smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cc(=O)[n-]c(CN2CCOC[C@H]2C)n1 ZINC000160794281 384436244 /nfs/dbraw/zinc/43/62/44/384436244.db2.gz FBGDDESBRGBGJI-SECBINFHSA-N -1 3 237.303 0.965 20 70 BCIDHM CCc1cc(=O)[n-]c(CN2CCOC[C@@H]2C)n1 ZINC000160794122 384438427 /nfs/dbraw/zinc/43/84/27/384438427.db2.gz FBGDDESBRGBGJI-VIFPVBQESA-N -1 3 237.303 0.965 20 70 BCIDHM CC[C@](C)(O)C[N-]S(=O)(=O)Cc1ccon1 ZINC000160297226 384400395 /nfs/dbraw/zinc/40/03/95/384400395.db2.gz QKZTWZHXAIIDJC-VIFPVBQESA-N -1 3 248.304 0.255 20 70 BCIDHM CNC(=O)CNCc1cc([O-])cc(F)c1 ZINC000159589792 536490925 /nfs/dbraw/zinc/49/09/25/536490925.db2.gz DMDBJIWCIFHXNX-UHFFFAOYSA-N -1 3 212.224 0.367 20 70 BCIDHM CC(C)C(=O)NCCC[N-]C(=O)C(F)(F)F ZINC000216853152 592086889 /nfs/dbraw/zinc/08/68/89/592086889.db2.gz VTAIAQXESFBCPU-UHFFFAOYSA-N -1 3 240.225 0.827 20 70 BCIDHM COC(=O)C[C@H](C)C(=O)Nc1ncccc1[O-] ZINC000160481243 384415984 /nfs/dbraw/zinc/41/59/84/384415984.db2.gz RZZLJCMNEKSYJX-ZETCQYMHSA-N -1 3 238.243 0.925 20 70 BCIDHM O=C(CCn1cccn1)[N-]OCc1cccnc1 ZINC000160764224 384433420 /nfs/dbraw/zinc/43/34/20/384433420.db2.gz IDEKPSYOELWLAW-UHFFFAOYSA-N -1 3 246.270 0.916 20 70 BCIDHM CN(C)CCN(C)C(=O)CC(C)(C)NC(=O)[O-] ZINC000218154661 592152337 /nfs/dbraw/zinc/15/23/37/592152337.db2.gz RQDDRLLUMQCUST-UHFFFAOYSA-N -1 3 245.323 0.443 20 70 BCIDHM CC(=O)N[C@H](C)C(=O)Nc1ncccc1[O-] ZINC000159563378 345442831 /nfs/dbraw/zinc/44/28/31/345442831.db2.gz LAURBZPDIIMCGY-ZCFIWIBFSA-N -1 3 223.232 0.250 20 70 BCIDHM CCCCn1c(=O)[n-]nc1S(=O)(=O)CC ZINC000161200778 169035195 /nfs/dbraw/zinc/03/51/95/169035195.db2.gz NDHLBCGRAVMBJX-UHFFFAOYSA-N -1 3 233.293 0.577 20 70 BCIDHM CO[N-]C(=O)CCc1nc(-c2ccoc2)no1 ZINC000159421598 384331403 /nfs/dbraw/zinc/33/14/03/384331403.db2.gz UTUNOILFXOPUMH-UHFFFAOYSA-N -1 3 237.215 0.940 20 70 BCIDHM CCc1cc(=O)[n-]c(CN(CCO)C2CC2)n1 ZINC000160856119 384443561 /nfs/dbraw/zinc/44/35/61/384443561.db2.gz IHJIOSSYGCVJQM-UHFFFAOYSA-N -1 3 237.303 0.701 20 70 BCIDHM CCc1cc(=O)[n-]c(CN2CCOCC2)n1 ZINC000160472329 388069361 /nfs/dbraw/zinc/06/93/61/388069361.db2.gz KWHBBKIWBHLNSE-UHFFFAOYSA-N -1 3 223.276 0.577 20 70 BCIDHM COC(=O)[C@H](CC(C)C)[N-]C(=O)C(F)F ZINC000217609434 584911655 /nfs/dbraw/zinc/91/16/55/584911655.db2.gz YWIOGRPYHFGULO-LURJTMIESA-N -1 3 223.219 0.955 20 70 BCIDHM O=C(CCn1cncn1)[N-]OCc1cccnc1 ZINC000160854536 384440237 /nfs/dbraw/zinc/44/02/37/384440237.db2.gz XYUBFZCLRBXOND-UHFFFAOYSA-N -1 3 247.258 0.311 20 70 BCIDHM Cc1ccc([O-])c(CN2CCNC(=O)C2)n1 ZINC000160489474 387078923 /nfs/dbraw/zinc/07/89/23/387078923.db2.gz QONDTQWJZSHFSP-UHFFFAOYSA-N -1 3 221.260 0.027 20 70 BCIDHM CCc1cc(=O)[n-]c(Cn2ccnc2)n1 ZINC000160612953 388078497 /nfs/dbraw/zinc/07/84/97/388078497.db2.gz DINOUQWWHBALON-UHFFFAOYSA-N -1 3 204.233 0.989 20 70 BCIDHM CC[C@@](C)(O)C[N-]S(=O)(=O)Cc1ccon1 ZINC000160297379 171184687 /nfs/dbraw/zinc/18/46/87/171184687.db2.gz QKZTWZHXAIIDJC-SECBINFHSA-N -1 3 248.304 0.255 20 70 BCIDHM CN(CC(N)=O)Cc1cc([O-])cc(F)c1 ZINC000159819224 384510251 /nfs/dbraw/zinc/51/02/51/384510251.db2.gz ITJJAHRYFOVFTQ-UHFFFAOYSA-N -1 3 212.224 0.448 20 70 BCIDHM CC(=O)N[C@@H](C)C(=O)Nc1ncccc1[O-] ZINC000159563237 345442846 /nfs/dbraw/zinc/44/28/46/345442846.db2.gz LAURBZPDIIMCGY-LURJTMIESA-N -1 3 223.232 0.250 20 70 BCIDHM COC(=O)C[C@@H](C)C(=O)Nc1ncccc1[O-] ZINC000160481360 384413642 /nfs/dbraw/zinc/41/36/42/384413642.db2.gz RZZLJCMNEKSYJX-SSDOTTSWSA-N -1 3 238.243 0.925 20 70 BCIDHM CCc1cc(=O)[n-]c(CN2CCN(C)CC2)n1 ZINC000160461492 384414321 /nfs/dbraw/zinc/41/43/21/384414321.db2.gz IFSTUSFBZJSRTH-UHFFFAOYSA-N -1 3 236.319 0.492 20 70 BCIDHM Cc1ccc(CC(=O)[N-]OCCO)cc1 ZINC000159999887 384376458 /nfs/dbraw/zinc/37/64/58/384376458.db2.gz FEODQNLIGCGGDA-UHFFFAOYSA-N -1 3 209.245 0.578 20 70 BCIDHM COCC(=O)Nc1nnc(-c2ccc(C)o2)[n-]1 ZINC000160182850 174060890 /nfs/dbraw/zinc/06/08/90/174060890.db2.gz BSONHEKBYGQYSM-UHFFFAOYSA-N -1 3 236.231 0.958 20 70 BCIDHM COCC(=O)Nc1nc(-c2ccc(C)o2)n[n-]1 ZINC000160182850 174060891 /nfs/dbraw/zinc/06/08/91/174060891.db2.gz BSONHEKBYGQYSM-UHFFFAOYSA-N -1 3 236.231 0.958 20 70 BCIDHM COCC(=O)Nc1n[n-]c(-c2ccc(C)o2)n1 ZINC000160182850 174060894 /nfs/dbraw/zinc/06/08/94/174060894.db2.gz BSONHEKBYGQYSM-UHFFFAOYSA-N -1 3 236.231 0.958 