smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CC(=O)Nc1sc2c(c1C#N)CC[N@@H+](C)C2 ZINC000408582512 374109720 /nfs/dbraw/zinc/10/97/20/374109720.db2.gz OMMPMLFXRWCUSQ-UHFFFAOYSA-N 2 2 278.381 1.108 40 30 CDEBLP C[NH+](C)CC(=O)Nc1sc2c(c1C#N)CC[N@H+](C)C2 ZINC000408582512 374109729 /nfs/dbraw/zinc/10/97/29/374109729.db2.gz OMMPMLFXRWCUSQ-UHFFFAOYSA-N 2 2 278.381 1.108 40 30 CDEBLP CNC(NCc1ccccc1Cn1cc[nH+]c1)=[NH+]C ZINC000057887622 373996908 /nfs/dbraw/zinc/99/69/08/373996908.db2.gz HLZDLNYLJWJXKJ-UHFFFAOYSA-N 2 2 257.341 1.226 40 30 CDEBLP Cc1cc[nH+]c(N2CCN(C3(C#N)CC[NH+](C)CC3)CC2)c1 ZINC000070503657 390607825 /nfs/dbraw/zinc/60/78/25/390607825.db2.gz XEODRNQEVWBRPK-UHFFFAOYSA-N 2 2 299.422 1.500 40 30 CDEBLP C[NH+]=C(NCC[N@@H+]1CCOCC1(C)C)NCc1ccco1 ZINC000171413358 362109119 /nfs/dbraw/zinc/10/91/19/362109119.db2.gz NDFFGVPBTWHESU-UHFFFAOYSA-N 2 2 294.399 1.055 40 30 CDEBLP C[NH+]=C(NCC[N@H+]1CCOCC1(C)C)NCc1ccco1 ZINC000171413358 362109122 /nfs/dbraw/zinc/10/91/22/362109122.db2.gz NDFFGVPBTWHESU-UHFFFAOYSA-N 2 2 294.399 1.055 40 30 CDEBLP N#Cc1csc(C[NH2+]CCC[NH+]2CCC(O)CC2)c1 ZINC000304680445 374075455 /nfs/dbraw/zinc/07/54/55/374075455.db2.gz ZAIDBWOCZDUWCT-UHFFFAOYSA-N 2 2 279.409 1.556 40 30 CDEBLP C[NH+](C)CC(C[NH+](C)C)C(=O)C=Cc1ccc(O)cc1 ZINC000001581524 390139953 /nfs/dbraw/zinc/13/99/53/390139953.db2.gz QOUBEALVRUOYCO-JXMROGBWSA-N 2 2 276.380 1.714 40 30 CDEBLP C[N@@H+]1CC[C@@]2(C1)COCC[NH+](Cc1cccc(C#N)c1)C2 ZINC000096201918 375062417 /nfs/dbraw/zinc/06/24/17/375062417.db2.gz GUPRGULFAOASTP-KRWDZBQOSA-N 2 2 285.391 1.712 40 30 CDEBLP C[N@H+]1CC[C@@]2(C1)COCC[NH+](Cc1cccc(C#N)c1)C2 ZINC000096201918 375062421 /nfs/dbraw/zinc/06/24/21/375062421.db2.gz GUPRGULFAOASTP-KRWDZBQOSA-N 2 2 285.391 1.712 40 30 CDEBLP C[NH+]1CC[C@@]2(C1)COCC[N@H+](Cc1cccc(C#N)c1)C2 ZINC000096201918 375062428 /nfs/dbraw/zinc/06/24/28/375062428.db2.gz GUPRGULFAOASTP-KRWDZBQOSA-N 2 2 285.391 1.712 40 30 CDEBLP C[NH+]1CC[C@@]2(C1)COCC[N@@H+](Cc1cccc(C#N)c1)C2 ZINC000096201918 375062434 /nfs/dbraw/zinc/06/24/34/375062434.db2.gz GUPRGULFAOASTP-KRWDZBQOSA-N 2 2 285.391 1.712 40 30 CDEBLP C=C[C@H]1[C@H]2[NH+]=CC[C@@H]1C[C@H]2[C@H](O)C1=c2ccccc2=[NH+]CC1 ZINC000064218999 378358761 /nfs/dbraw/zinc/35/87/61/378358761.db2.gz MVQZXXXBHKJVLF-KTOBFBLQSA-N 2 2 294.398 1.503 40 30 CDEBLP CC(C)C[C@H](C[NH+]=C(N(C)C)N(C)C)[NH+]1CCOCC1 ZINC000225545883 375162476 /nfs/dbraw/zinc/16/24/76/375162476.db2.gz DMXXKJCNPWALQA-CQSZACIVSA-N 2 2 284.448 1.213 40 30 CDEBLP C=CCOc1ccc(C[NH2+]CC[NH2+]C[C@H](C)O)cc1OC ZINC000022075888 171352199 /nfs/dbraw/zinc/35/21/99/171352199.db2.gz ZYTHASYANGQBGE-ZDUSSCGKSA-N 2 2 294.395 1.320 40 30 CDEBLP Oc1ccc2ccccc2c1/C=[NH+]\CCN1CC[NH2+]CC1 ZINC000026842726 376678722 /nfs/dbraw/zinc/67/87/22/376678722.db2.gz BWTQIMTUJKBPOA-UYRXBGFRSA-N 2 2 283.375 1.870 40 30 CDEBLP C=CCOc1ccc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc1OC ZINC000022075886 