smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cc2ccccc2[n-]c1=S ZINC000070601829 384124681 /nfs/dbraw/zinc/12/46/81/384124681.db2.gz WDAIWBFVPXHDCN-UHFFFAOYSA-N -2 3 205.238 2.222 40 0 BEABHL FC(F)(F)c1nc2ncnc-2c([S-])[n-]1 ZINC000013212673 384348094 /nfs/dbraw/zinc/34/80/94/384348094.db2.gz NVRHELPZQYUXMX-UHFFFAOYSA-N -2 3 220.179 2.034 40 0 BEABHL O=C([O-])Cc1ccc([O-])c(C(F)(F)F)c1 ZINC000141858524 384684325 /nfs/dbraw/zinc/68/43/25/384684325.db2.gz LNUYEDPDDJNOIR-UHFFFAOYSA-N -2 3 220.146 2.038 40 0 BEABHL CC(C)C(=CCP(=O)([O-])[O-])C(C)C ZINC000146867821 487678645 /nfs/dbraw/zinc/67/86/45/487678645.db2.gz QBPVCOJPXHYHJV-UHFFFAOYSA-N -2 3 206.222 2.403 40 0 BEABHL O=C(c1ccccc1[O-])c1ccc([O-])cc1[O-] ZINC000000136125 342676242 /nfs/dbraw/zinc/67/62/42/342676242.db2.gz FLYXGBNUYGAFAC-UHFFFAOYSA-N -3 3 230.219 2.034 40 0 BEABHL O=S(c1ccc([O-])cc1)c1ccc([O-])cc1 ZINC000001577042 342704020 /nfs/dbraw/zinc/70/40/20/342704020.db2.gz RQCACQIALULDSK-UHFFFAOYSA-N -2 3 234.276 2.265 40 0 BEABHL O=C(c1ccccc1)c1c([O-])cc(O)cc1[O-] ZINC000000896127 351942826 /nfs/dbraw/zinc/94/28/26/351942826.db2.gz CPEXFJVZFNYXGU-UHFFFAOYSA-N -2 3 230.219 2.034 40 0 in-vitro BEABHL CCCCCS(=O)(=O)[N-]c1ccccc1[O-] ZINC000005729259 342769129 /nfs/dbraw/zinc/76/91/29/342769129.db2.gz DIYMWLCEVSVXBP-UHFFFAOYSA-N -2 3 243.328 2.324 40 0 BEABHL O=C([O-])CSCc1ccc([O-])c2ncccc12 ZINC000005799581 387513597 /nfs/dbraw/zinc/51/35/97/387513597.db2.gz ASDNWEFEBLBHID-UHFFFAOYSA-N -2 3 249.291 2.258 40 0 BEABHL O=C([O-])CCc1ccc([O-])c(Br)c1 ZINC000011888702 388711034 /nfs/dbraw/zinc/71/10/34/388711034.db2.gz XNAOWXULVKRRJW-UHFFFAOYSA-N -2 3 245.072 2.172 40 0 BEABHL COc1cc([O-])c(C(=O)c2ccccc2)c([O-])c1 ZINC000000000187 188271187 /nfs/dbraw/zinc/27/11/87/188271187.db2.gz HNJZOHHIXSIJFG-UHFFFAOYSA-N -2 3 244.246 2.337 40 0 biogenic,in-vitro BEABHL CC[C@@H](CC(=O)[O-])c1cccc([O-])c1F ZINC000141019468 388617733 /nfs/dbraw/zinc/61/77/33/388617733.db2.gz YFLFJZAWBUZONN-ZETCQYMHSA-N -2 3 212.220 2.500 40 0 BEABHL O=C([O-])c1cccc2c(F)c([O-])ccc12 ZINC000031777151 349426241 /nfs/dbraw/zinc/42/62/41/349426241.db2.gz BXYLFSCZRGHQSK-UHFFFAOYSA-N -2 3 206.172 2.383 40 0 BEABHL CC(C)c1cc(=O)c2c([O-])cc([O-])cc2o1 ZINC000013329060 386468234 /nfs/dbraw/zinc/46/82/34/386468234.db2.gz VGFBRVLVWZEEIJ-UHFFFAOYSA-N -2 3 220.224 2.328 40 0 biogenic BEABHL Cc1cc([O-])c(/C=C/C(=O)[O-])cc1Cl ZINC000044214544 178193109 /nfs/dbraw/zinc/19/31/09/178193109.db2.gz QFZLMWORZPKRTC-NSCUHMNNSA-N -2 3 212.632 2.452 40 0 BEABHL O=C([O-])CC[C@@H]1CCc2cccc([O-])c2C1=O ZINC000005812985 384130034 /nfs/dbraw/zinc/13/00/34/384130034.db2.gz DSGYEDWJTLMBRN-VIFPVBQESA-N -2 3 234.251 2.002 40 0 BEABHL O=C([O-])CC[C@H]1CCc2cccc([O-])c2C1=O ZINC000006513264 384154788 /nfs/dbraw/zinc/15/47/88/384154788.db2.gz DSGYEDWJTLMBRN-SECBINFHSA-N -2 3 234.251 2.002 40 0 BEABHL O=C([O-])c1cc2[n-]c(C(F)(F)F)ccc-2n1 ZINC000071864144 384003082 /nfs/dbraw/zinc/00/30/82/384003082.db2.gz IOLZZXXQIDHNFB-UHFFFAOYSA-N -2 3 230.145 2.280 40 0 BEABHL COc1ccc(/C=C/C(=O)[O-])c(Cl)c1[O-] ZINC000044201267 175047411 /nfs/dbraw/zinc/04/74/11/175047411.db2.gz XCJSNAKBJVZZKF-HWKANZROSA-N -2 3 228.631 2.152 40 0 BEABHL O=C([O-])c1c(Cl)cc([O-])cc1Cl ZINC000095829831 384400316 /nfs/dbraw/zinc/40/03/16/384400316.db2.gz WJOVLMLBLLKYKD-UHFFFAOYSA-N -2 3 207.012 2.397 40 0 BEABHL O=C([O-])CCc1ccc([O-])cc1Cl ZINC000071463923 384232216 /nfs/dbraw/zinc/23/22/16/384232216.db2.gz LOJJVRRZPPSJAH-UHFFFAOYSA-N -2 3 200.621 2.063 40 0 BEABHL O=C([O-])C[C@@H](c1cccc([O-])c1F)C1CC1 ZINC000141621390 372994636 /nfs/dbraw/zinc/99/46/36/372994636.db2.gz FMFLDERDVTYQME-SECBINFHSA-N -2 3 224.231 2.500 40 0 BEABHL O=C([O-])C[C@H](c1cccc([O-])c1F)C1CC1 ZINC000141621197 372995157 /nfs/dbraw/zinc/99/51/57/372995157.db2.gz FMFLDERDVTYQME-VIFPVBQESA-N -2 3 224.231 2.500 40 0 BEABHL O=C([O-])c1coc2c1C([O-])=C[C@@H](C(F)(F)F)C2 ZINC000085399187 385164237 /nfs/dbraw/zinc/16/42/37/385164237.db2.gz WFOORGFOUDPHFP-SCSAIBSYSA-N -2 3 248.156 2.285 40 0 BEABHL O=C([O-])c1coc2c1C([O-])=C[C@H](C(F)(F)F)C2 ZINC000085399189 385165924 /nfs/dbraw/zinc/16/59/24/385165924.db2.gz WFOORGFOUDPHFP-BYPYZUCNSA-N -2 3 248.156 2.285 40 0 BEABHL O=P([O-])([O-])Cc1ccc(Cl)cc1 ZINC000015770460 387849378 /nfs/dbraw/zinc/84/93/78/387849378.db2.gz KFNFQPHCXKFJDR-UHFFFAOYSA-N -2 3 206.565 2.018 40 0 BEABHL O=C(c1cccc([O-])c1)c1ccccc1[O-] ZINC000001687604 346464710 /nfs/dbraw/zinc/46/47/10/346464710.db2.gz OCLYELQBMFRPIL-UHFFFAOYSA-N -2 3 214.220 2.329 40 0 BEABHL COc1cc(Cl)c(C(=O)[O-])c(Cl)c1[O-] ZINC000044199176 363185356 /nfs/dbraw/zinc/18/53/56/363185356.db2.gz BTDZXJXFNSSUGR-UHFFFAOYSA-N -2 3 237.038 2.406 40 0 BEABHL O=c1[n-]cncc1-c1ccc([S-])cc1 ZINC000096301387 183309318 /nfs/dbraw/zinc/30/93/18/183309318.db2.gz KCDDORUJEJDDSB-UHFFFAOYSA-N -2 3 204.254 2.138 40 0 BEABHL O=C([O-])c1ccc([O-])c(-c2cscn2)c1 ZINC000085390067 182569874 /nfs/dbraw/zinc/56/98/74/182569874.db2.gz VSEGFVZYMXQVDM-UHFFFAOYSA-N -2 3 221.237 2.214 40 0 BEABHL O=C(C=C([O-])c1ccncc1)c1ccccc1[O-] ZINC000100102624 384616060 /nfs/dbraw/zinc/61/60/60/384616060.db2.gz WBLHNYJDXYTYJM-UHFFFAOYSA-N -2 3 241.246 2.243 40 0 BEABHL CC[C@H](CC(=O)[O-])c1cccc([O-])c1F ZINC000141019639 388617674 /nfs/dbraw/zinc/61/76/74/388617674.db2.gz YFLFJZAWBUZONN-SSDOTTSWSA-N -2 3 212.220 2.500 40 0 BEABHL