smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C=O)cc(CN2CC[NH+](CC(=O)[O-])CC2)c1O ZINC001738810788 1187660230 /nfs/dbraw/zinc/66/02/30/1187660230.db2.gz RSYLKJBHCRPXPX-UHFFFAOYSA-N 0 2 308.334 0.416 40 10 DCCBLN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc([N+](=O)[O-])c1O ZINC000003141768 294975142 /nfs/dbraw/zinc/97/51/42/294975142.db2.gz OOVOOFWGPOGELA-UHFFFAOYSA-N 0 2 323.286 0.223 40 10 DCCBLN CN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)C(=O)N(C)C1=S ZINC000005982155 395682903 /nfs/dbraw/zinc/68/29/03/395682903.db2.gz AWPIYEXZVCOZQF-UHFFFAOYSA-N 0 2 321.314 0.899 40 10 DCCBLN COc1ccccc1N1C(=O)NC(=O)C(=CN(C)CCO)C1=O ZINC000408532505 534129709 /nfs/dbraw/zinc/12/97/09/534129709.db2.gz MXGCSAUJWGPXNJ-MDZDMXLPSA-N 0 2 319.317 0.086 40 10 DCCBLN CCc1ccccc1N1C(=O)NC(=O)C(=CN(C)CCO)C1=O ZINC000408537963 529586657 /nfs/dbraw/zinc/58/66/57/529586657.db2.gz IPJXDYJDRIXXIF-ZRDIBKRKSA-N 0 2 317.345 0.640 40 10 DCCBLN C[C@H]1CCCCN1N=Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000001691243 395681150 /nfs/dbraw/zinc/68/11/50/395681150.db2.gz HIGWGWZKJVLWIX-ZQHZZJAZSA-N 0 2 305.342 0.833 40 10 DCCBLN CC(=O)N/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O ZINC000408534728 417167766 /nfs/dbraw/zinc/16/77/66/417167766.db2.gz WONOVSOEQUUFSI-SOFGYWHQSA-N 0 2 307.693 0.943 40 10 DCCBLN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O ZINC000100711165 304094340 /nfs/dbraw/zinc/09/43/40/304094340.db2.gz MFFPEGFJBWIOEQ-GARJFASQSA-N 0 2 323.736 0.923 40 10 DCCBLN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O ZINC000100711165 304094341 /nfs/dbraw/zinc/09/43/41/304094341.db2.gz MFFPEGFJBWIOEQ-GARJFASQSA-N 0 2 323.736 0.923 40 10 DCCBLN [NH3+]C1C(S(=O)(=O)[O-])=CC(O)=C2C(=O)c3ccccc3C(=O)[C@H]21 ZINC000101825362 415594762 /nfs/dbraw/zinc/59/47/62/415594762.db2.gz AXYUZECZIHCTHN-GHMZBOCLSA-N 0 2 321.310 0.812 40 10 DCCBLN [NH3+]C1C(S(=O)(=O)[O-])=CC(O)=C2C(=O)c3ccccc3C(=O)C21 ZINC000101825362 415594775 /nfs/dbraw/zinc/59/47/75/415594775.db2.gz AXYUZECZIHCTHN-GHMZBOCLSA-N 0 2 321.310 0.812 40 10 DCCBLN CC1CCN(N=Nc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)CC1 ZINC000001691244 415126709 /nfs/dbraw/zinc/12/67/09/415126709.db2.gz DGIMUZCEBVCVEW-WUKNDPDISA-N 0 2 305.342 0.691 40 10 DCCBLN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@@H]2CC=C(Cl)C[C@@H]2C1=O ZINC000018323259 304095044 /nfs/dbraw/zinc/09/50/44/304095044.db2.gz MFFPEGFJBWIOEQ-OUAUKWLOSA-N 0 2 323.736 0.923 40 10 DCCBLN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@@H]2CC=C(Cl)C[C@@H]2C1=O ZINC000018323259 304095049 /nfs/dbraw/zinc/09/50/49/304095049.db2.gz MFFPEGFJBWIOEQ-OUAUKWLOSA-N 0 2 323.736 0.923 40 10 DCCBLN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O ZINC000009208675 395685183 /nfs/dbraw/zinc/68/51/83/395685183.db2.gz MFFPEGFJBWIOEQ-GMTAPVOTSA-N 0 2 323.736 0.923 40 10 DCCBLN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O ZINC000009208675 395685184 /nfs/dbraw/zinc/68/51/84/395685184.db2.gz MFFPEGFJBWIOEQ-GMTAPVOTSA-N 0 2 323.736 0.923 40 10 DCCBLN CCOc1ccc(N2C(=O)NC(=O)C(=CNC(C)=O)C2=O)cc1 ZINC000408536308 