smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(Cl)ccc1C(=O)N[C@H](c1[nH+]ccn1C)C(C)C ZINC000218664984 432660185 /nfs/dbraw/zinc/66/01/85/432660185.db2.gz CJRVZIZVOFZFJV-AWEZNQCLSA-N 1 2 321.808 3.209 50 70 DGIALO CC[C@H](NC(=O)c1ccc(N2CCCC2)cc1)c1[nH]cc(C)[nH+]1 ZINC000217002276 432652155 /nfs/dbraw/zinc/65/21/55/432652155.db2.gz HVVIPHOGSYDAOC-INIZCTEOSA-N 1 2 312.417 3.199 50 70 DGIALO Cc1cc(N(CCCO)CC(C)(C)C)nc(-c2ccncc2)[nH+]1 ZINC000161287020 292832593 /nfs/dbraw/zinc/83/25/93/292832593.db2.gz MKYVZEITIABDFN-UHFFFAOYSA-N 1 2 314.433 3.082 50 70 DGIALO Cc1[nH]c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)cc2[nH+]1 ZINC000217442083 432655761 /nfs/dbraw/zinc/65/57/61/432655761.db2.gz SMPFHYFLCDZWOV-JKSUJKDBSA-N 1 2 305.381 3.291 50 70 DGIALO Cc1[nH]c2cc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)ccc2[nH+]1 ZINC000217442083 432655766 /nfs/dbraw/zinc/65/57/66/432655766.db2.gz SMPFHYFLCDZWOV-JKSUJKDBSA-N 1 2 305.381 3.291 50 70 DGIALO Cc1ccc(Cc2ccccc2C(=O)NCc2[nH]cc[nH+]2)cc1F ZINC000217873879 432657393 /nfs/dbraw/zinc/65/73/93/432657393.db2.gz QBAJBJZQQUORES-UHFFFAOYSA-N 1 2 323.371 3.378 50 70 DGIALO COc1cc(Cl)ccc1C(=O)N[C@@H](c1[nH+]ccn1C)C(C)C ZINC000218664909 432659727 /nfs/dbraw/zinc/65/97/27/432659727.db2.gz CJRVZIZVOFZFJV-CQSZACIVSA-N 1 2 321.808 3.209 50 70 DGIALO CCC[C@@H](NC(=O)CCc1ccc(F)c(F)c1)c1[nH+]ccn1C ZINC000218768571 201543063 /nfs/dbraw/zinc/54/30/63/201543063.db2.gz RJPVMQHPKVLLJR-OAHLLOKOSA-N 1 2 321.371 3.289 50 70 DGIALO CCc1nnc(C[NH2+]C(C)(c2ccccc2)c2ccccc2)[nH]1 ZINC000160413921 432719379 /nfs/dbraw/zinc/71/93/79/432719379.db2.gz KMNQVMIBKXDDDT-UHFFFAOYSA-N 1 2 306.413 3.420 50 70 DGIALO c1cn(Cc2ccc(NC3CCC4(CC3)OCCO4)cc2)c[nH+]1 ZINC000161128691 400739079 /nfs/dbraw/zinc/73/90/79/400739079.db2.gz FVIVBACUAKDUSX-UHFFFAOYSA-N 1 2 313.401 3.029 50 70 DGIALO Cc1cc(=O)c(O)c(C[N@H+]2CC=C(c3ccc(F)cc3)CC2)o1 ZINC000217600937 432656448 /nfs/dbraw/zinc/65/64/48/432656448.db2.gz QHOKNMCFNHOWDI-UHFFFAOYSA-N 1 2 315.344 3.082 50 70 biogenic DGIALO Cc1cc(=O)c(O)c(C[N@@H+]2CC=C(c3ccc(F)cc3)CC2)o1 ZINC000217600937 432656450 /nfs/dbraw/zinc/65/64/50/432656450.db2.gz