smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c2c(ccc1O)sc1ccccc12 ZINC000000896366 560178969 /nfs/dbraw/zinc/17/89/69/560178969.db2.gz VKHFOUIAKVUCEF-UHFFFAOYSA-N -1 3 216.261 3.466 10 10 in-vitro BGCEHM [O-]c1ccccc1[C@@H]1N=NC2=C(CCCC2)N1O ZINC000006513951 398063321 /nfs/dbraw/zinc/06/33/21/398063321.db2.gz VVRNMSPOYXALKT-CYBMUJFWSA-N -1 3 245.282 3.333 10 10 BGCEHM [O-]c1ccccc1[C@H]1N=NC2=C(CCCC2)N1O ZINC000006513977 398063094 /nfs/dbraw/zinc/06/30/94/398063094.db2.gz VVRNMSPOYXALKT-ZDUSSCGKSA-N -1 3 245.282 3.333 10 10 BGCEHM Cc1ccc2c(C=O)c([O-])c(O)c(C(C)C)c2c1 ZINC000006522978 342778788 /nfs/dbraw/zinc/77/87/88/342778788.db2.gz IRZGFNNJSDSKMZ-UHFFFAOYSA-N -1 3 244.290 3.495 10 10 BGCEHM [O-]c1ccc(Cl)cc1CNc1cccnc1 ZINC000019884389 183273775 /nfs/dbraw/zinc/27/37/75/183273775.db2.gz HKYSXUPFQASPMX-UHFFFAOYSA-N -1 3 234.686 3.053 10 10 BGCEHM [O-]c1ccc(Cl)cc1CNc1cccc(O)c1 ZINC000020193720 183293041 /nfs/dbraw/zinc/29/30/41/183293041.db2.gz SXFWUVSRJOHCFF-UHFFFAOYSA-N -1 3 249.697 3.363 10 10 BGCEHM [O-]c1ccc(-c2nc3ccccc3s2)cc1O ZINC000028567883 183265727 /nfs/dbraw/zinc/26/57/27/183265727.db2.gz JJFUOTLAXRJGLS-UHFFFAOYSA-N -1 3 243.287 3.375 10 10 BGCEHM [O-]c1ccccc1[C@@H]1Nc2ccccc2CO1 ZINC000032133052 188271855 /nfs/dbraw/zinc/27/18/55/188271855.db2.gz LXNDLUMUXTWGLB-CQSZACIVSA-N -1 3 227.263 3.033 10 10 BGCEHM CCOC(=O)c1c([O-])csc1-c1ccccc1 ZINC000032235340 170289269 /nfs/dbraw/zinc/28/92/69/170289269.db2.gz HHZBUAFTFOSISN-UHFFFAOYSA-N -1 3 248.303 3.297 10 10 BGCEHM [O-]c1ccc(Cl)cc1CNc1ccc(O)cc1 ZINC000037132131 183275478 /nfs/dbraw/zinc/27/54/78/183275478.db2.gz BOJOBESRUJEBOB-UHFFFAOYSA-N -1 3 249.697 3.363 10 10 BGCEHM [O-]c1c(O)cccc1-c1ccc2ccccc2n1 ZINC000038302634 183286024 /nfs/dbraw/zinc/28/60/24/183286024.db2.gz ICCXBEIMPOMWON-UHFFFAOYSA-N -1 3 237.258 3.313 10 10 BGCEHM [O-]c1c(O)cccc1-c1nc2ccccc2s1 ZINC000040980027 183288263 /nfs/dbraw/zinc/28/82/63/183288263.db2.gz CVGZLLNIXZEHRM-UHFFFAOYSA-N -1 3 243.287 3.375 10 10 BGCEHM [O-]c1c(F)cccc1CNc1ccccc1 ZINC000083348916 183255833 /nfs/dbraw/zinc/25/58/33/183255833.db2.gz NWVYGDLBGQBFLI-UHFFFAOYSA-N -1 3 217.243 3.143 10 10 BGCEHM Cc1ccccc1NCc1cccc(F)c1[O-] ZINC000083358032 179305647 /nfs/dbraw/zinc/30/56/47/179305647.db2.gz CFUAAZGXEIUQKV-UHFFFAOYSA-N -1 3 231.270 3.452 10 10 BGCEHM Cc1cccc(NCc2cccc(F)c2[O-])c1 ZINC000083358046 179150633 /nfs/dbraw/zinc/15/06/33/179150633.db2.gz HUXAZPBFMIHTFW-UHFFFAOYSA-N -1 3 231.270 3.452 10 10 BGCEHM [O-]c1c(F)cccc1CNc1ccccc1F ZINC000083361845 183255518 /nfs/dbraw/zinc/25/55/18/183255518.db2.gz KHZWJCKDMKHGJN-UHFFFAOYSA-N -1 3 235.233 3.283 10 10 BGCEHM [O-]c1c(F)cccc1CNc1ccc(F)cc1 ZINC000083361850 183254798 /nfs/dbraw/zinc/25/47/98/183254798.db2.gz SPKSPCMUJRUMBI-UHFFFAOYSA-N -1 3 235.233 3.283 10 10 BGCEHM [O-]c1c(F)cccc1CNc1cccc(F)c1 ZINC000083361860 183254714 /nfs/dbraw/zinc/25/47/14/183254714.db2.gz OPQDMXXELKQVHR-UHFFFAOYSA-N -1 3 235.233 3.283 10 10 BGCEHM Cc1cc(O)ccc1NCc1cc(F)ccc1[O-] ZINC000083376632 178201213 /nfs/dbraw/zinc/20/12/13/178201213.db2.gz ZWYXJUCSBZYZJP-UHFFFAOYSA-N -1 3 247.269 3.157 10 