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)[N@@H+]1CCO[C@@H](c2ccc(O)c(O)c2)C1 ZINC000025421592 187254773 /nfs/dbraw/zinc/25/47/73/187254773.db2.gz SUYJAACXNVNFGP-CYBMUJFWSA-N 1 1 237.299 1.880 40 10 in-vivo BDCBMO CC(C)[N@H+]1CCO[C@@H](c2ccc(O)c(O)c2)C1 ZINC000025421592 187254775 /nfs/dbraw/zinc/25/47/75/187254775.db2.gz SUYJAACXNVNFGP-CYBMUJFWSA-N 1 1 237.299 1.880 40 10 in-vivo BDCBMO Nc1ccc([NH+]2CCC(CCO)CC2)cc1 ZINC000141336091 343093647 /nfs/dbraw/zinc/09/36/47/343093647.db2.gz NOWRFBYPZGTKLQ-UHFFFAOYSA-N 1 1 220.316 1.868 40 10 BDCBMO Oc1ccccc1[C@H]1CN2CCSC2=[NH+]1 ZINC000065742917 187325201 /nfs/dbraw/zinc/32/52/01/187325201.db2.gz UWSRSQGOOOLTTI-SECBINFHSA-N 1 1 220.297 1.852 40 10 in-vitro BDCBMO C[N@@H+]1C[C@H]2CN(c3ccc(N)cc3)C[C@H]2C1 ZINC000026895936 173200609 /nfs/dbraw/zinc/20/06/09/173200609.db2.gz BIKAXNVBMQFCNT-PHIMTYICSA-N 1 1 217.316 1.267 40 10 BDCBMO Nc1ccc2c(ccn2Cc2[nH]cc[nH+]2)c1 ZINC000257197836 370682007 /nfs/dbraw/zinc/68/20/07/370682007.db2.gz KNDQGNASAITDKI-UHFFFAOYSA-N 1 1 212.256 1.995 40 10 BDCBMO Oc1cc2c(cc1O)[C@@H](c1ccco1)[NH2+]CC2 ZINC000016430240 183262809 /nfs/dbraw/zinc/26/28/09/183262809.db2.gz ZTRJFKQJVDNVSQ-ZDUSSCGKSA-N 1 1 231.251 1.926 40 10 BDCBMO Oc1c(C[NH+]2CCOCC2)ccc2cccnc21 ZINC000024171425 188109262 /nfs/dbraw/zinc/10/92/62/188109262.db2.gz MNLWSYVFKKLRKO-UHFFFAOYSA-N 1 1 244.294 1.773 40 10 BDCBMO Oc1cc2c(cc1O)[C@H](c1ccccn1)[NH2+]CC2 ZINC000003703130 183263117 /nfs/dbraw/zinc/26/31/17/183263117.db2.gz SUYCURKUDLDFOG-CQSZACIVSA-N 1 1 242.278 1.728 40 10 BDCBMO COc1ccc2c(c1O)C[N@@H+]1CCC(=O)C[C@@H]1C2 ZINC000024717612 175222379 /nfs/dbraw/zinc/22/23/79/175222379.db2.gz HEMCOQYXESBSDK-JTQLQIEISA-N 1 1 247.294 1.490 40 10 BDCBMO CC1(C)O[C@]1(C(=O)C[N+]#N)c1ccccc1 ZINC000005568119 384121365 /nfs/dbraw/zinc/12/13/65/384121365.db2.gz AQKKPKBPKDHCHF-LBPRGKRZSA-N 1 1 216.240 1.560 40 10 BDCBMO Nc1ccc([NH+]2CCC(CO)CC2)cc1 ZINC000057363663 132365724 /nfs/dbraw/zinc/36/57/24/132365724.db2.gz PWSBNCURYURIJU-UHFFFAOYSA-N 1 1 206.289 1.478 40 10 BDCBMO N=C(N)C(/N=N/c1ccccc1)C(N)=[NH2+] ZINC000003953901 181185738 /nfs/dbraw/zinc/18/57/38/181185738.db2.gz DUTJFFGOOSJANZ-CCEZHUSRSA-N 1 1 204.237 1.011 40 10 in-vitro BDCBMO C[NH2+]CCCNCc1ccc(N(C)C)cc1 ZINC000006871653 342785459 /nfs/dbraw/zinc/78/54/59/342785459.db2.gz PJFOSRQYSWQACH-UHFFFAOYSA-N 1 1 221.348 1.452 40 10 BDCBMO CC[NH2+]Cc1cc(C(=O)OC)ccc1O ZINC000096530241 170124554 /nfs/dbraw/zinc/12/45/54/170124554.db2.gz IKLXPGZZXJZWCA-UHFFFAOYSA-N 1 1 209.245 1.288 40 10 BDCBMO Oc1cc2c(cc1O)[C@@H](c1ccccn1)[NH2+]CC2 ZINC000003703131 183262663 /nfs/dbraw/zinc/26/26/63/183262663.db2.gz SUYCURKUDLDFOG-AWEZNQCLSA-N 1 1 242.278 1.728 40 10 BDCBMO COc1ccc2c(c1O)C[N@@H+]1CCC(=O)C[C@H]1C2 ZINC000024717609 175222214 /nfs/dbraw/zinc/22/22/14/175222214.db2.gz HEMCOQYXESBSDK-SNVBAGLBSA-N 