smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+](C)(C)c1ccc(CC(=O)OCCCCn2ccc3cc([N+](=O)[O-])ccc32)cc1 ZINC000013524856 717108684 /nfs/dbraw/zinc/10/86/84/717108684.db2.gz SXJBLJOCQYWFIY-UHFFFAOYSA-N 1 0 410.494 4.312 1 5 HIBFRO Cc1ccc2c(c1)OCC(C(=O)Nc1ccc(C[N+](C)(C)C3CCOCC3)cc1)=C2 ZINC000034804392 717124838 /nfs/dbraw/zinc/12/48/38/717124838.db2.gz FVKYPFKYQOEVNL-UHFFFAOYSA-O 1 0 407.534 4.165 1 5 HIBFRO C[N+](C)(CCOc1ccccc1)C[C@@H]1COC(c2ccccc2)(c2ccccc2)O1 ZINC000013517530 717108381 /nfs/dbraw/zinc/10/83/81/717108381.db2.gz GTHCXFVEFGHMCA-RUZDIDTESA-N 1 0 404.530 4.459 1 5 HIBFRO CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)OC[C@H](O)C[N+](C)(C)C)CCC[C@]21C ZINC000299829628 717181258 /nfs/dbraw/zinc/18/12/58/717181258.db2.gz HSTMQVALRULKGG-XNOGGZAYSA-N 1 0 416.626 4.431 1 5 HIBFRO COc1cc(C(=O)OCCCC[N+](C)(C)C)cc(OC)c1OCCC1CCCC1 ZINC000026253663 717114162 /nfs/dbraw/zinc/11/41/62/717114162.db2.gz HILKWYAMELDRBU-UHFFFAOYSA-N 1 0 408.559 4.306 1 5 HIBFRO C[N+](C)(Cc1ccc(NC(=O)c2cccc(Br)c2)cc1)C1CCOCC1 ZINC000034804399 717124639 /nfs/dbraw/zinc/12/46/39/717124639.db2.gz SIVZKOVNOSRKRL-UHFFFAOYSA-O 1 0 418.355 4.457 1 5 HIBFRO CC[N+](C)(CC)CCCNC(=O)c1cnc2c3c1cccc3-c1ccccc1C2=O ZINC000043015979 717128541 /nfs/dbraw/zinc/12/85/41/717128541.db2.gz PMGNTUDELMPHHT-UHFFFAOYSA-O 1 0 402.518 4.053 1 5 HIBFRO CC(=O)c1c(OCc2cn([C@@H]3C[C@H]4CC[C@@H](C3)[N+]4(C)C)nn2)ccc2ccccc21 ZINC000100597457 717143626 /nfs/dbraw/zinc/14/36/26/717143626.db2.gz BUBYZNFTXXPLCS-MZADTFQBSA-N 1 0 405.522 4.155 1 5 HIBFRO COc1cc(C(=O)OCCCC[N+](C)(C)C)cc(OC)c1OCC1CCCCC1 ZINC000026252324 717114129 /nfs/dbraw/zinc/11/41/29/717114129.db2.gz UAZUYRHXOUDIKE-UHFFFAOYSA-N 1 0 408.559 4.306 1 5 HIBFRO C[N+]1(CCCNC(=O)c2cnc3c4c2cccc4-c2ccccc2C3=O)CCCCC1 ZINC000043010806 717128465 /nfs/dbraw/zinc/12/84/65/717128465.db2.gz PLXASKOPCYOAAZ-UHFFFAOYSA-O 1 0 414.529 4.197 1 5 HIBFRO C[N+](C)(C)C[C@H](c1c[nH]c2ccccc21)c1c(=O)c(O)c2[nH]ccc3[nH]ccc1c32 ZINC000205429014 717159804 /nfs/dbraw/zinc/15/98/04/717159804.db2.gz NTXHZXUCUATDRY-QGZVFWFLSA-O 1 0 401.490 4.034 1 5 HIBFRO C[N@@+]1(Cc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000261129644 717179116 /nfs/dbraw/zinc/17/91/16/717179116.db2.gz KVBKUXNXDGXGGR-QCDSWUKFSA-O 1 0 412.557 4.375 1 5 HIBFRO C[N+]1(Cc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000034802128 717124536 /nfs/dbraw/zinc/12/45/36/717124536.db2.gz KVBKUXNXDGXGGR-SUHMBNCMSA-O 1 0 412.557 4.375 1 5 HIBFRO CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(C[N+](C)(C)C)cc1 ZINC000040822262 717128096 /nfs/dbraw/zinc/12/80/96/717128096.db2.gz PIJANTJONDAQTF-QHCPKHFHSA-O 1 0 424.565 4.156 1 5 HIBFRO C[N@@+]1(Cc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000261129645 717178795 /nfs/dbraw/zinc/17/87/95/717178795.db2.gz KVBKUXNXDGXGGR-RNAHPLFWSA-O 1 0 412.557 4.375 1 5 HIBFRO COCC[N+]1(C)CCC(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)CC1 ZINC000013818041 717109868 /nfs/dbraw/zinc/10/98/68/717109868.db2.gz HNRGYIMKAVPBFM-UHFFFAOYSA-N 1 0 406.568 4.384 1 5 HIBFRO C[N+](C)(CCN1CC(c2ccccc2)(c2ccccc2)NC1=O)Cc1ccccc1 ZINC000034802325 717124680 /nfs/dbraw/zinc/12/46/80/717124680.db2.gz POYPWMLCUXGEFJ-UHFFFAOYSA-O 1 0 400.546 4.232 1 5 HIBFRO C[N@+]1(Cc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000261129646 717178983 /nfs/dbraw/zinc/17/89/83/717178983.db2.gz KVBKUXNXDGXGGR-SETSBSEESA-O 1 0 412.557 4.375 1 5 HIBFRO CC(C)n1nc(C(=O)NCC2CC[N+](C)(CCc3ccccc3)CC2)c2ccccc21 ZINC000095565998 717139318 /nfs/dbraw/zinc/13/93/18/717139318.db2.gz XXAVYPZWYXKXSK-UHFFFAOYSA-O 1 0 419.593 4.446 1 5 HIBFRO C[N+]1(C[C@@H]2c3ccccc3CCN2C(=O)[C@H]2CC(=O)c3ccc(Cl)cc32)CCCC1 ZINC000209466800 717161073 /nfs/dbraw/zinc/16/10/73/717161073.db2.gz HAGVWJUFTQHNFW-XZOQPEGZSA-N 1 0 423.964 4.376 1 5 HIBFRO C[N@+]1(Cc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000261129643 717179095 /nfs/dbraw/zinc/17/90/95/717179095.db2.gz KVBKUXNXDGXGGR-FYBSXPHGSA-O 1 0 412.557 4.375 1 5 HIBFRO CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C[N+](C)(C)C)cc1 ZINC000040822265 717127982 /nfs/dbraw/zinc/12/79/82/717127982.db2.gz PIJANTJONDAQTF-HSZRJFAPSA-O 1 0 424.565 4.156 1 5 HIBFRO C[N+]1(Cc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 ZINC000034802129 717124744 /nfs/dbraw/zinc/12/47/44/717124744.db2.gz KVBKUXNXDGXGGR-GOWJNXQMSA-O 1 0 412.557 4.375 1 5 HIBFRO C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cccc4ccnc-3c42)CCCCC1 ZINC000043009798 717128313 /nfs/dbraw/zinc/12/83/13/717128313.db2.gz APEFGTAGDTUVAK-UHFFFAOYSA-O 1 0 400.502 4.405 1 5 HIBFRO C[N+]1(C[C@H]2c3ccccc3CCN2C(=O)[C@H]2CC(=O)c3ccc(Cl)cc32)CCCC1 ZINC000209466831 717161135 /nfs/dbraw/zinc/16/11/35/717161135.db2.gz HAGVWJUFTQHNFW-GOTSBHOMSA-N 1 0 423.964 4.376 1 5 HIBFRO C[N+]1(CCCC(=O)Nc2ccc3c(c2)C(=O)c2cccc4ccnc-3c42)CCCC1 ZINC000028902627 717116262 /nfs/dbraw/zinc/11/62/62/717116262.db2.gz LTXZRZOBWUSZAK-UHFFFAOYSA-O 1 0 400.502 4.405 1 5 HIBFRO C[N+]1(C[C@@H]2c3ccccc3CCN2C(=O)[C@@H]2CC(=O)c3ccc(Cl)cc32)CCCC1 ZINC000209466737 717161105 /nfs/dbraw/zinc/16/11/05/717161105.db2.gz HAGVWJUFTQHNFW-DHIUTWEWSA-N 1 0 423.964 4.376 1 5 HIBFRO C[N+]1(C[C@H]2c3ccccc3CCN2C(=O)[C@@H]2CC(=O)c3ccc(Cl)cc32)CCCC1 ZINC000209466768 717161131 /nfs/dbraw/zinc/16/11/31/717161131.db2.gz HAGVWJUFTQHNFW-PKTZIBPZSA-N 1 0 423.964 4.376 1 5 HIBFRO CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)OC[C@@H](O)C[N+](C)(C)C)CCC[C@]21C ZINC000299829625 717181278 /nfs/dbraw/zinc/18/12/78/717181278.db2.gz HSTMQVALRULKGG-BKRIMNEDSA-N 1 0 416.626 4.431 1 5 HIBFRO C[N+]1(C)CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn32)CC1 ZINC000072102065 717133764 /nfs/dbraw/zinc/13/37/64/717133764.db2.gz YLAFBCWFVHRHHH-UHFFFAOYSA-N 1 0 402.497 4.099 1 5 HIBFRO C[N+](C)(CCOc1ccccc1)C[C@H]1COC(c2ccccc2)(c2ccccc2)O1 ZINC000013517533 717108544 /nfs/dbraw/zinc/10/85/44/717108544.db2.gz GTHCXFVEFGHMCA-VWLOTQADSA-N 1 0 404.530 4.459 1 5 HIBFRO