10 BGCEHM Cc1cc(O)ccc1NCc1cccc(F)c1[O-] ZINC000083376634 178200309 /nfs/dbraw/zinc/20/03/09/178200309.db2.gz MMXZAWWWZKMSPQ-UHFFFAOYSA-N -1 3 247.269 3.157 10 10 BGCEHM COc1cccc(NCc2cccc(F)c2[O-])c1 ZINC000083376641 175278826 /nfs/dbraw/zinc/27/88/26/175278826.db2.gz CETAIZCDIFFTPR-UHFFFAOYSA-N -1 3 247.269 3.152 10 10 BGCEHM COc1ccccc1NCc1cccc(F)c1[O-] ZINC000083376645 175337652 /nfs/dbraw/zinc/33/76/52/175337652.db2.gz JTNOQGWHPPYDHB-UHFFFAOYSA-N -1 3 247.269 3.152 10 10 BGCEHM COc1ccc(NCc2cc(F)ccc2[O-])cc1 ZINC000083376648 175151279 /nfs/dbraw/zinc/15/12/79/175151279.db2.gz JELKQPGOBFKKJZ-UHFFFAOYSA-N -1 3 247.269 3.152 10 10 BGCEHM COc1ccc(NCc2cccc(F)c2[O-])cc1 ZINC000083376650 175152545 /nfs/dbraw/zinc/15/25/45/175152545.db2.gz CHBDBWQRZXNCGO-UHFFFAOYSA-N -1 3 247.269 3.152 10 10 BGCEHM CC(C)N(Cc1ccccc1[O-])C(F)(F)F ZINC000095088082 187286994 /nfs/dbraw/zinc/28/69/94/187286994.db2.gz YWOHXBCLCJFCHA-UHFFFAOYSA-N -1 3 233.233 3.122 10 10 BGCEHM [N-]=[N+]=NC=C([O-])c1ccc2ccsc2c1 ZINC000100719386 191063526 /nfs/dbraw/zinc/06/35/26/191063526.db2.gz ZLADLZNGVYCXAQ-UHFFFAOYSA-N -1 3 217.253 3.394 10 10 BGCEHM [O-]c1c(O)cc2cc3ccccc3cc2c1O ZINC000113171805 368341263 /nfs/dbraw/zinc/34/12/63/368341263.db2.gz SLOLMTWBBAFOKJ-UHFFFAOYSA-N -1 3 226.231 3.110 10 10 BGCEHM CC(N=[N+]=[N-])=C([O-])c1ccc(Cl)s1 ZINC000130734905 368138898 /nfs/dbraw/zinc/13/88/98/368138898.db2.gz KPARLDBIFWQXNO-BYPYZUCNSA-N -1 3 215.665 3.283 10 10 BGCEHM CC(N=[N+]=[N-])=C([O-])c1ccc(Cl)s1 ZINC000130735121 368139051 /nfs/dbraw/zinc/13/90/51/368139051.db2.gz KPARLDBIFWQXNO-SCSAIBSYSA-N -1 3 215.665 3.283 10 10 BGCEHM Cc1nc([C@@H](C)NCc2ccccc2[O-])cs1 ZINC000134464558 591928676 /nfs/dbraw/zinc/92/86/76/591928676.db2.gz WSMRBXXTJOKTGH-SECBINFHSA-N -1 3 248.351 3.008 10 10 BGCEHM Cc1nc([C@H](C)NCc2ccccc2[O-])cs1 ZINC000134464585 591929008 /nfs/dbraw/zinc/92/90/08/591929008.db2.gz WSMRBXXTJOKTGH-VIFPVBQESA-N -1 3 248.351 3.008 10 10 BGCEHM [O-]c1c(O)c(C(F)(F)F)ccc1C(F)(F)F ZINC000143472507 374188031 /nfs/dbraw/zinc/18/80/31/374188031.db2.gz SGWSTXNTHAFBAT-UHFFFAOYSA-N -1 3 246.106 3.135 10 10 BGCEHM [O-]c1c(O)cc(C(F)(F)F)cc1C(F)(F)F ZINC000144356334 374285779 /nfs/dbraw/zinc/28/57/79/374285779.db2.gz HXQOKODEIRLDPB-UHFFFAOYSA-N -1 3 246.106 3.135 10 10 BGCEHM [O-]c1c(O)ccc(C(F)(F)F)c1C(F)(F)F ZINC000144931101 343052743 /nfs/dbraw/zinc/05/27/43/343052743.db2.gz KZGZSMAQEPKWFX-UHFFFAOYSA-N -1 3 246.106 3.135 10 10 BGCEHM Cc1ccc([C@@H](C)NCc2cccc(F)c2[O-])o1 ZINC000158699352 384260514 /nfs/dbraw/zinc/26/05/14/384260514.db2.gz NQQOZLAHTSFMKL-SNVBAGLBSA-N -1 3 249.285 3.284 10 10 BGCEHM Cc1ccc([C@H](C)NCc2cccc(F)c2[O-])o1 ZINC000158699504 384258670 /nfs/dbraw/zinc/25/86/70/384258670.db2.gz NQQOZLAHTSFMKL-JTQLQIEISA-N -1 3 249.285 3.284 10 10 BGCEHM CCCC[C@H](NO)c1cc(Cl)ccc1[O-] ZINC000308952609 342878324 /nfs/dbraw/zinc/87/83/24/342878324.db2.gz HUOAYKVENKBUJK-JTQLQIEISA-N -1 3 229.707 3.256 10 10 BGCEHM CCCC[C@@H](NO)c1cc(Cl)ccc1[O-] ZINC000308952613 342878368 /nfs/dbraw/zinc/87/83/68/342878368.db2.gz HUOAYKVENKBUJK-SNVBAGLBSA-N -1 3 229.707 3.256 10 10 BGCEHM