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)c1ccc(Cl)c([O-])c1 95710433 1169130658 /nfs/dbraw/zinc/13/06/58/1169130658.db2.gz QUTROBFCLJOSIP-UHFFFAOYSA-N -1 3 170.639 3.169 40 0 AGABHM Cc1c([O-])cc(Cl)cc1Cl 34266373 343115362 /nfs/dbraw/zinc/11/53/62/343115362.db2.gz LGLFKDKRTJTTJL-UHFFFAOYSA-N -1 3 177.030 3.007 40 0 AGABHM CC(C)(C)c1cc([O-])cc(Cl)c1 95709840 166383240 /nfs/dbraw/zinc/38/32/40/166383240.db2.gz UHYOKIYPBCFHLU-UHFFFAOYSA-N -1 3 184.666 3.343 40 0 AGABHM CC(C)(C)c1cccc(Cl)c1[O-] 1737439 166385411 /nfs/dbraw/zinc/38/54/11/166385411.db2.gz UBHJDCKSYYGMRI-UHFFFAOYSA-N -1 3 184.666 3.343 40 0 in-vitro AGABHM Fc1ccc2[n-]c(=S)ccc2c1 72207217 169084621 /nfs/dbraw/zinc/08/46/21/169084621.db2.gz ICYQXTDQDCORLO-UHFFFAOYSA-N -1 3 179.219 3.036 40 0 AGABHM Fc1cccc(-c2c[n-]c(=S)o2)c1 199792404 169086152 /nfs/dbraw/zinc/08/61/52/169086152.db2.gz LJLBSRASWABTCD-UHFFFAOYSA-N -1 3 195.218 3.143 40 0 AGABHM Fc1ccccc1-c1c[n-]c(=S)o1 199791742 169087607 /nfs/dbraw/zinc/08/76/07/169087607.db2.gz QYCYETBXPHFDTJ-UHFFFAOYSA-N -1 3 195.218 3.143 40 0 AGABHM Cc1ccc2[n-]c(=S)ccc2c1 72207215 171109858 /nfs/dbraw/zinc/10/98/58/171109858.db2.gz CFIFILIZDLQQSF-UHFFFAOYSA-N -1 3 175.256 3.206 40 0 AGABHM S=c1ccc2cccc(Cl)c2[n-]1 72207218 171109904 /nfs/dbraw/zinc/10/99/04/171109904.db2.gz FUXHTJRHMPPTPF-UHFFFAOYSA-N -1 3 195.674 3.177 40 0 AGABHM S=c1ccc2cc(Cl)ccc2[n-]1 72207220 171109956 /nfs/dbraw/zinc/10/99/56/171109956.db2.gz HXWQADMOCGNSCG-UHFFFAOYSA-N -1 3 195.674 3.177 40 0 AGABHM S=c1ccc2ccc(Cl)cc2[n-]1 72207219 171110189 /nfs/dbraw/zinc/11/01/89/171110189.db2.gz UERZAFWQIDTVNS-UHFFFAOYSA-N -1 3 195.674 3.177 40 0 AGABHM S=c1ccc2c(Cl)cccc2[n-]1 72207221 171110438 /nfs/dbraw/zinc/11/04/38/171110438.db2.gz FAPULXLCRGFTJY-UHFFFAOYSA-N -1 3 195.674 3.177 40 0 AGABHM CCc1cc2ccccc2[n-]c1=S 5678103 343006134 /nfs/dbraw/zinc/00/61/34/343006134.db2.gz PFDMSGAMJXISLF-UHFFFAOYSA-N -1 3 189.283 3.460 40 0 AGABHM Cc1cc(=S)[n-]c2ccc(F)cc12 6556550 343015190 /nfs/dbraw/zinc/01/51/90/343015190.db2.gz VALXEXSRWIMJOG-UHFFFAOYSA-N -1 3 193.246 3.345 40 0 AGABHM Cc1cc2cccc(C)c2[n-]c1=S 13535269 343035698 /nfs/dbraw/zinc/03/56/98/343035698.db2.gz OQQJDXYXWHBVMW-UHFFFAOYSA-N -1 3 189.283 3.140 40 0 AGABHM CC(C)c1ccc([O-])c(Cl)c1 39259359 343208960 /nfs/dbraw/zinc/20/89/60/343208960.db2.gz RYIJFWGCIXQLKT-UHFFFAOYSA-N -1 3 170.639 3.169 40 0 AGABHM Cc1ccc2ccc(=S)[n-]c2c1 72207214 343562091 /nfs/dbraw/zinc/56/20/91/343562091.db2.gz BJFGJNDFGXDHNF-UHFFFAOYSA-N -1 3 175.256 3.206 40 0 AGABHM [O-]c1cc(Cl)c2ccccc2c1 20390900 351404530 /nfs/dbraw/zinc/40/45/30/351404530.db2.gz FPBMWSBRLLFCEG-UHFFFAOYSA-N -1 3 178.618 3.199 40 0 AGABHM O=C1C=C([O-])C[C@@H](C2CCCCC2)C1 104322169 351712400 /nfs/dbraw/zinc/71/24/00/351712400.db2.gz NXQQGUQXPDHQNR-JTQLQIEISA-N -1 3 194.274 3.470 40 0 AGABHM O=C1C=C([O-])C[C@H](C2CCCCC2)C1 104322169 351712407 /nfs/dbraw/zinc/71/24/07/351712407.db2.gz NXQQGUQXPDHQNR-JTQLQIEISA-N -1 3 194.274 3.470 40 0 AGABHM O=C1C=C([O-])C[C@H](C2CCCCC2)C1 104322173 351712522 /nfs/dbraw/zinc/71/25/22/351712522.db2.gz NXQQGUQXPDHQNR-SNVBAGLBSA-N -1 3 194.274 3.470 40 0 AGABHM O=C1C=C([O-])C[C@@H](C2CCCCC2)C1 104322173 351712525 /nfs/dbraw/zinc/71/25/25/351712525.db2.gz NXQQGUQXPDHQNR-SNVBAGLBSA-N -1 3 194.274 3.470 40 0 AGABHM [O-]c1cccc2scc(Cl)c12 108297604 351721028 /nfs/dbraw/zinc/72/10/28/351721028.db2.gz VAXCGYPTZOCKJA-UHFFFAOYSA-N -1 3 184.647 3.260 40 0 AGABHM