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)CCC[N@H+]1CCN(Cc2ccccc2)C[C@@H](O)C1 ZINC000217458077 382786789 /nfs/dbraw/zinc/78/67/89/382786789.db2.gz DQGPHJQYJAUJOV-SFHVURJKSA-N 1 1 290.451 2.601 50 70 CFIAMO O[C@H]1[C@@H]2CC[C@H]1C[N@H+](C/C=C/c1ccc(F)cc1)C2 ZINC000217711376 189711407 /nfs/dbraw/zinc/71/14/07/189711407.db2.gz DOGUZJJWIDZUMQ-QWEWQFGXSA-N 1 1 261.340 2.542 50 70 CFIAMO Fc1ccc(-c2cn[nH]c2[C@H]2CCC[NH2+]C2)cc1F ZINC000216967892 382785217 /nfs/dbraw/zinc/78/52/17/382785217.db2.gz JJXLLLBXWQJZNZ-JTQLQIEISA-N 1 1 263.291 2.822 50 70 CFIAMO O[C@H]1[C@@H]2CC[C@H]1C[N@@H+](Cc1ccc(Cl)c(F)c1)C2 ZINC000216974441 382785309 /nfs/dbraw/zinc/78/53/09/382785309.db2.gz LHIYHIVXWHZFFA-YABSGUDNSA-N 1 1 269.747 2.682 50 70 CFIAMO O[C@H]1[C@@H]2CC[C@H]1C[N@H+](Cc1ccc(Cl)c(F)c1)C2 ZINC000216974441 382785310 /nfs/dbraw/zinc/78/53/10/382785310.db2.gz LHIYHIVXWHZFFA-YABSGUDNSA-N 1 1 269.747 2.682 50 70 CFIAMO COc1ccccc1CNn1cc(-c2ccccc2)[nH+]c1N ZINC000216961947 534094181 /nfs/dbraw/zinc/09/41/81/534094181.db2.gz GNWKPJQMHBJUNI-UHFFFAOYSA-N 1 1 294.358 2.885 50 70 CFIAMO CSc1cccc(C[N@@H+]2C[C@H]3CC[C@@H](C2)[C@H]3O)c1 ZINC000216961020 189707607 /nfs/dbraw/zinc/70/76/07/189707607.db2.gz VYLUFFPEVUAAJB-NHAGDIPZSA-N 1 1 263.406 2.611 50 70 CFIAMO NC(=O)c1ccccc1C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000218385825 382790321 /nfs/dbraw/zinc/79/03/21/382790321.db2.gz AZPDSKVHYADFSR-GOEBONIOSA-N 1 1 272.392 2.593 50 70 CFIAMO CCSCCC(=O)N1CC[N@H+](C)[C@H](c2ccccc2)C1 ZINC000218241411 382790020 /nfs/dbraw/zinc/79/00/20/382790020.db2.gz QTQOCSKOTADNHX-HNNXBMFYSA-N 1 1 292.448 2.645 50 70 CFIAMO CCSCCC(=O)N1CC[N@@H+](C)[C@H](c2ccccc2)C1 ZINC000218241411 382790022 /nfs/dbraw/zinc/79/00/22/382790022.db2.gz QTQOCSKOTADNHX-HNNXBMFYSA-N 1 1 292.448 2.645 50 70 CFIAMO CCO[C@H]1C[N@@H+](Cc2ccc(C3CCCC3)s2)C[C@@H]1O ZINC000218631152 393758637 /nfs/dbraw/zinc/75/86/37/393758637.db2.gz XNTDXSGNWGDWIN-GJZGRUSLSA-N 1 1 295.448 2.987 50 70 CFIAMO CCOc1cc2c(cc1CN1CC[N@@H+](C)[C@@H](C)C1)CCC2 ZINC000217216694 393757067 /nfs/dbraw/zinc/75/70/67/393757067.db2.gz HFGYBFQJBNLYRI-AWEZNQCLSA-N 1 1 288.435 2.710 50 70 CFIAMO CC[N@@H+](C)Cc1cnc(NCc2ccccc2)nc1 ZINC000218309835 382789767 /nfs/dbraw/zinc/78/97/67/382789767.db2.gz AISGXWHOGFANFR-UHFFFAOYSA-N 1 1 256.353 2.540 50 70 CFIAMO Fc1ccc(-c2cn[nH]c2[C@@H]2CCC[NH2+]C2)cc1F ZINC000216967875 382785251 /nfs/dbraw/zinc/78/52/51/382785251.db2.gz JJXLLLBXWQJZNZ-SNVBAGLBSA-N 1 1 263.291 2.822 50 70 CFIAMO CCc1nccc(CN2CC[N@@H+](C)[C@@H](c3ccccc3)C2)n1 ZINC000217446765 382786987 /nfs/dbraw/zinc/78/69/87/382786987.db2.gz OBKXHQJKOIZEBV-QGZVFWFLSA-N 1 1 296.418 2.528 50 70 CFIAMO CCSCCC(=O)N1CC[N@H+](C)[C@@H](c2ccccc2)C1 ZINC000218241350 382790058 /nfs/dbraw/zinc/79/00/58/382790058.db2.gz QTQOCSKOTADNHX-OAHLLOKOSA-N 1 1 292.448 