1 1 247.294 1.490 40 10 BDCBMO Cc1ccc([C@]2(C(=O)C[N+]#N)OC2(C)C)cc1 ZINC000008655395 342801626 /nfs/dbraw/zinc/80/16/26/342801626.db2.gz HRBWQHQPSFMRDW-CYBMUJFWSA-N 1 1 230.267 1.869 40 10 BDCBMO C[NH+](C)Cc1cc(O)cc(C[NH+](C)C)c1[O-] ZINC000001671183 342707700 /nfs/dbraw/zinc/70/77/00/342707700.db2.gz JLPSEYFGPKRXSJ-UHFFFAOYSA-N 1 1 224.304 1.221 40 10 BDCBMO CC(C)[N@@H+]1CCO[C@H](c2ccc(O)c(O)c2)C1 ZINC000025421596 344022916 /nfs/dbraw/zinc/02/29/16/344022916.db2.gz SUYJAACXNVNFGP-ZDUSSCGKSA-N 1 1 237.299 1.880 40 10 in-vivo BDCBMO CC(C)[N@H+]1CCO[C@H](c2ccc(O)c(O)c2)C1 ZINC000025421596 344022925 /nfs/dbraw/zinc/02/29/25/344022925.db2.gz SUYJAACXNVNFGP-ZDUSSCGKSA-N 1 1 237.299 1.880 40 10 in-vivo BDCBMO CC1(C)O[C@@]1(C(=O)C[N+]#N)c1ccccc1 ZINC000008655393 342801761 /nfs/dbraw/zinc/80/17/61/342801761.db2.gz AQKKPKBPKDHCHF-GFCCVEGCSA-N 1 1 216.240 1.560 40 10 BDCBMO N#[N+]CC(=O)[C@H]1OC12C1CC3CC(C1)CC2C3 ZINC000008655396 183317940 /nfs/dbraw/zinc/31/79/40/183317940.db2.gz HCORTBMYFICEQO-SUUBTVFYSA-N 1 1 232.283 1.450 40 10 BDCBMO Cc1ccc(C[NH+]2CCOCC2)c(O)c1 ZINC000031647991 343221991 /nfs/dbraw/zinc/22/19/91/343221991.db2.gz NQDVYJAUXHJMKM-UHFFFAOYSA-N 1 1 207.273 1.533 40 10 BDCBMO Cc1ccc([C@@]2(C(=O)C[N+]#N)OC2(C)C)cc1 ZINC000005568121 384120705 /nfs/dbraw/zinc/12/07/05/384120705.db2.gz HRBWQHQPSFMRDW-ZDUSSCGKSA-N 1 1 230.267 1.869 40 10 BDCBMO CCC[NH2+]Cc1cc(C(=O)OC)ccc1O ZINC000096530247 169265889 /nfs/dbraw/zinc/26/58/89/169265889.db2.gz RJIQYKANBRIVKS-UHFFFAOYSA-N 1 1 223.272 1.678 40 10 BDCBMO COC(=O)c1ccc(O)c(C[NH2+]CC2CC2)c1 ZINC000096530249 385285552 /nfs/dbraw/zinc/28/55/52/385285552.db2.gz YQLVLAHYZNCOFZ-UHFFFAOYSA-N 1 1 235.283 1.678 40 10 BDCBMO COC(=O)c1ccc(O)c(C[NH+](C)C)c1 ZINC000001718247 383931527 /nfs/dbraw/zinc/93/15/27/383931527.db2.gz NVJULERDNIHRBR-UHFFFAOYSA-N 1 1 209.245 1.240 40 10 BDCBMO Oc1cc2c(cc1O)[C@H](c1ccco1)[NH2+]CC2 ZINC000016430237 183263399 /nfs/dbraw/zinc/26/33/99/183263399.db2.gz ZTRJFKQJVDNVSQ-CYBMUJFWSA-N 1 1 231.251 1.926 40 10 BDCBMO COc1cc2c(c(O)c1OC)C[N@@H+](C)CC2 ZINC000003847399 175019503 /nfs/dbraw/zinc/01/95/03/175019503.db2.gz DTXOXOHMRGAFDX-UHFFFAOYSA-N 1 1 223.272 1.397 40 10 BDCBMO CN(C)c1ccc(C[NH2+]Cc2ccn(C)n2)cc1 ZINC000020351123 357339512 /nfs/dbraw/zinc/33/95/12/357339512.db2.gz VMPMNDHNACZLOY-UHFFFAOYSA-N 1 1 244.342 1.776 40 10 BDCBMO N#[N+]CC(=O)[C@@H]1OC12C1CC3CC(C1)CC2C3 ZINC000005568123 183317892 /nfs/dbraw/zinc/31/78/92/183317892.db2.gz HCORTBMYFICEQO-OBXDEULESA-N 1 1 232.283 1.450 40 10 BDCBMO C[n+]1ccc(C=CNc2cccc(N)n2)cc1 ZINC000017429440 342924908 /nfs/dbraw/zinc/92/49/08/342924908.db2.gz RCDGYIRHUOLBMD-UHFFFAOYSA-O 1 1 227.291 1.571 40 10 BDCBMO CC[NH+]1CCN(C(=S)c2ccc(C)o2)CC1 ZINC000000573478 169988137 /nfs/dbraw/zinc/98/81/37/169988137.db2.gz KVJYDCNZJCTWGX-UHFFFAOYSA-N 1 1 238.356 1.901 40 10 BDCBMO