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@H]1CCCC[N@@H+]1Cc1c([O-])ccc2ccccc21 ZINC000000947493 567936944 /nfs/dbraw/zinc/93/69/44/567936944.db2.gz UCEHWYYWQMPXQZ-HNNXBMFYSA-N 0 1 269.388 4.310 50 10 CICAMN CC[C@H]1CCCC[N@H+]1Cc1c([O-])ccc2ccccc21 ZINC000000947493 567936945 /nfs/dbraw/zinc/93/69/45/567936945.db2.gz UCEHWYYWQMPXQZ-HNNXBMFYSA-N 0 1 269.388 4.310 50 10 CICAMN Oc1c(Cl)cc(Cl)cc1CNc1cccc(F)c1 ZINC000000280333 567824087 /nfs/dbraw/zinc/82/40/87/567824087.db2.gz YGEAGPIAXLCYFX-UHFFFAOYSA-N 0 1 286.133 4.450 50 10 CICAMN CC[C@@H]1CCCC[N@@H+]1Cc1cc(-c2ccccn2)ccc1[O-] ZINC000012164155 567862299 /nfs/dbraw/zinc/86/22/99/567862299.db2.gz FSYKIRIYZLTRTG-QGZVFWFLSA-N 0 1 296.414 4.219 50 10 CICAMN CC[C@@H]1CCCC[N@H+]1Cc1cc(-c2ccccn2)ccc1[O-] ZINC000012164155 567862301 /nfs/dbraw/zinc/86/23/01/567862301.db2.gz FSYKIRIYZLTRTG-QGZVFWFLSA-N 0 1 296.414 4.219 50 10 CICAMN CC[N@H+](Cc1ccccc1)Cc1cc(Cl)ccc1[O-] ZINC000000216286 567935635 /nfs/dbraw/zinc/93/56/35/567935635.db2.gz CEMNIBXUIDFQSY-UHFFFAOYSA-N 0 1 275.779 4.068 50 10 CICAMN CC[N@@H+](Cc1ccccc1)Cc1cc(Cl)ccc1[O-] ZINC000000216286 567935636 /nfs/dbraw/zinc/93/56/36/567935636.db2.gz CEMNIBXUIDFQSY-UHFFFAOYSA-N 0 1 275.779 4.068 50 10 CICAMN O=C1C=CC(=NNc2n[nH]c(-c3ccc(Cl)cc3)n2)C=C1 ZINC000252320604 570374086 /nfs/dbraw/zinc/37/40/86/570374086.db2.gz DHNYBJUMWGIDCH-UHFFFAOYSA-N 0 1 299.721 4.246 50 10 CICAMN CCc1ccc(O)c(N=Nc2cc(OC)ccc2OC)c1 ZINC000004615934 169990526 /nfs/dbraw/zinc/99/05/26/169990526.db2.gz IEOQVFDRSPTPHM-ISLYRVAYSA-N 0 1 286.331 4.387 50 10 CICAMN C[C@H]([NH2+]C1CCCCC1)c1cc(Cl)ccc1[O-] ZINC000012383662 567863030 /nfs/dbraw/zinc/86/30/30/567863030.db2.gz ADPZROWFBBLIDB-JTQLQIEISA-N 0 1 253.773 4.029 50 10 CICAMN CCCCN1CCCc2cc(CNCc3ccco3)ccc21 ZINC000032919774 567886224 /nfs/dbraw/zinc/88/62/24/567886224.db2.gz PLTHSBGPWPHUGC-UHFFFAOYSA-N 0 1 298.430 4.122 50 10 CICAMN CC[C@@H]1CCCC[N@@H+]1Cc1c([O-])ccc2ccccc21 ZINC000000947494 567936931 /nfs/dbraw/zinc/93/69/31/567936931.db2.gz UCEHWYYWQMPXQZ-OAHLLOKOSA-N 0 1 269.388 4.310 50 10 CICAMN CC[C@@H]1CCCC[N@H+]1Cc1c([O-])ccc2ccccc21 ZINC000000947494 567936932 /nfs/dbraw/zinc/93/69/32/567936932.db2.gz UCEHWYYWQMPXQZ-OAHLLOKOSA-N 0 1 269.388 4.310 50 10 CICAMN Cc1cccc(NCc2cc(Cl)cc(Cl)c2[O-])[nH+]1 ZINC000018122153 567940250 /nfs/dbraw/zinc/94/02/50/567940250.db2.gz VRNISOXPCNGGKQ-UHFFFAOYSA-N 0 1 283.158 4.015 50 10 CICAMN O=C1C=CC(=NNc2n[nH]c(-c3ccc(Cl)cc3)n2)C=C1 ZINC000018190446 567940394 /nfs/dbraw/zinc/94/03/94/567940394.db2.gz DHNYBJUMWGIDCH-HTXNQAPBSA-N 0 1 299.721 4.246 50 10 CICAMN CC[C@H]1CCCC[N@@H+]1Cc1cc(-c2ccccn2)ccc1[O-] ZINC000012164159 567862378 /nfs/dbraw/zinc/86/23/78/567862378.db2.gz FSYKIRIYZLTRTG-KRWDZBQOSA-N 0 1 296.414 4.219 50 10 CICAMN CC[C@H]1CCCC[N@H+]1Cc1cc(-c2ccccn2)ccc1[O-] ZINC000012164159 567862379 /nfs/dbraw/zinc/86/23/79/567862379.db2.gz FSYKIRIYZLTRTG-KRWDZBQOSA-N 0 1 296.414 4.219 50 10 CICAMN C[C@H]([NH2+]Cc1cc(Cl)ccc1[O-])c1ccc(F)cc1 ZINC000020095671 567880794 /nfs/dbraw/zinc/88/07/94/567880794.db2.gz PIHGYVRGQHZVKF-JTQLQIEISA-N 0 1 279.742 4.036 50 10 CICAMN Cc1cccc(C)c1N([O-])[N+](=O)c1c(C)cccc1C ZINC000012462888 570395240 /nfs/dbraw/zinc/39/52/40/570395240.db2.gz MOIONWYNTORJQI-ISLYRVAYSA-N 0 1 270.332 4.356 50 10 CICAMN CCN(CC)c1ccc(-c2nc3ccc(C)cc3[nH]2)cc1 ZINC000000520768 567833249 /nfs/dbraw/zinc/83/32/49/567833249.db2.gz VXVDEUDTOMXWDN-UHFFFAOYSA-N 0 1 279.387 4.385 50 10 CICAMN C[C@@H]([NH2+]Cc1cc(Cl)ccc1[O-])c1ccc(F)cc1 ZINC000020095669 567880761 /nfs/dbraw/zinc/88/07/61/567880761.db2.gz PIHGYVRGQHZVKF-SNVBAGLBSA-N 0 1 279.742 4.036 50 10 CICAMN [O-]c1ccc(-c2cccnc2)cc1C[NH2+]C1CCCCCC1 ZINC000014977082 567869768 /nfs/dbraw/zinc/86/97/68/567869768.db2.gz PTFQVWRDYAJXAM-UHFFFAOYSA-N 0 1 296.414 4.267 50 10 CICAMN [O-]c1cc2[nH]c3ccccc3c2cc1C[NH+]1CCCCC1 ZINC000012844758 567115213 /nfs/dbraw/zinc/11/52/13/567115213.db2.gz ZWULXSZHIQVCLK-UHFFFAOYSA-N 0 1 280.371 4.013 50 10 CICAMN Cc1cc[nH+]c(NCc2cc(Cl)cc(Cl)c2[O-])c1 ZINC000019238211 567877152 /nfs/dbraw/zinc/87/71/52/567877152.db2.gz VRFLTTSKGURQKS-UHFFFAOYSA-N 0 1 283.158 4.015 50 10 CICAMN C[N@H+](Cc1c([O-])ccc2ccccc21)C1CCCCC1 ZINC000003115792 567161335 /nfs/dbraw/zinc/16/13/35/567161335.db2.gz GSGHUPMMVLRKMQ-UHFFFAOYSA-N 0 1 269.388 4.310 50 10 CICAMN C[N@@H+](Cc1c([O-])ccc2ccccc21)C1CCCCC1 ZINC000003115792 567161342 /nfs/dbraw/zinc/16/13/42/567161342.db2.gz GSGHUPMMVLRKMQ-UHFFFAOYSA-N 0 1 269.388 4.310 50 10 CICAMN CSc1ccc(C[NH2+]Cc2cc(Cl)ccc2[O-])cc1 ZINC000040477041 174282945 /nfs/dbraw/zinc/28/29/45/174282945.db2.gz OZYVBCCZSBMYJG-UHFFFAOYSA-N 0 1 293.819 4.057 50 10 CICAMN C[C@@H]([NH2+]C1CCCCC1)c1cc(Cl)ccc1[O-] ZINC000012383663 567863042 /nfs/dbraw/zinc/86/30/42/567863042.db2.gz ADPZROWFBBLIDB-SNVBAGLBSA-N 0 1 253.773 4.029 50 10 CICAMN CN(C)c1ccc(N=Nc2ccc3nc[nH]c3c2)cc1 ZINC000005542548 170111307 /nfs/dbraw/zinc/11/13/07/170111307.db2.gz WFCWCGCKZSPYGF-VHEBQXMUSA-N 0 1 265.320 4.044 50 10 CICAMN