2.645 50 70 CFIAMO CCSCCC(=O)N1CC[N@@H+](C)[C@@H](c2ccccc2)C1 ZINC000218241350 382790060 /nfs/dbraw/zinc/79/00/60/382790060.db2.gz QTQOCSKOTADNHX-OAHLLOKOSA-N 1 1 292.448 2.645 50 70 CFIAMO c1cn(CC[N@H+]2CC[C@@H](CSc3ccccc3)C2)cn1 ZINC000159855997 378735455 /nfs/dbraw/zinc/73/54/55/378735455.db2.gz FPOBHXNAOWBOIN-OAHLLOKOSA-N 1 1 287.432 2.997 50 70 CFIAMO Cc1cccc(CN2CC[N@H+](C)[C@@H](c3ccccc3)C2)n1 ZINC000217198495 393756637 /nfs/dbraw/zinc/75/66/37/393756637.db2.gz VTXDCMFQXRPPMT-GOSISDBHSA-N 1 1 281.403 2.879 50 70 CFIAMO Cc1cccc(C[N@H+]2CCN(C)[C@@H](c3ccccc3)C2)n1 ZINC000217198495 393756638 /nfs/dbraw/zinc/75/66/38/393756638.db2.gz VTXDCMFQXRPPMT-GOSISDBHSA-N 1 1 281.403 2.879 50 70 CFIAMO Cc1cccc(C[N@@H+]2CCN(C)[C@@H](c3ccccc3)C2)n1 ZINC000217198495 393756641 /nfs/dbraw/zinc/75/66/41/393756641.db2.gz VTXDCMFQXRPPMT-GOSISDBHSA-N 1 1 281.403 2.879 50 70 CFIAMO C[NH2+]C[C@@H]1CCC[N@H+]([C@@H](C)c2cccc(OC)c2)C1 ZINC000218070278 382788935 /nfs/dbraw/zinc/78/89/35/382788935.db2.gz RRFBGSKHALYDPT-KBPBESRZSA-N 1 1 262.397 2.688 50 70 CFIAMO C[NH2+]C[C@@H]1CCCN([C@@H](C)c2cccc(OC)c2)C1 ZINC000218070278 382788937 /nfs/dbraw/zinc/78/89/37/382788937.db2.gz RRFBGSKHALYDPT-KBPBESRZSA-N 1 1 262.397 2.688 50 70 CFIAMO CCc1ccc(C[N@@H+]2C[C@H]3CC[C@@H](C2)[C@H]3OC)nc1 ZINC000217192657 393756974 /nfs/dbraw/zinc/75/69/74/393756974.db2.gz DZFGUWKESBJMFN-FOLVSLTJSA-N 1 1 260.381 2.501 50 70 CFIAMO O[C@H]1[C@@H]2CC[C@H]1C[N@H+](Cc1ccc3cc(F)ccc3n1)C2 ZINC000217441050 382786838 /nfs/dbraw/zinc/78/68/38/382786838.db2.gz FETARAXTZWSIPK-LAQFHYBYSA-N 1 1 286.350 2.577 50 70 CFIAMO C[C@@H]1C[N@H+](Cc2ccc3ccn(C)c3c2)C[C@H](C)O1 ZINC000218677979 382790675 /nfs/dbraw/zinc/79/06/75/382790675.db2.gz QTHZHGDKFXKKLH-BETUJISGSA-N 1 1 258.365 2.788 50 70 CFIAMO CCc1[nH+]ccn1CC(=O)N1CC[C@H](C2CCCCC2)C1 ZINC000218484619 382790372 /nfs/dbraw/zinc/79/03/72/382790372.db2.gz GOWLQOIAKRDXEO-HNNXBMFYSA-N 1 1 289.423 2.874 50 70 CFIAMO c1cn(CC[N@H+]2CC[C@H](CSc3ccccc3)C2)cn1 ZINC000159856094 378736200 /nfs/dbraw/zinc/73/62/00/378736200.db2.gz FPOBHXNAOWBOIN-HNNXBMFYSA-N 1 1 287.432 2.997 50 70 CFIAMO CCc1[nH+]ccn1CC(=O)N1CC[C@@H](C2CCCCC2)C1 ZINC000218484535 382790272 /nfs/dbraw/zinc/79/02/72/382790272.db2.gz GOWLQOIAKRDXEO-OAHLLOKOSA-N 1 1 289.423 2.874 50 70 CFIAMO CCCn1ccnc1CN1CC[N@@H+](C)[C@@H](c2ccccc2)C1 ZINC000217061577 570307648 /nfs/dbraw/zinc/30/76/48/570307648.db2.gz OMZAGCBHUDUEEA-QGZVFWFLSA-N 1 1 298.434 2.782 50 70 CFIAMO C[N@H+]1C[C@@H]2CC[C@H]1CN(C(=O)c1cc3ccccc3o1)C2 ZINC000217473598 382786826 /nfs/dbraw/zinc/78/68/26/382786826.db2.gz GQDUSCHPKXSTON-JSGCOSHPSA-N 1 1 284.359 2.599 50 70 CFIAMO C[NH+](C)C[C@H]1[C@@H]2CN(Cc3ccc(F)c(Cl)c3)C[C@H]12 ZINC000217957606 382788511 /nfs/dbraw/zinc/78/85/11/382788511.db2.gz PFHFFLHWHZJAAY-XYYAHUGASA-N 1 1 282.790 2.719 50 70 CFIAMO