QHOKNMCFNHOWDI-UHFFFAOYSA-N 1 2 315.344 3.082 50 70 biogenic DGIALO Cn1ccc(NC(=O)Nc2cccc(Oc3cc[nH+]cc3)c2)n1 ZINC000160314374 323214435 /nfs/dbraw/zinc/21/44/35/323214435.db2.gz MVKPZVIUKPLPHK-UHFFFAOYSA-N 1 2 309.329 3.251 50 70 DGIALO CC(=O)c1cc(CN2CC[N@@H+](C)[C@@H](c3ccccc3)C2)cs1 ZINC000217096045 432654534 /nfs/dbraw/zinc/65/45/34/432654534.db2.gz QXMXMHRMVLLYOM-QGZVFWFLSA-N 1 2 314.454 3.439 50 70 DGIALO CC(=O)c1cc(CN2CC[N@H+](C)[C@@H](c3ccccc3)C2)cs1 ZINC000217096045 432654538 /nfs/dbraw/zinc/65/45/38/432654538.db2.gz QXMXMHRMVLLYOM-QGZVFWFLSA-N 1 2 314.454 3.439 50 70 DGIALO CC(=O)c1cc(C[N@H+]2CCN(C)[C@@H](c3ccccc3)C2)cs1 ZINC000217096045 432654540 /nfs/dbraw/zinc/65/45/40/432654540.db2.gz QXMXMHRMVLLYOM-QGZVFWFLSA-N 1 2 314.454 3.439 50 70 DGIALO CC(=O)c1cc(C[N@@H+]2CCN(C)[C@@H](c3ccccc3)C2)cs1 ZINC000217096045 432654545 /nfs/dbraw/zinc/65/45/45/432654545.db2.gz QXMXMHRMVLLYOM-QGZVFWFLSA-N 1 2 314.454 3.439 50 70 DGIALO CCC[C@H](NC(=O)CCc1ccc(F)c(F)c1)c1[nH+]ccn1C ZINC000218768634 432659972 /nfs/dbraw/zinc/65/99/72/432659972.db2.gz RJPVMQHPKVLLJR-HNNXBMFYSA-N 1 2 321.371 3.289 50 70 DGIALO CCCc1ccc(CN2CCc3[nH+]c[nH]c3[C@H]2c2ccccn2)o1 ZINC000218665437 432660212 /nfs/dbraw/zinc/66/02/12/432660212.db2.gz LDCJRQHNFFFEBP-LJQANCHMSA-N 1 2 322.412 3.498 50 70 DGIALO CSc1ccc(CNc2cc(C3CC(O)C3)[nH+]c(C)n2)cc1 ZINC000218743126 432660877 /nfs/dbraw/zinc/66/08/77/432660877.db2.gz OQVOKNRVRYCKDH-UHFFFAOYSA-N 1 2 315.442 3.357 50 70 DGIALO CC[C@@H](NC(=O)c1ccc(N2CCCC2)cc1)c1[nH]cc(C)[nH+]1 ZINC000217002266 432653552 /nfs/dbraw/zinc/65/35/52/432653552.db2.gz HVVIPHOGSYDAOC-MRXNPFEDSA-N 1 2 312.417 3.199 50 70 DGIALO CC(=O)c1cccc(C(=O)N2CC[N@@H+](C)[C@H](c3ccccc3)C2)c1 ZINC000217119964 432654823 /nfs/dbraw/zinc/65/48/23/432654823.db2.gz YSVNXWZCHQMPAM-IBGZPJMESA-N 1 2 322.408 3.018 50 70 DGIALO CC(=O)c1cccc(C(=O)N2CC[N@H+](C)[C@H](c3ccccc3)C2)c1 ZINC000217119964 432654827 /nfs/dbraw/zinc/65/48/27/432654827.db2.gz YSVNXWZCHQMPAM-IBGZPJMESA-N 1 2 322.408 3.018 50 70 DGIALO Cc1[nH+]c2cc(CNC(=O)c3cccn3C(C)C)ccc2n1C ZINC000218328829 432658108 /nfs/dbraw/zinc/65/81/08/432658108.db2.gz GQJLDBQTMHTFMO-UHFFFAOYSA-N 