smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)NO ZINC000072104764 176315958 /nfs/dbraw/zinc/31/59/58/176315958.db2.gz UNLNLYQBKRFQHT-STQMWFEESA-N 1 1 291.351 0.347 1 30 CCEFMO O=C(CC(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1)NO ZINC000035275970 172096949 /nfs/dbraw/zinc/09/69/49/172096949.db2.gz OYNYWGYRYKBILV-LBPRGKRZSA-N 1 1 277.324 0.273 1 30 CCEFMO [NH2+]=C1NC(=N[C@H]2CCC(=O)NC2=O)c2ccccc21 ZINC000072176417 176334171 /nfs/dbraw/zinc/33/41/71/176334171.db2.gz WXSMQPRHMFEQIG-VIFPVBQESA-N 1 1 256.265 0.167 1 30 CCEFMO C=C1C(=O)c2c(nc3n2CCC[C@@H]3[NH3+])C(=O)C1N1CC1 ZINC000028229024 171552120 /nfs/dbraw/zinc/55/21/20/171552120.db2.gz DQCZTRDLNIHFJW-QMMMGPOBSA-N 1 1 272.308 0.645 1 30 CCEFMO COc1ccc(/C=N/N(C)C2=[NH+]CCN2)c(OC)c1OC ZINC000004738396 170008401 /nfs/dbraw/zinc/00/84/01/170008401.db2.gz JUPYZUXLTSVBAR-RQZCQDPDSA-N 1 1 292.339 0.937 3 30 CCEFMO N#CC(C#N)=c1ccc(=C2NC[C@H]3CCC[N@H+]23)cc1 ZINC000006500030 170207779 /nfs/dbraw/zinc/20/77/79/170207779.db2.gz HRLQBQFIVGHSSR-CQSZACIVSA-N 1 1 250.305 0.018 1 30 CCEFMO N#CC(C#N)=c1ccc(=C2NC[C@H]3CCC[N@@H+]23)cc1 ZINC000006500030 170207780 /nfs/dbraw/zinc/20/77/80/170207780.db2.gz HRLQBQFIVGHSSR-CQSZACIVSA-N 1 1 250.305 0.018 1 30 CCEFMO C[NH+]1CCN(C(=O)[C@@H]2CCCC[C@H]2C(=O)NCC#N)CC1 ZINC000095557097 185009786 /nfs/dbraw/zinc/00/97/86/185009786.db2.gz AMBNSCOYCMLIBF-CHWSQXEVSA-N 1 1 292.383 0.207 1 30 CCEFMO CC[C@@H](C)NC(=O)[C@@H]1[C@@H](C(=O)NO)CC2(CC2)C[N@H+]1C ZINC000035246441 172078141 /nfs/dbraw/zinc/07/81/41/172078141.db2.gz AXVVLBQLURTOIQ-VWYCJHECSA-N 1 1 283.372 0.507 1 30 CCEFMO CC[C@H]([NH2+]C[C@@H](N)CS)C(=O)NCc1ccccc1 ZINC000038311867 174139674 /nfs/dbraw/zinc/13/96/74/174139674.db2.gz BLXGDFHWBIBKEL-OLZOCXBDSA-N 1 1 281.425 0.928 1 30 CCEFMO C#CC[N@H+](C)C[C@H](O)COc1ccc(C(N)=O)cc1 ZINC000096934871 185133251 /nfs/dbraw/zinc/13/32/51/185133251.db2.gz ZRQLQOQLUCCNOF-LBPRGKRZSA-N 1 1 262.309 0.090 1 30 CCEFMO O=C(CC[NH+]1CCN(C(=O)Cc2ccccc2)CC1)NO ZINC000071319313 176122568 /nfs/dbraw/zinc/12/25/68/176122568.db2.gz WOOZVOQUSJCCLD-UHFFFAOYSA-N 1 1 291.351 0.269 1 30 CCEFMO CC[C@H](C)NC(=O)[C@@H]1[C@@H](C(=O)NO)CC2(CC2)C[N@H+]1C ZINC000035246443 172077768 /nfs/dbraw/zinc/07/77/68/172077768.db2.gz AXVVLBQLURTOIQ-DCAQKATOSA-N 1 1 283.372 0.507 1 30 CCEFMO O=C1CC2CC[N@H+]3Cc4cc5c(cc4[C@H](C1=O)[C@@H]23)OCO5 ZINC000045285010 175353609 /nfs/dbraw/zinc/35/36/09/175353609.db2.gz HVPDCMMHMJQOAL-ARFHVFGLSA-N 1 1 285.299 0.957 1 30 CCEFMO O=C(NO)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000072105448 176316312 /nfs/dbraw/zinc/31/63/12/176316312.db2.gz QVZNGDRGGKZTJI-STQMWFEESA-N 1 1 289.335 0.197 1 30 CCEFMO O=C(CCC[NH+]1CCN(C(=O)c2ccccc2)CC1)NO ZINC000071296419 176112220 /nfs/dbraw/zinc/11/22/20/176112220.db2.gz ZIYAZWOEOVHDKW-UHFFFAOYSA-N 1 1 291.351 0.730 1 30 CCEFMO Cn1cc[n+](C)c1C=Cc1ccc(C=NNC(=N)NO)cc1 ZINC000040471909 174280095 /nfs/dbraw/zinc/28/00/95/174280095.db2.gz KUQROZZJFYDVJJ-UHFFFAOYSA-O 1 1 299.358 0.857 1 30 CCEFMO C#CC[N@H+](C)C[C@@H](O)COc1ccc(C(N)=O)cc1 ZINC000096934872 185133288 /nfs/dbraw/zinc/13/32/88/185133288.db2.gz ZRQLQOQLUCCNOF-GFCCVEGCSA-N 1 1 262.309 0.090 1 30 CCEFMO [NH2+]=C1NC(=N[C@@H]2CCC(=O)NC2=O)c2ccccc21 ZINC000072176416 176334100 /nfs/dbraw/zinc/33/41/00/176334100.db2.gz WXSMQPRHMFEQIG-SECBINFHSA-N 1 1 256.265 0.167 1 30 CCEFMO C#CC[N@H+](C)C[C@H](O)COc1ccc(CC(=O)OC)cc1 ZINC000096934650 185132816 /nfs/dbraw/zinc/13/28/16/185132816.db2.gz YYANTAYYBPUAMM-AWEZNQCLSA-N 1 1 291.347 0.707 1 30 CCEFMO