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-])c1cccc(-c2cc(F)ccc2[O-])c1 ZINC000041661267 374171301 /nfs/dbraw/zinc/17/13/01/374171301.db2.gz UPEDQRWBVLUJKW-UHFFFAOYSA-N -2 3 232.210 2.897 10 0 BFAEHL O=C([O-])/C=C/c1cc([O-])cc(Cl)c1Cl ZINC000307329796 352031998 /nfs/dbraw/zinc/03/19/98/352031998.db2.gz MNPFXKWFXWFNHV-OWOJBTEDSA-N -2 3 233.050 2.797 10 0 BFAEHL O=C([O-])c1ccc(-c2ccc([O-])cc2F)cc1 ZINC000041661751 374170768 /nfs/dbraw/zinc/17/07/68/374170768.db2.gz BFZOGYLGSYAMAE-UHFFFAOYSA-N -2 3 232.210 2.897 10 0 BFAEHL CCC(CC)(c1ccccc1)P(=O)([O-])[O-] ZINC000014989350 168332210 /nfs/dbraw/zinc/33/22/10/168332210.db2.gz KGAQNLFNIMUXCK-UHFFFAOYSA-N -2 3 228.228 2.880 10 0 BFAEHL O=C([O-])/C=C/c1ccc([O-])c(C(F)(F)F)c1 ZINC000044214327 344985192 /nfs/dbraw/zinc/98/51/92/344985192.db2.gz VKZREIQTWYXXNL-DUXPYHPUSA-N -2 3 232.157 2.509 10 0 BFAEHL O=C([O-])CCc1ccc2ccccc2c1[O-] ZINC000060076205 385065591 /nfs/dbraw/zinc/06/55/91/385065591.db2.gz NPGXXEAJMZJFSK-UHFFFAOYSA-N -2 3 216.236 2.563 10 0 BFAEHL O=C([O-])c1ccc(Oc2ccccc2)c([O-])c1 ZINC000028869377 344420238 /nfs/dbraw/zinc/42/02/38/344420238.db2.gz KCIALBPOCOGYNE-UHFFFAOYSA-N -2 3 230.219 2.883 10 0 BFAEHL CC(C)=CCc1c([O-])cc([O-])c2c(=O)ccoc12 ZINC000013334613 362129038 /nfs/dbraw/zinc/12/90/38/362129038.db2.gz FQSPUXNQUUIUQW-UHFFFAOYSA-N -2 3 246.262 2.713 10 0 biogenic BFAEHL O=C([O-])/C=C/c1c(Cl)cc([O-])cc1Cl ZINC000138259384 360543445 /nfs/dbraw/zinc/54/34/45/360543445.db2.gz ONAVMNBUJXUCLL-OWOJBTEDSA-N -2 3 233.050 2.797 10 0 BFAEHL O=P([O-])([O-])CCc1cccc2ccccc21 ZINC000034182245 385273156 /nfs/dbraw/zinc/27/31/56/385273156.db2.gz SGAHHSAMYIOZPH-UHFFFAOYSA-N -2 3 236.207 2.560 10 0 BFAEHL CC1=CC[C@@H]([C@H](C)CP(=O)([O-])[O-])CC1 ZINC000005767270 168118933 /nfs/dbraw/zinc/11/89/33/168118933.db2.gz QBOXAKWKMIZAPC-NXEZZACHSA-N -2 3 218.233 2.547 10 0 BFAEHL O=C([O-])c1cccc2[n-]c(=S)ccc21 ZINC000070020942 374112197 /nfs/dbraw/zinc/11/21/97/374112197.db2.gz RPZCNZYAPJFTBK-UHFFFAOYSA-N -2 3 205.238 2.596 10 0 BFAEHL O=C([O-])c1cc(-c2ccc(F)c([O-])c2)cs1 ZINC000065340952 182549824 /nfs/dbraw/zinc/54/98/24/182549824.db2.gz AFQWYVBJWZIJCO-UHFFFAOYSA-N -2 3 238.239 2.958 10 0 BFAEHL O=C([O-])c1cccc(-c2ccc([O-])c(F)c2)c1 ZINC000065339735 182574999 /nfs/dbraw/zinc/57/49/99/182574999.db2.gz OJHDFQBYJCPYFL-UHFFFAOYSA-N -2 3 232.210 2.897 10 0 BFAEHL O=P([O-])([O-])C(c1ccccc1)c1ccccc1 ZINC000002146584 388346419 /nfs/dbraw/zinc/34/64/19/388346419.db2.gz JDRCQIRZJMJGMW-UHFFFAOYSA-N -2 3 248.218 2.954 10 0 BFAEHL CC(C)(C)c1ccc(CP(=O)([O-])[O-])cc1 ZINC000032599763 345762645 /nfs/dbraw/zinc/76/26/45/345762645.db2.gz VBWLIUWQKLTQKM-UHFFFAOYSA-N -2 3 228.228 2.662 10 0 BFAEHL O=C([O-])c1ccc(-c2ccc(F)c([O-])c2)cc1 ZINC000065340863 182560879 /nfs/dbraw/zinc/56/08/79/182560879.db2.gz WTGSJORZEPPGIW-UHFFFAOYSA-N -2 3 232.210 2.897 10 0 BFAEHL O=C([O-])c1cc([O-])c2c(Cl)cccc2c1 ZINC000095937676 384416293 /nfs/dbraw/zinc/41/62/93/384416293.db2.gz DAQKCGMQQXGICN-UHFFFAOYSA-N -2 3 222.627 2.897 10 0 BFAEHL CCCCCc1cc(=O)oc2cc([O-])cc([O-])c12 ZINC000205273945 487884854 /nfs/dbraw/zinc/88/48/54/487884854.db2.gz QGNYKGYYFQHJAP-UHFFFAOYSA-N -2 3 248.278 2.937 10 0 BFAEHL O=C([O-])c1cccc2c1C(=N[O-])c1ccccc1-2 ZINC000252629930 364387779 /nfs/dbraw/zinc/38/77/79/364387779.db2.gz UQMFETDKXJWZDS-UHFFFAOYSA-N -2 3 239.230 2.592 10 0 BFAEHL O=C([O-])Cc1ccccc1Oc1ccccc1[O-] ZINC000028767090 384647715 /nfs/dbraw/zinc/64/77/15/384647715.db2.gz ISOIJAAMQDZULU-UHFFFAOYSA-N -2 3 244.246 2.812 10 0 BFAEHL O=C([O-])/C=C/c1cc([O-])cc(C(F)(F)F)c1 ZINC000385980442 345102461 /nfs/dbraw/zinc/10/24/61/345102461.db2.gz QEECAXQVQYZXPP-OWOJBTEDSA-N -2 3 232.157 2.509 10 0 BFAEHL CC1=CC[C@H]([C@H](C)CP(=O)([O-])[O-])CC1 ZINC000005767137 168121914 /nfs/dbraw/zinc/12/19/14/168121914.db2.gz QBOXAKWKMIZAPC-ZJUUUORDSA-N -2 3 218.233 2.547 10 0 BFAEHL O=C([O-])/C=C/c1cccc([O-])c1C(F)(F)F ZINC000309343555 343302314 /nfs/dbraw/zinc/30/23/14/343302314.db2.gz IHEJTMHAOOTCDD-SNAWJCMRSA-N -2 3 232.157 2.509 10 0 BFAEHL O=C([O-])/C=C/c1cccc(C(F)(F)F)c1[O-] ZINC000044214725 344537827 /nfs/dbraw/zinc/53/78/27/344537827.db2.gz OWPPFCBYAWFSAG-SNAWJCMRSA-N -2 3 232.157 2.509 10 0 BFAEHL Cc1ccc(-c2nc([O-])c(C(=O)[O-])s2)cc1 ZINC000107853214 368523271 /nfs/dbraw/zinc/52/32/71/368523271.db2.gz QGFFUALUHPYUGQ-UHFFFAOYSA-N -2 3 235.264 2.522 10 0 BFAEHL CC[C@H](C(=O)[O-])c1ccc(Cl)cc1[O-] ZINC000082967870 171238293 /nfs/dbraw/zinc/23/82/93/171238293.db2.gz AXQYZMAHXFIXHL-ZETCQYMHSA-N -2 3 214.648 2.624 10 0 BFAEHL [O-]N=Cc1c([O-])ccc(Cl)c1Cl ZINC000383697110 355100956 /nfs/dbraw/zinc/10/09/56/355100956.db2.gz FOCIBZWLUMOQDD-UHFFFAOYSA-N -2 3 206.028 2.507 10 0 BFAEHL [O-]c1cc(Cl)cc([O-])c1Br ZINC000575674400 387344098 /nfs/dbraw/zinc/34/40/98/387344098.db2.gz AJORXFPEZCVCSZ-UHFFFAOYSA-N -2 3 223.453 2.514 10 0 BFAEHL [O-]c1cc(Br)cc([O-])c1Cl ZINC000575675060 387355875 /nfs/dbraw/zinc/35/58/75/387355875.db2.gz FLNNJTVCSYZLDO-UHFFFAOYSA-N -2 3 223.453 2.514 10 0 BFAEHL CCc1c(C)[n-]n(-c2nnn[n-]2)c1=O ZINC000000000303 1024376105 /nfs/dbraw/zinc/37/61/05/1024376105.db2.gz SNJDSTGQYRTZJT-LBPRGKRZSA-N -2 3 228.719 2.709 10 0 in-man BFAEHL CCc1c(C)[n-]n(-c2nn[n-]n2)c1=O ZINC000000000303 1024376106 /nfs/dbraw/zinc/37/61/06/1024376106.db2.gz SNJDSTGQYRTZJT-LBPRGKRZSA-N -2 3 228.719 2.709 10 0 in-man BFAEHL O=C([O-])/C=C/c1cc(Cl)c(Cl)cc1[O-] ZINC000306978429 353048036 /nfs/dbraw/zinc/04/80/36/353048036.db2.gz CAAGMYBAUCMWHF-OWOJBTEDSA-N -2 3 233.050 2.797 10 0 BFAEHL O=C([O-])c1cccc(Oc2ccccc2[O-])c1 ZINC000006095398 182578918 /nfs/dbraw/zinc/57/89/18/182578918.db2.gz IOFDVSATOFHLLX-UHFFFAOYSA-N -2 3 230.219 2.883 10 0 BFAEHL CC1=CC[C@H]([C@@H](C)CP(=O)([O-])[O-])CC1 ZINC000005767122 168121155 /nfs/dbraw/zinc/12/11/55/168121155.db2.gz QBOXAKWKMIZAPC-UWVGGRQHSA-N -2 3 218.233 2.547 10 0 BFAEHL O=Cc1ccc([O-])c(-c2ccccc2)c1[O-] ZINC000222278792 348212367 /nfs/dbraw/zinc/21/23/67/348212367.db2.gz JVVVPIMACVLFAU-UHFFFAOYSA-N -2 3 214.220 2.577 10 0 BFAEHL O=C([O-])c1ccnc(-c2cc([O-])ccc2Cl)c1 ZINC000065348130 182584809 /nfs/dbraw/zinc/58/48/09/182584809.db2.gz OBITVGHDQWKGDV-UHFFFAOYSA-N -2 3 249.653 2.806 10 0 BFAEHL CC1=CC[C@@H]([C@@H](C)CP(=O)([O-])[O-])CC1 ZINC000005767257 168119908 /nfs/dbraw/zinc/11/99/08/168119908.db2.gz QBOXAKWKMIZAPC-VHSXEESVSA-N -2 3 218.233 2.547 10 0 BFAEHL CC[C@H](C(=O)[O-])c1ccc([O-])cc1Cl ZINC000082967858 171238685 /nfs/dbraw/zinc/23/86/85/171238685.db2.gz KNQSWOZZSKBHQA-ZETCQYMHSA-N -2 3 214.648 2.624 10 0 BFAEHL