171352003 /nfs/dbraw/zinc/35/20/03/171352003.db2.gz ZYTHASYANGQBGE-CYBMUJFWSA-N 2 2 294.395 1.320 40 30 CDEBLP C=CCOc1ccc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc1 ZINC000022075911 171352006 /nfs/dbraw/zinc/35/20/06/171352006.db2.gz JNBBKDVMWYKQLS-CYBMUJFWSA-N 2 2 264.369 1.311 40 30 CDEBLP S=C(NC[NH+]1CCCCC1)NC[NH+]1CCCCC1 ZINC000034771385 356819888 /nfs/dbraw/zinc/81/98/88/356819888.db2.gz VEXDNVFMQXSWEG-UHFFFAOYSA-N 2 2 270.446 1.749 40 30 CDEBLP CNC1=[NH+]CCSC1=NOCc1ccc(C[NH+](C)C)o1 ZINC000077291760 391601534 /nfs/dbraw/zinc/60/15/34/391601534.db2.gz ISUSOINTFIAQKZ-SSZFMOIBSA-N 2 2 296.396 1.536 40 30 in-vitro CDEBLP NC(=[NH2+])NC(=[NH2+])Nc1ccc2ccccc2c1[N+](=O)[O-] ZINC000031687776 356768371 /nfs/dbraw/zinc/76/83/71/356768371.db2.gz XGMMPRQDDNRFIK-UHFFFAOYSA-N 2 2 272.268 1.177 40 30 CDEBLP CC(C)C[C@@H](C[NH+]=C(N(C)C)N(C)C)[NH+]1CCOCC1 ZINC000225545912 375162426 /nfs/dbraw/zinc/16/24/26/375162426.db2.gz DMXXKJCNPWALQA-AWEZNQCLSA-N 2 2 284.448 1.213 40 30 CDEBLP COC(=[NH2+])CCSCc1csc(NC(N)=[NH2+])n1 ZINC000022062945 171351833 /nfs/dbraw/zinc/35/18/33/171351833.db2.gz ZTEHTGMWGUKFNE-UHFFFAOYSA-N 2 2 273.387 1.295 40 30 in-vitro CDEBLP C[NH+](C)CC(C[NH+](C)C)C(=O)C=Cc1ccc(O)cc1 ZINC000017131246 356454757 /nfs/dbraw/zinc/45/47/57/356454757.db2.gz QOUBEALVRUOYCO-YFHOEESVSA-N 2 2 276.380 1.714 40 30 CDEBLP C=CCOc1ccc(C[NH2+]CC[NH2+]C[C@H](C)O)cc1 ZINC000022075913 171351980 /nfs/dbraw/zinc/35/19/80/171351980.db2.gz JNBBKDVMWYKQLS-ZDUSSCGKSA-N 2 2 264.369 1.311 40 30 CDEBLP C=CCOc1ccc(C[NH2+]CC[NH2+]CCO)cc1OCC ZINC000022075901 171352331 /nfs/dbraw/zinc/35/23/31/171352331.db2.gz YLTCQLLRCJODNM-UHFFFAOYSA-N 2 2 294.395 1.322 40 30 CDEBLP C=C[C@@H]1[C@H]2[NH+]=CC[C@@H]1C[C@H]2[C@H](O)C1=c2ccccc2=[NH+]CC1 ZINC000064219001 275437805 /nfs/dbraw/zinc/43/78/05/275437805.db2.gz MVQZXXXBHKJVLF-ZVWYBMDSSA-N 2 2 294.398 1.503 40 30 CDEBLP C[N@@H+]1CC[C@]2(C1)COCC[NH+](Cc1cccc(C#N)c1)C2 ZINC000096201917 375062241 /nfs/dbraw/zinc/06/22/41/375062241.db2.gz GUPRGULFAOASTP-QGZVFWFLSA-N 2 2 285.391 1.712 40 30 CDEBLP C[N@H+]1CC[C@]2(C1)COCC[NH+](Cc1cccc(C#N)c1)C2 ZINC000096201917 375062246 /nfs/dbraw/zinc/06/22/46/375062246.db2.gz GUPRGULFAOASTP-QGZVFWFLSA-N 2 2 285.391 1.712 40 30 CDEBLP C[NH+]1CC[C@]2(C1)COCC[N@H+](Cc1cccc(C#N)c1)C2 ZINC000096201917 375062254 /nfs/dbraw/zinc/06/22/54/375062254.db2.gz GUPRGULFAOASTP-QGZVFWFLSA-N 2 2 285.391 1.712 40 30 CDEBLP C[NH+]1CC[C@]2(C1)COCC[N@@H+](Cc1cccc(C#N)c1)C2 ZINC000096201917 375062263 /nfs/dbraw/zinc/06/22/63/375062263.db2.gz GUPRGULFAOASTP-QGZVFWFLSA-N 2 2 285.391 1.712 40 30 CDEBLP NC(=[NH2+])N[NH+]=C(c1ccccc1)c1ccccc1N ZINC000005933993 170157886 /nfs/dbraw/zinc/15/78/86/170157886.db2.gz RDWDJHJGPMFZPB-AQTBWJFISA-N 2 2 253.309 1.295 40 30 CDEBLP NC(=[NH2+])N[NH+]=C(c1ccccc1)c1ccccc1N ZINC000004775280 356043504 /nfs/dbraw/zinc/04/35/04/356043504.db2.gz RDWDJHJGPMFZPB-QGOAFFKASA-N 2 2 253.309 1.504 40 30 CDEBLP