254 10 30 CIEERO C=CCOc1ccc(C[NH2+][C@H](C)CCCCC)cc1 ZINC000035134058 172000178 /nfs/dbraw/zinc/00/01/78/172000178.db2.gz BRQCUZMFQIBESI-OAHLLOKOSA-N 1 0 261.409 4.310 10 30 CIEERO C[C@H](NC1=[NH+]C[C@@H](C)S1)c1ccc(Cl)cc1Cl ZINC000035287074 172104903 /nfs/dbraw/zinc/10/49/03/172104903.db2.gz NFRWAYBGBLSIOY-SFYZADRCSA-N 1 0 289.231 4.135 10 30 CIEERO C#CCOc1ccc([C@H](C)[NH2+][C@@H](C)c2cccs2)cc1 ZINC000178174885 329196107 /nfs/dbraw/zinc/19/61/07/329196107.db2.gz OMNZLNDHUIJYSW-KBPBESRZSA-N 1 0 285.412 4.172 10 30 CIEERO CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[NH2+]CC(C)(C)CCC#N ZINC000229680979 333307827 /nfs/dbraw/zinc/30/78/27/333307827.db2.gz PFHGIITXNOQEEI-PMPSAXMXSA-N 1 0 264.457 4.367 10 30 CIEERO CC1(C)CCc2ccccc2[C@H]1[NH2+]Cc1ccc(C#N)s1 ZINC000131776782 333966274 /nfs/dbraw/zinc/96/62/74/333966274.db2.gz UTILYPRWXUSZTH-QGZVFWFLSA-N 1 0 296.439 4.423 10 30 CIEERO C[C@H]1CC[C@@H]([NH2+]Cc2cc(C#N)cs2)c2ccccc21 ZINC000132368607 333978602 /nfs/dbraw/zinc/97/86/02/333978602.db2.gz 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