smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2ccccc2c(-c2c([O-])c3ccccc3c3ccccc32)c1O ZINC000002182850 210381754 /nfs/dbraw/zinc/38/17/54/210381754.db2.gz CFNRGWOMHBBAFL-UHFFFAOYSA-N -1 3 366.416 6.233 50 5 FKBAHM C[C@H]1CCc2c(c3c(ccc4ccccc43)nc2-c2ccc(O)cc2[O-])C1 ZINC000002821529 571275810 /nfs/dbraw/zinc/27/58/10/571275810.db2.gz VCOGIFKSBMQJDU-AWEZNQCLSA-N -1 3 355.437 5.591 50 5 FKBAHM C[C@@H]1CCc2c(c3c(ccc4ccccc43)nc2-c2ccc(O)cc2[O-])C1 ZINC000002821530 571275847 /nfs/dbraw/zinc/27/58/47/571275847.db2.gz VCOGIFKSBMQJDU-CQSZACIVSA-N -1 3 355.437 5.591 50 5 FKBAHM C[C@H]1CCc2c(c(-c3ccc(O)cc3[O-])nc3ccc4ccccc4c32)C1 ZINC000002841284 570535738 /nfs/dbraw/zinc/53/57/38/570535738.db2.gz YUBDDZRGDYVFIC-AWEZNQCLSA-N -1 3 355.437 5.591 50 5 FKBAHM C[C@@H]1CCc2c(c(-c3ccc(O)cc3[O-])nc3ccc4ccccc4c32)C1 ZINC000002841285 210428675 /nfs/dbraw/zinc/42/86/75/210428675.db2.gz YUBDDZRGDYVFIC-CQSZACIVSA-N -1 3 355.437 5.591 50 5 FKBAHM [O-]c1ccc2ccccc2c1-c1nc2ccc3ccccc3c2c2c1CCC2 ZINC000002963206 571071882 /nfs/dbraw/zinc/07/18/82/571071882.db2.gz RZTCCCVRRUXHSS-UHFFFAOYSA-N -1 3 361.444 6.403 50 5 FKBAHM C=Cc1ccc(COc2cc([O-])c3c(c2)oc2c(C)cccc2c3=O)cc1 ZINC000004088099 571355053 /nfs/dbraw/zinc/35/50/53/571355053.db2.gz YTOOYMDBQOUPGK-UHFFFAOYSA-N -1 3 358.393 5.182 50 5 FKBAHM C=Cc1ccc(COc2cc3oc4c(C)cccc4c([O-])c-3c(=O)c2)cc1 ZINC000004088099 571355052 /nfs/dbraw/zinc/35/50/52/571355052.db2.gz YTOOYMDBQOUPGK-UHFFFAOYSA-N -1 3 358.393 5.182 50 5 FKBAHM Cc1c(Cl)cccc1-c1ccc(C(=O)[N-]c2cc([N+](=O)[O-])ccc2F)o1 ZINC000004515017 207023370 /nfs/dbraw/zinc/02/33/70/207023370.db2.gz RJSPBBFUHHVPPQ-UHFFFAOYSA-N -1 3 374.755 5.208 50 5 FKBAHM O=[N+]([O-])c1ccccc1-c1ccc(/C=C/c2ccc3cccc([O-])c3n2)o1 ZINC000004619293 263334896 /nfs/dbraw/zinc/33/48/96/263334896.db2.gz QWKDHYHMDFZHOP-ZHACJKMWSA-N -1 3 358.353 5.279 50 5 FKBAHM O=C([N-]c1ccccc1[N+](=O)[O-])c1sc2cccc(Cl)c2c1Cl ZINC000004646378 204151828 /nfs/dbraw/zinc/15/18/28/204151828.db2.gz CZWOUHUDYMHOCP-UHFFFAOYSA-N -1 3 367.213 5.369 50 5 FKBAHM O=[N+]([O-])c1ccc(-c2ccc(/C=C/c3ccc4cccc([O-])c4n3)o2)cc1 ZINC000004755451 204161281 /nfs/dbraw/zinc/16/12/81/204161281.db2.gz JLSPRPJWBBKEIW-DHZHZOJOSA-N -1 3 358.353 5.279 50 5 FKBAHM O=C([N-]c1ccc(Cl)cc1[N+](=O)[O-])c1sc2ccccc2c1Cl ZINC000004844689 570533599 /nfs/dbraw/zinc/53/35/99/570533599.db2.gz FFOBSGLHOLRWDV-UHFFFAOYSA-N -1 3 367.213 5.369 50 5 FKBAHM O=C([N-]c1ccccc1[N+](=O)[O-])c1sc2cc(Cl)ccc2c1Cl ZINC000004902479 570556767 /nfs/dbraw/zinc/55/67/67/570556767.db2.gz JMSBHZBDALAOSG-UHFFFAOYSA-N -1 3 367.213 5.369 50 5 FKBAHM Cc1ccc(SCc2ccc(C(=O)[N-]c3ccccc3[N+](=O)[O-])o2)cc1 ZINC000005032140 204185939 /nfs/dbraw/zinc/18/59/39/204185939.db2.gz