20 70 BCIDHM O=C(/C=C/c1cncc([O-])c1)N[C@@H]1CCC[C@H]1O ZINC000161458447 323521032 /nfs/dbraw/zinc/52/10/32/323521032.db2.gz RCBHZRVEIHAZNG-GKUNOOHESA-N -1 3 248.282 0.830 20 70 BCIDHM CC(C)CNC(=O)CO[N-]C(=O)C(C)(C)C ZINC000218347509 592154255 /nfs/dbraw/zinc/15/42/55/592154255.db2.gz ARYSLVAKCZRTON-UHFFFAOYSA-N -1 3 230.308 0.853 20 70 BCIDHM O=C([N-]OCC1CC1)c1ccc(=O)[nH]c1 ZINC000218608548 350097563 /nfs/dbraw/zinc/09/75/63/350097563.db2.gz BZJAQDBWQDQDFJ-UHFFFAOYSA-N -1 3 208.217 0.446 20 70 BCIDHM CCN(C)C(=O)CNC(=O)c1ccc([O-])cc1 ZINC000218194453 372080349 /nfs/dbraw/zinc/08/03/49/372080349.db2.gz LTNMSCRLGNFLOT-UHFFFAOYSA-N -1 3 236.271 0.600 20 70 BCIDHM CN(C(=O)c1ccc(O)cc1[O-])[C@@H]1CCOC1 ZINC000217553736 172340082 /nfs/dbraw/zinc/34/00/82/172340082.db2.gz YRTUMUQWWLMYRR-MRVPVSSYSA-N -1 3 237.255 0.959 20 70 BCIDHM CC[C@@H](O)CNC(=O)c1ccccc1[O-] ZINC000159717573 388028121 /nfs/dbraw/zinc/02/81/21/388028121.db2.gz RPRCKTCPJSUKOX-MRVPVSSYSA-N -1 3 209.245 0.893 20 70 BCIDHM CCc1nc(C(=O)[N-]c2nc(C)nn2C)co1 ZINC000159806415 538879338 /nfs/dbraw/zinc/87/93/38/538879338.db2.gz GNJDXBCGYRJIJK-UHFFFAOYSA-N -1 3 235.247 0.926 20 70 BCIDHM CN(C(=O)c1ccc(O)cc1[O-])[C@H]1CCOC1 ZINC000217553824 172339722 /nfs/dbraw/zinc/33/97/22/172339722.db2.gz YRTUMUQWWLMYRR-QMMMGPOBSA-N -1 3 237.255 0.959 20 70 BCIDHM O=C(NC1(CO)CC1)c1ccccc1[O-] ZINC000161309887 323494342 /nfs/dbraw/zinc/49/43/42/323494342.db2.gz WVQFQEDJRQKHHX-UHFFFAOYSA-N -1 3 207.229 0.647 20 70 BCIDHM CCc1cc(NC(=O)c2nnc[n-]2)n[nH]1 ZINC000159592883 538878191 /nfs/dbraw/zinc/87/81/91/538878191.db2.gz UBIRBIWGKDFJME-UHFFFAOYSA-N -1 3 206.209 0.343 20 70 BCIDHM CCc1cc(NC(=O)c2nc[n-]n2)n[nH]1 ZINC000159592883 538878194 /nfs/dbraw/zinc/87/81/94/538878194.db2.gz UBIRBIWGKDFJME-UHFFFAOYSA-N -1 3 206.209 0.343 20 70 BCIDHM CCCn1c(=O)[n-]nc1S(=O)(=O)CC ZINC000160924140 385925658 /nfs/dbraw/zinc/92/56/58/385925658.db2.gz TUGLZKSUEKXFOJ-UHFFFAOYSA-N -1 3 219.266 0.187 20 70 BCIDHM CC[C@H](O)CNC(=O)c1ccccc1[O-] ZINC000159717504 388028521 /nfs/dbraw/zinc/02/85/21/388028521.db2.gz RPRCKTCPJSUKOX-QMMMGPOBSA-N -1 3 209.245 0.893 20 70 BCIDHM