smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccccc1/C=N/c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 ZINC000001653645 204016939 /nfs/dbraw/zinc/01/69/39/204016939.db2.gz VYOWGNPASOCHRS-WSDLNYQXSA-N -1 3 358.224 6.242 1 30 FKEFHM C/C(=N/[O-])c1cccc(Nc2nc3ccccc3c3[nH]c4ccccc4c32)c1 ZINC000005597229 207107773 /nfs/dbraw/zinc/10/77/73/207107773.db2.gz CFFACRWPWIZWGJ-VYYCAZPPSA-N -1 3 366.424 5.811 1 30 FKEFHM C=CC[C@H]1Oc2ccc([O-])c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493654 581097886 /nfs/dbraw/zinc/09/78/86/581097886.db2.gz CYBZSWXWFMWSAP-MRXNPFEDSA-N -1 3 367.876 6.330 1 30 FKEFHM C=CC[C@@H]1Oc2ccc([O-])c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493655 210144574 /nfs/dbraw/zinc/14/45/74/210144574.db2.gz CYBZSWXWFMWSAP-INIZCTEOSA-N -1 3 367.876 6.330 1 30 FKEFHM O=C(CCCCCCc1cnc(-c2ccc(-c3ccccc3)cc2)o1)N[O-] ZINC000013554054 581102022 /nfs/dbraw/zinc/10/20/22/581102022.db2.gz HLYPKXDQBACOJP-UHFFFAOYSA-N -1 3 364.445 5.007 1 30 FKEFHM CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N([O-])CCO ZINC000013685184 211048963 /nfs/dbraw/zinc/04/89/63/211048963.db2.gz GSKSTUBDYCGHNA-DOFZRALJSA-N -1 3 363.542 5.342 1 30 in-vivo FKEFHM C[C@H](c1ccc2oc(-c3ccccc3)cc2c1)N([O-])C(=O)c1cccs1 ZINC000013738958 207481809 /nfs/dbraw/zinc/48/18/09/207481809.db2.gz LMYKQFHWEXWQIL-CQSZACIVSA-N -1 3 363.438 5.754 1 30 FKEFHM CCCCCCCc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O ZINC000014970977 211108635 /nfs/dbraw/zinc/10/86/35/211108635.db2.gz JDJYVQUSVHXJHY-FQEVSTJZSA-N -1 3 370.445 5.023 1 30 in-vivo FKEFHM CC(C)=CCC/C(C)=C/C[C@@]1(C)C([O-])=C(C)C(=O)C2=C1O[C@H](C)CC2=O ZINC000015120583 291086991 /nfs/dbraw/zinc/08/69/91/291086991.db2.gz OEDQLGJPWHJKOM-YOKOKYJGSA-N -1 3 358.478 5.122 1 30 biogenic,in-vitro FKEFHM CC(C)=CCC/C(C)=C/C[C@@]1(C)C(=O)C(C)=C([O-])C2=C1O[C@H](C)CC2=O ZINC000015120583 291086990 /nfs/dbraw/zinc/08/69/90/291086990.db2.gz OEDQLGJPWHJKOM-YOKOKYJGSA-N -1 3 358.478 5.122 1 30 biogenic,in-vitro FKEFHM CC(C)=CCC/C(C)=C/C[C@]1(C)C([O-])=C(C)C(=O)C2=C1O[C@H](C)CC2=O ZINC000015120585 291087033 /nfs/dbraw/zinc/08/70/33/291087033.db2.gz OEDQLGJPWHJKOM-BRKLXWMCSA-N -1 3 358.478 5.122 1 30 biogenic,in-vitro FKEFHM CC(C)=CCC/C(C)=C/C[C@]1(C)C(=O)C(C)=C([O-])C2=C1O[C@H](C)CC2=O ZINC000015120585 291087032 /nfs/dbraw/zinc/08/70/32/291087032.db2.gz OEDQLGJPWHJKOM-BRKLXWMCSA-N -1 3 358.478 5.122 1 30 biogenic,in-vitro FKEFHM C=CC(C)(C)c1c([O-])c2c(cc1OCC=C(C)C)oc1ccccc1c2=O ZINC000028650396 210165012 /nfs/dbraw/zinc/16/50/12/210165012.db2.gz AXUGHNYWAQYRQI-UHFFFAOYSA-N -1 3 364.441 5.460 1 30 FKEFHM C=CC(C)(C)c1c(OCC=C(C)C)cc2oc3ccccc3c([O-])c-2c1=O ZINC000028650396 210165007 /nfs/dbraw/zinc/16/50/07/210165007.db2.gz AXUGHNYWAQYRQI-UHFFFAOYSA-N -1 3 364.441 5.460 1 30 FKEFHM N#Cc1cc2c([O-])c(-c3cccc(-c4ccccc4)c3)c(=O)[nH]c2cc1Cl ZINC000036185226 208148681 /nfs/dbraw/zinc/14/86/81/208148681.db2.gz ZAWULWHMQQDEDS-UHFFFAOYSA-N -1 3 372.811 5.505 1 30 FKEFHM N#Cc1cc2c(=O)c(-c3cccc(-c4ccccc4)c3)c([O-])[nH]c2cc1Cl ZINC000036185226 208148675 /nfs/dbraw/zinc/14/86/75/208148675.db2.gz ZAWULWHMQQDEDS-UHFFFAOYSA-N -1 3 372.811 5.505 1 30 FKEFHM C=C1CCC[C@H]2[C@](C)(Cc3cc(C(=O)OC)ccc3[O-])[C@@H](C)CC[C@]12C ZINC000040410334 210045364 /nfs/dbraw/zinc/04/53/64/210045364.db2.gz WNSIKCDGFAFGBP-DQOBCGMHSA-N -1 3 356.506 5.520 1 30 FKEFHM CCCCCCCCOc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000043443041 205102502 /nfs/dbraw/zinc/10/25/02/205102502.db2.gz PBJXAMKQGAYFMW-UHFFFAOYSA-N -1 3 366.457 5.905 1 30 FKEFHM Cc1cccc(C)c1Oc1ccc([N+](=O)[O-])c([N-]c2ccc(C#N)cc2)n1 ZINC000045253422 205119069 /nfs/dbraw/zinc/11/90/69/205119069.db2.gz GRQFLZIENAGPAG-UHFFFAOYSA-N -1 3 360.373 5.014 1 30 FKEFHM [O-]c1cc(/C(Cc2ccc(Cl)cc2)=N\c2ccc(Cl)cc2)ccc1O ZINC000049046309 221018124 /nfs/dbraw/zinc/01/81/24/221018124.db2.gz NYSAOOPYRGUJLI-NKFKGCMQSA-N -1 3 372.251 5.768 1 30 FKEFHM [O-]c1cc(O)ccc1/C(Cc1ccc(Cl)cc1)=N\c1ccc(Cl)cc1 ZINC000049054803 221017652 /nfs/dbraw/zinc/01/76/52/221017652.db2.gz KWDKFDUOQUVHNH-NMWGTECJSA-N -1 3 372.251 5.768 1 30 FKEFHM [O-]c1cc(/C(Cc2ccc(F)cc2)=N\c2ccc(Cl)cc2)ccc1O ZINC000049089837 205169218 /nfs/dbraw/zinc/16/92/18/205169218.db2.gz OUGMOCFSRDPMDX-NKFKGCMQSA-N -1 3 355.796 5.254 1 30 FKEFHM CCCCCCOP(=O)(CCCN([O-])C(C)=O)OCCCCCC ZINC000073158236 221558539 /nfs/dbraw/zinc/55/85/39/221558539.db2.gz ZOXKUFPGKXEZOY-UHFFFAOYSA-N -1 3 365.451 5.001 1 30 FKEFHM CC(C)=CCc1cc(/C=C/C(=O)c2ccccc2)cc(CC=C(C)C)c1[O-] ZINC000095486083 291086997 /nfs/dbraw/zinc/08/69/97/291086997.db2.gz AJYVNFGRSSWURE-NTCAYCPXSA-N -1 3 360.497 6.306 1 30 biogenic,in-vitro FKEFHM C/C(=N\[O-])c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3c2)c1 ZINC000095577607 209081883 /nfs/dbraw/zinc/08/18/83/209081883.db2.gz AFAJOMGRNOVMMO-MFKUBSTISA-N -1 3 361.445 5.095 1 30 FKEFHM CN(C)c1ccc([C@@H](C/C(=N\[O-])c2ccc(F)cc2)c2ccccc2)cc1 ZINC000096273752 209148133 /nfs/dbraw/zinc/14/81/33/209148133.db2.gz FLCLLQKZJXJUQW-LFIUJEBDSA-N -1 3 362.448 5.292 1 30 FKEFHM CC1(C(=O)C=C([O-])c2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1 ZINC000101080963 209220989 /nfs/dbraw/zinc/22/09/89/209220989.db2.gz FSHKWBYMYDCHAB-HKWRFOASSA-N -1 3 369.892 5.110 1 30 FKEFHM O=C1N=C2C=C(Cl)C=C[C@@H]2C([O-])=C1c1cccc(Oc2ccccc2)c1 ZINC000101127349 222262875 /nfs/dbraw/zinc/26/28/75/222262875.db2.gz WFXQBYPNXVHGRR-KRWDZBQOSA-N -1 3 363.800 5.038 1 30 FKEFHM O=C1C(c2cccc(Oc3ccccc3)c2)=C([O-])N=C2C=C(Cl)C=C[C@H]12 ZINC000101127349 222262873 /nfs/dbraw/zinc/26/28/73/222262873.db2.gz WFXQBYPNXVHGRR-KRWDZBQOSA-N -1 3 363.800 5.038 1 30 FKEFHM O=C1N=C2C=C(Cl)C=C[C@H]2C([O-])=C1c1cccc(Oc2ccccc2)c1 ZINC000101127352 209221558 /nfs/dbraw/zinc/22/15/58/209221558.db2.gz WFXQBYPNXVHGRR-QGZVFWFLSA-N -1 3 363.800 5.038 1 30 FKEFHM O=C1C(c2cccc(Oc3ccccc3)c2)=C([O-])N=C2C=C(Cl)C=C[C@@H]12 ZINC000101127352 209221554 /nfs/dbraw/zinc/22/15/54/209221554.db2.gz WFXQBYPNXVHGRR-QGZVFWFLSA-N -1 3 363.800 5.038 1 30 FKEFHM C=CCc1cc(/C=C2\CC/C(=C\c3ccc(O)c(CC=C)c3)C2=O)ccc1[O-] ZINC000103267849 209250957 /nfs/dbraw/zinc/25/09/57/209250957.db2.gz XQIJHGRZEWPJGS-YHARCJFQSA-N -1 3 372.464 5.385 1 30 FKEFHM