AXOMXJSPGGYEAK-UHFFFAOYSA-N -1 3 368.414 5.041 50 5 FKBAHM Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C/c2ccc3cccc([O-])c3n2)o1 ZINC000005102472 210600409 /nfs/dbraw/zinc/60/04/09/210600409.db2.gz PERYTDGIFGOYRV-VQHVLOKHSA-N -1 3 372.380 5.587 50 5 FKBAHM O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3[O-])n2)cc1 ZINC000005128912 207082824 /nfs/dbraw/zinc/08/28/24/207082824.db2.gz JNRHNMXMMFQMFZ-UHFFFAOYSA-N -1 3 368.392 5.696 50 5 FKBAHM Cc1cccc2c(=O)c3c([O-])cc(OCc4ccc(Cl)cc4)cc3oc12 ZINC000005241671 204198875 /nfs/dbraw/zinc/19/88/75/204198875.db2.gz KHPVKPJAQAHRSE-UHFFFAOYSA-N -1 3 366.800 5.193 50 5 FKBAHM Cc1cccc2c([O-])c3c(=O)cc(OCc4ccc(Cl)cc4)cc-3oc12 ZINC000005241671 204198872 /nfs/dbraw/zinc/19/88/72/204198872.db2.gz KHPVKPJAQAHRSE-UHFFFAOYSA-N -1 3 366.800 5.193 50 5 FKBAHM Cc1cccc2c(=O)c3c([O-])cc(OCc4ccccc4Cl)cc3oc12 ZINC000005245977 204200086 /nfs/dbraw/zinc/20/00/86/204200086.db2.gz HQGKBMHFXZCMOW-UHFFFAOYSA-N -1 3 366.800 5.193 50 5 FKBAHM Cc1cccc2c([O-])c3c(=O)cc(OCc4ccccc4Cl)cc-3oc12 ZINC000005245977 204200081 /nfs/dbraw/zinc/20/00/81/204200081.db2.gz HQGKBMHFXZCMOW-UHFFFAOYSA-N -1 3 366.800 5.193 50 5 FKBAHM Cc1cccc2c(=O)c3c([O-])cc(OCc4cccc(Cl)c4)cc3oc12 ZINC000005322845 204202859 /nfs/dbraw/zinc/20/28/59/204202859.db2.gz LHZCRKGNVGIGLK-UHFFFAOYSA-N -1 3 366.800 5.193 50 5 FKBAHM Cc1cccc2c([O-])c3c(=O)cc(OCc4cccc(Cl)c4)cc-3oc12 ZINC000005322845 204202857 /nfs/dbraw/zinc/20/28/57/204202857.db2.gz LHZCRKGNVGIGLK-UHFFFAOYSA-N -1 3 366.800 5.193 50 5 FKBAHM O=c1c2ccccc2oc2cc(OCc3ccc4ccccc4c3)cc([O-])c21 ZINC000005396560 570652021 /nfs/dbraw/zinc/65/20/21/570652021.db2.gz AAHWKTHNBNFSHB-UHFFFAOYSA-N -1 3 368.388 5.384 50 5 FKBAHM O=c1cc(OCc2ccc3ccccc3c2)cc2oc3ccccc3c([O-])c1-2 ZINC000005396560 570652017 /nfs/dbraw/zinc/65/20/17/570652017.db2.gz AAHWKTHNBNFSHB-UHFFFAOYSA-N -1 3 368.388 5.384 50 5 FKBAHM O=c1c2ccccc2oc2cc(OCc3c(F)cccc3Cl)cc([O-])c12 ZINC000005397833 570652028 /nfs/dbraw/zinc/65/20/28/570652028.db2.gz ULTQCSCHIAZDNH-UHFFFAOYSA-N -1 3 370.763 5.023 50 5 FKBAHM O=c1cc(OCc2c(F)cccc2Cl)cc2oc3ccccc3c([O-])c1-2 ZINC000005397833 570652025 /nfs/dbraw/zinc/65/20/25/570652025.db2.gz ULTQCSCHIAZDNH-UHFFFAOYSA-N -1 3 370.763 5.023 50 5 FKBAHM CC[C@@H](C)c1ccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])o3)n2)cc1 ZINC000006832509 207171370 /nfs/dbraw/zinc/17/13/70/207171370.db2.gz YBSHGLXJZULXEV-LLVKDONJSA-N -1 3 371.418 5.077 50 5 FKBAHM CC[C@H](C)c1ccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])o3)n2)cc1 ZINC000006832519 571249517 /nfs/dbraw/zinc/24/95/17/571249517.db2.gz YBSHGLXJZULXEV-NSHDSACASA-N -1 3 371.418 5.077 50 5 FKBAHM [O-]c1ccc2c(c1)oc1c2nc2sc3c(c2c1-c1ccccc1)CCCC3 ZINC000007778772 204306963 /nfs/dbraw/zinc/30/69/63/204306963.db2.gz JGTVQSIUUZULIM-UHFFFAOYSA-N -1 3 371.461 6.447 50 5 FKBAHM O=c1c2ccccc2oc2cc(OCc3ccc(Cl)cc3F)cc([O-])c12 ZINC000008519996 207236322 /nfs/dbraw/zinc/23/63/22/207236322.db2.gz YNOPPBXJJKBXMN-UHFFFAOYSA-N -1 3 370.763 5.023 50 5 FKBAHM O=c1cc(OCc2ccc(Cl)cc2F)cc2oc3ccccc3c([O-])c1-2 ZINC000008519996 207236318 /nfs/dbraw/zinc/23/63/18/207236318.db2.gz YNOPPBXJJKBXMN-UHFFFAOYSA-N -1 3 370.763 5.023 50 5 FKBAHM O=c1c2ccccc2oc2cc(OCc3ccc(F)cc3Cl)cc([O-])c12 ZINC000011865617 207325089 /nfs/dbraw/zinc/32/50/89/207325089.db2.gz QFTBLPQJXRYREL-UHFFFAOYSA-N -1 3 370.763 5.023 50 5 FKBAHM O=c1cc(OCc2ccc(F)cc2Cl)cc2oc3ccccc3c([O-])c1-2 ZINC000011865617 207325084 /nfs/dbraw/zinc/32/50/84/207325084.db2.gz QFTBLPQJXRYREL-UHFFFAOYSA-N -1 3 370.763 5.023 50 5 FKBAHM Cc1ccc([O-])c(C2=Nc3ccccc3N=C(c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000013125663 204523542 /nfs/dbraw/zinc/52/35/42/204523542.db2.gz JXUNAVXZWSLLPW-UHFFFAOYSA-N -1 3 371.396 5.254 50 5 FKBAHM Cc1ccc([O-])c(C2=Nc3ccccc3N=C(c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000015961109 220173689 /nfs/dbraw/zinc/17/36/89/220173689.db2.gz RFDANQAKJRJWHP-UHFFFAOYSA-N -1 3 371.396 5.254 50 5 FKBAHM CC(C)(C)c1cc(NC(=O)c2ccccc2[N+](=O)[O-])c([O-])c(C(C)(C)C)c1 ZINC000075283508 571159717 /nfs/dbraw/zinc/15/97/17/571159717.db2.gz LZFVPNPIFHMQBQ-UHFFFAOYSA-N -1 3 370.449 5.148 50 5 FKBAHM CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)cc3oc1c2-c1ccsc1 ZINC000079483360 571327537 /nfs/dbraw/zinc/32/75/37/571327537.db2.gz ZFQXMZFBKNXATD-UHFFFAOYSA-N -1 3 365.414 5.051 50 5 FKBAHM CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)cc3oc1c2-c1cccs1 ZINC000079488714 571327582 /nfs/dbraw/zinc/32/75/82/571327582.db2.gz YHKXLILHVHQINN-UHFFFAOYSA-N -1 3 365.414 5.051 50 5 FKBAHM COc1ccccc1-c1c2cnn(C(C)C)c2nc2c3ccc([O-])cc3oc21 ZINC000096113849 222031519 /nfs/dbraw/zinc/03/15/19/222031519.db2.gz RUHJUWCZUGMHRS-UHFFFAOYSA-N -1 3 373.412 5.293 50 5 FKBAHM COc1ccc(-c2c3cnn(C(C)C)c3nc3c4ccc([O-])cc4oc32)cc1 ZINC000096115061 222031621 /nfs/dbraw/zinc/03/16/21/222031621.db2.gz FVZZKNPBQBTEIR-UHFFFAOYSA-N -1 3 373.412 5.293 50 5 FKBAHM CC(C)Oc1ccc(-c2c3c[nH]nc3nc3c4ccc([O-])cc4oc32)cc1 ZINC000096221107 222084923 /nfs/dbraw/zinc/08/49/23/222084923.db2.gz DTVLKFCDNPKULE-UHFFFAOYSA-N -1 3 359.385 5.017 50 5 FKBAHM Cn1ncc2c1nc1c3ccc([O-])cc3oc1c2-c1ccc(F)c(Cl)c1 ZINC000252506284 571319712 /nfs/dbraw/zinc/31/97/12/571319712.db2.gz VYLKJCPPGQWGFJ-UHFFFAOYSA-N -1 3 367.767 5.033 50 5 FKBAHM Cn1ncc2c1nc1c3ccc([O-])cc3oc1c2-c1ccc(F)cc1Cl ZINC000253407143 571319967 /nfs/dbraw/zinc/31/99/67/571319967.db2.gz JOKPDHYXLIIZAS-UHFFFAOYSA-N -1 3 367.767 5.033 50 5 FKBAHM