528482978 /nfs/dbraw/zinc/48/29/78/528482978.db2.gz WBYCQXWEZWMXRK-XYOKQWHBSA-N 0 2 317.301 0.688 40 10 DCCBLN [NH3+]C1C(S(=O)(=O)[O-])=CC(O)=C2C(=O)c3ccccc3C(=O)[C@H]21 ZINC000101825357 415597228 /nfs/dbraw/zinc/59/72/28/415597228.db2.gz AXYUZECZIHCTHN-WDEREUQCSA-N 0 2 321.310 0.812 40 10 DCCBLN [NH3+]C1C(S(=O)(=O)[O-])=CC(O)=C2C(=O)c3ccccc3C(=O)C21 ZINC000101825357 415597236 /nfs/dbraw/zinc/59/72/36/415597236.db2.gz AXYUZECZIHCTHN-WDEREUQCSA-N 0 2 321.310 0.812 40 10 DCCBLN CN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2O)C(=O)N(C)C1=S ZINC000408960745 397358271 /nfs/dbraw/zinc/35/82/71/397358271.db2.gz IKCJMOKLPXYTEQ-UHFFFAOYSA-N 0 2 321.314 0.899 40 10 DCCBLN C[C@@H]1CCCCN1N=Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000002043969 296307632 /nfs/dbraw/zinc/30/76/32/296307632.db2.gz HIGWGWZKJVLWIX-HEKIWLDQSA-N 0 2 305.342 0.833 40 10 DCCBLN CCc1ccc(N2C(=O)NC(=O)C(=CNNCCO)C2=O)cc1 ZINC000038187652 1171454534 /nfs/dbraw/zinc/45/45/34/1171454534.db2.gz WQPDWRPUIOOWKG-XFXZXTDPSA-N 0 2 318.333 0.643 40 10 DCCBLN CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)NC1=S ZINC000006578459 395682925 /nfs/dbraw/zinc/68/29/25/395682925.db2.gz YXROEPPVLIAPEE-QPJJXVBHSA-N 0 2 307.287 0.557 40 10 DCCBLN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@@H]2CC(Cl)=CC[C@@H]2C1=O ZINC000102674808 395771169 /nfs/dbraw/zinc/77/11/69/395771169.db2.gz MFFPEGFJBWIOEQ-HBNTYKKESA-N 0 2 323.736 0.923 40 10 DCCBLN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@@H]2CC(Cl)=CC[C@@H]2C1=O ZINC000102674808 395771170 /nfs/dbraw/zinc/77/11/70/395771170.db2.gz MFFPEGFJBWIOEQ-HBNTYKKESA-N 0 2 323.736 0.923 40 10 DCCBLN Cc1cccc(N2C(=O)NC(=O)C(=CNNCCO)C2=O)c1 ZINC000038169855 1171453113 /nfs/dbraw/zinc/45/31/13/1171453113.db2.gz BZTVCUXRMXJQPC-FLIBITNWSA-N 0 2 304.306 0.389 40 10 DCCBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNNCCO ZINC000038169132 1171453100 /nfs/dbraw/zinc/45/31/00/1171453100.db2.gz RFVFYCXJQMFEOE-YFHOEESVSA-N 0 2 324.724 0.734 40 10 DCCBLN [NH3+]C1C(S(=O)(=O)[O-])=CC(O)=C2C(=O)c3ccccc3C(=O)[C@@H]21 ZINC000020265370 182201100 /nfs/dbraw/zinc/20/11/00/182201100.db2.gz AXYUZECZIHCTHN-MNOVXSKESA-N 0 2 321.310 0.812 40 10 DCCBLN [NH3+]C1C(S(=O)(=O)[O-])=CC(O)=C2C(=O)c3ccccc3C(=O)C21 ZINC000020265370 182201101 /nfs/dbraw/zinc/20/11/01/182201101.db2.gz AXYUZECZIHCTHN-MNOVXSKESA-N 0 2 321.310 0.812 40 10 DCCBLN Cc1ccc(C)c(N2C(=O)NC(=O)C(=CNCCO)C2=O)c1 ZINC000408533303 533675070 /nfs/dbraw/zinc/67/50/70/533675070.db2.gz OKNGUYITXJGYFC-DHZHZOJOSA-N 0 2 303.318 0.352 40 10 DCCBLN C[C@@H]1CCCN(N=Nc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1 ZINC000017782070 415154254 /nfs/dbraw/zinc/15/42/54/415154254.db2.gz OZGNTMGMSYBCHF-HEKIWLDQSA-N 0 2 305.342 0.691 40 10 DCCBLN [NH3+]C1C(S(=O)(=O)[O-])=CC(O)=C2C(=O)c3ccccc3C(=O)[C@@H]21 ZINC000101825368 415595782 /nfs/dbraw/zinc/59/57/82/415595782.db2.gz AXYUZECZIHCTHN-QWRGUYRKSA-N 0 2 321.310 0.812 40 10 DCCBLN [NH3+]C1C(S(=O)(=O)[O-])=CC(O)=C2C(=O)c3ccccc3C(=O)C21 ZINC000101825368 415595790 /nfs/dbraw/zinc/59/57/90/415595790.db2.gz AXYUZECZIHCTHN-QWRGUYRKSA-N 0 2 321.310 0.812 40 10 DCCBLN