1 2 310.401 3.194 50 70 DGIALO CCC[C@@H](NC(=O)c1ccccc1SC)c1[nH+]ccn1C ZINC000218722159 432660808 /nfs/dbraw/zinc/66/08/08/432660808.db2.gz RQUWENPICPSNEF-CYBMUJFWSA-N 1 2 303.431 3.413 50 70 DGIALO CSCc1ccc(C(=O)NCc2cn3c(cccc3C)[nH+]2)o1 ZINC000216980792 432651897 /nfs/dbraw/zinc/65/18/97/432651897.db2.gz SVKDIELRFDEHSN-UHFFFAOYSA-N 1 2 315.398 3.029 50 70 DGIALO CN(CCn1cc[nH+]c1)C(=O)c1ccccc1Oc1ccccc1 ZINC000218762355 432661106 /nfs/dbraw/zinc/66/11/06/432661106.db2.gz RCMCXZFKDJLKHV-UHFFFAOYSA-N 1 2 321.380 3.448 50 70 DGIALO O=C(Nc1ccccc1Cl)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000159750346 186139107 /nfs/dbraw/zinc/13/91/07/186139107.db2.gz UMRTXWAWYBCGLZ-LBPRGKRZSA-N 1 2 316.792 3.135 50 70 DGIALO Cc1cc(C)c(CNC(=O)CCc2ccc(N(C)C)cc2)c[nH+]1 ZINC000218402259 432658285 /nfs/dbraw/zinc/65/82/85/432658285.db2.gz RZLVPGMDXHXOQR-UHFFFAOYSA-N 1 2 311.429 3.013 50 70 DGIALO O=C(Cn1cc[nH+]c1)N1CCCCC[C@@H]1c1cccc(F)c1 ZINC000218676758 432660550 /nfs/dbraw/zinc/66/05/50/432660550.db2.gz PUYKKKRWXOJNFX-MRXNPFEDSA-N 1 2 301.365 3.166 50 70 DGIALO O=C(Nc1ccccc1Cl)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000159750227 186139078 /nfs/dbraw/zinc/13/90/78/186139078.db2.gz UMRTXWAWYBCGLZ-GFCCVEGCSA-N 1 2 316.792 3.135 50 70 DGIALO CCCc1ccc(CN2CCc3[nH+]c[nH]c3[C@@H]2c2ccccn2)o1 ZINC000218665356 432660431 /nfs/dbraw/zinc/66/04/31/432660431.db2.gz LDCJRQHNFFFEBP-IBGZPJMESA-N 1 2 322.412 3.498 50 70 DGIALO O=C(Cn1cc[nH+]c1)N1CCCCC[C@H]1c1cccc(F)c1 ZINC000218676825 432660758 /nfs/dbraw/zinc/66/07/58/432660758.db2.gz PUYKKKRWXOJNFX-INIZCTEOSA-N 1 2 301.365 3.166 50 70 DGIALO CC(=O)c1cccc(C(=O)N2CC[N@@H+](C)[C@@H](c3ccccc3)C2)c1 ZINC000217119946 432654841 /nfs/dbraw/zinc/65/48/41/432654841.db2.gz YSVNXWZCHQMPAM-LJQANCHMSA-N 1 2 322.408 3.018 50 70 DGIALO CC(=O)c1cccc(C(=O)N2CC[N@H+](C)[C@@H](c3ccccc3)C2)c1 ZINC000217119946 432654844 /nfs/dbraw/zinc/65/48/44/432654844.db2.gz YSVNXWZCHQMPAM-LJQANCHMSA-N 1 2 322.408 3.018 50 70 DGIALO CCC[C@H](NC(=O)c1ccccc1SC)c1[nH+]ccn1C ZINC000218722234 432660649 /nfs/dbraw/zinc/66/06/49/432660649.db2.gz RQUWENPICPSNEF-ZDUSSCGKSA-N 1 2 303.431 3.413 50 70 DGIALO