smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc(-c2ccc(O)cc2)oc2c1c([O-])cc1c2[C@H](c2ccc3ncccc3c2)CC(=O)O1 ZINC000217731894 569881271 /nfs/dbraw/zinc/88/12/71/569881271.db2.gz YEOYICWYGKLYJZ-SFHVURJKSA-N -1 1 451.434 4.860 50 70 JJIAMM O=c1cc2c(c3oc(-c4ccc(O)cc4)cc([O-])c1-3)[C@H](c1ccc3ncccc3c1)CC(=O)O2 ZINC000217731894 569881272 /nfs/dbraw/zinc/88/12/72/569881272.db2.gz YEOYICWYGKLYJZ-SFHVURJKSA-N -1 1 451.434 4.860 50 70 JJIAMM COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@@H](c2cccc(OC(F)F)c2)CC(=O)O4)cc1O ZINC000217731696 569881274 /nfs/dbraw/zinc/88/12/74/569881274.db2.gz QAGUEXRLLNNACK-OAHLLOKOSA-N -1 1 496.418 4.922 50 70 JJIAMM COc1ccc(-c2cc(O)c3c(=O)cc4c(c-3o2)[C@H](c2cccc3cccnc32)CC(=O)O4)cc1O ZINC000217784024 569881493 /nfs/dbraw/zinc/88/14/93/569881493.db2.gz CCVBEBSRTYJLRR-KRWDZBQOSA-N -1 1 481.460 4.869 50 70 JJIAMM COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@H](c2cccc3cccnc32)CC(=O)O4)cc1O ZINC000217784024 569881494 /nfs/dbraw/zinc/88/14/94/569881494.db2.gz CCVBEBSRTYJLRR-KRWDZBQOSA-N -1 1 481.460 4.869 50 70 JJIAMM COC(=O)C[C@@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[n-][nH]c1=O)c1ccnc2ccccc21 ZINC000217810322 569881705 /nfs/dbraw/zinc/88/17/05/569881705.db2.gz YJUVKQFJZQMWFA-OAQYLSRUSA-N -1 1 471.557 4.641 50 70 JJIAMM COC(=O)C[C@@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[n-][nH]c1=O)c1cccc2cccnc21 ZINC000218426643 569883373 /nfs/dbraw/zinc/88/33/73/569883373.db2.gz XNMDGVHKOKGGOR-OAQYLSRUSA-N -1 1 471.557 4.641 50 70 JJIAMM Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2ccc([O-])c(Cl)c2)o1 ZINC000217610885 569880558 /nfs/dbraw/zinc/88/05/58/569880558.db2.gz DCSWHNGAUHEOJL-SFHVURJKSA-N -1 1 478.932 4.601 50 70 JJIAMM O=c1cc2c(c3oc(-c4ccc(O)cc4)cc([O-])c1-3)[C@H](C1=Cc3ccccc3OC1)CC(=O)O2 ZINC000217732215 569881249 /nfs/dbraw/zinc/88/12/49/569881249.db2.gz RUSIXEIDISQBEI-SFHVURJKSA-N -1 1 454.434 4.740 50 70 JJIAMM COC(=O)C[C@H](c1c(=O)[nH][n-]c1Cc1ccc2c(c1)CCC(C)(C)O2)c1cc(F)c(F)c(F)c1 ZINC000218268374 569883185 /nfs/dbraw/zinc/88/31/85/569883185.db2.gz FWGPKCAYDRSYGO-INIZCTEOSA-N -1 1 474.479 4.510 50 70 JJIAMM O=c1cc(-c2ccc(O)cc2)oc2c1c([O-])cc1c2[C@H](c2cc(F)c(F)c(F)c2)CC(=O)O1 ZINC000217642703 569880813 /nfs/dbraw/zinc/88/08/13/569880813.db2.gz HZTOCWDBUYDPMO-ZDUSSCGKSA-N -1 1 454.356 4.730 50 70 JJIAMM COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@@H](c2ccccc2Cl)CC(=O)O4)cc1O ZINC000217816768 569881718 /nfs/dbraw/zinc/88/17/18/569881718.db2.gz MQLAUGAFUJNUMK-CQSZACIVSA-N -1 1 464.857 4.974 50 70 JJIAMM COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@H](c2ccc3ncccc3c2)CC(=O)O4)cc1O ZINC000217849464 569881846 /nfs/dbraw/zinc/88/18/46/569881846.db2.gz ASHOMEIBMBDCGE-KRWDZBQOSA-N -1 1 481.460 4.869 50 70 JJIAMM O=c1cc(-c2ccc(O)cc2)oc2c1c([O-])cc1c2[C@@H](c2cccc3cccnc32)CC(=O)O1 ZINC000217934976 569882209 /nfs/dbraw/zinc/88/22/09/569882209.db2.gz BLFYGQPGZJDRLG-GOSISDBHSA-N -1 1 451.434 4.860 50 70 JJIAMM O=c1cc2c(c3oc(-c4ccc(O)cc4)cc([O-])c1-3)[C@@H](c1cccc3cccnc31)CC(=O)O2 ZINC000217934976 569882210 /nfs/dbraw/zinc/88/22/10/569882210.db2.gz BLFYGQPGZJDRLG-GOSISDBHSA-N -1 1 451.434 4.860 50 70 JJIAMM COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@@H](c2ccc3ncccc3c2)CC(=O)O4)cc1O ZINC000217849388 569881827 /nfs/dbraw/zinc/88/18/27/569881827.db2.gz ASHOMEIBMBDCGE-QGZVFWFLSA-N -1 1 481.460 4.869 50 70 JJIAMM COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@@H](c2ccnc3ccccc32)CC(=O)O4)cc1O ZINC000217919311 569882114 /nfs/dbraw/zinc/88/21/14/569882114.db2.gz IYDYMABVACHIPF-QGZVFWFLSA-N -1 1 481.460 4.869 50 70 JJIAMM COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@H](c2ccnc3ccccc32)CC(=O)O4)cc1O ZINC000217919395 569882123 /nfs/dbraw/zinc/88/21/23/569882123.db2.gz IYDYMABVACHIPF-KRWDZBQOSA-N -1 1 481.460 4.869 50 70 JJIAMM COC(=O)C[C@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[n-][nH]c1=O)c1cccc2cccnc21 ZINC000218426543 569883356 /nfs/dbraw/zinc/88/33/56/569883356.db2.gz XNMDGVHKOKGGOR-NRFANRHFSA-N -1 1 471.557 4.641 50 70 JJIAMM COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@H](c2cccc(OC(F)F)c2)CC(=O)O4)cc1O ZINC000217731778 569881239 /nfs/dbraw/zinc/88/12/39/569881239.db2.gz QAGUEXRLLNNACK-HNNXBMFYSA-N -1 1 496.418 4.922 50 70 JJIAMM COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@H](C2=Cc3ccccc3OC2)CC(=O)O4)cc1O ZINC000217596395 569880396 /nfs/dbraw/zinc/88/03/96/569880396.db2.gz RIPOTKSOUVGDGS-KRWDZBQOSA-N -1 1 484.460 4.749 50 70 JJIAMM O=C1C[C@@H](c2cccc(OC(F)F)c2)c2c(cc(=O)c3c([O-])cc(-c4ccc(O)cc4)oc2-3)O1 ZINC000217854432 569881913 /nfs/dbraw/zinc/88/19/13/569881913.db2.gz GLEGQBGZCGVDTE-INIZCTEOSA-N -1 1 466.392 4.914 50 70 JJIAMM COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@H](c2ccc(O)c(Cl)c2)CC(=O)O4)cc1O ZINC000217855418 569881891 /nfs/dbraw/zinc/88/18/91/569881891.db2.gz WEKMFDYUMAHBSQ-ZDUSSCGKSA-N -1 1 480.856 4.680 50 70 JJIAMM O=c1cc(-c2ccc(O)cc2)oc2c1c([O-])cc1c2[C@H](c2cccc3cccnc32)CC(=O)O1 ZINC000217934903 569882116 /nfs/dbraw/zinc/88/21/16/569882116.db2.gz BLFYGQPGZJDRLG-SFHVURJKSA-N -1 1 451.434 4.860 50 70 JJIAMM O=c1cc2c(c3oc(-c4ccc(O)cc4)cc([O-])c1-3)[C@H](c1cccc3cccnc31)CC(=O)O2 ZINC000217934903 569882117 /nfs/dbraw/zinc/88/21/17/569882117.db2.gz BLFYGQPGZJDRLG-SFHVURJKSA-N -1 1 451.434 4.860 50 70 JJIAMM COC(=O)C[C@@H](c1c(=O)[nH][n-]c1Cc1ccc2c(c1)CCC(C)(C)O2)c1cccc(OC(F)F)c1 ZINC000218236697 569883064 /nfs/dbraw/zinc/88/30/64/569883064.db2.gz IQWIUHKJBZIIFQ-LJQANCHMSA-N -1 1 486.515 4.694 50 70 JJIAMM O=c1cc2c(c3oc(-c4ccc(O)cc4)cc([O-])c1-3)[C@H](c1ccc(O)c(Cl)c1)CC(=O)O2 ZINC000217631326 569880731 /nfs/dbraw/zinc/88/07/31/569880731.db2.gz SZWLFXWRZAIEMB-AWEZNQCLSA-N -1 1 450.830 4.671 50 70 JJIAMM O=c1cc(-c2ccc(O)cc2)oc2c1c([O-])cc1c2[C@@H](c2ccc3ncccc3c2)CC(=O)O1 ZINC000217731978 569881254 /nfs/dbraw/zinc/88/12/54/569881254.db2.gz YEOYICWYGKLYJZ-GOSISDBHSA-N -1 1 451.434 4.860 50 70 JJIAMM O=c1cc2c(c3oc(-c4ccc(O)cc4)cc([O-])c1-3)[C@@H](c1ccc3ncccc3c1)CC(=O)O2 ZINC000217731978 569881255 /nfs/dbraw/zinc/88/12/55/569881255.db2.gz YEOYICWYGKLYJZ-GOSISDBHSA-N -1 1 451.434 4.860 50 70 JJIAMM COC(=O)C[C@@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[n-][nH]c1=O)C1=Cc2ccccc2OC1 ZINC000217769194 569881504 /nfs/dbraw/zinc/88/15/04/569881504.db2.gz JJZDEILNQUGGRY-OAQYLSRUSA-N -1 1 474.557 4.520 50 70 JJIAMM COc1ccc(-c2cc(O)c3c(=O)cc4c(c-3o2)[C@@H](c2cccc3cccnc32)CC(=O)O4)cc1O ZINC000217783938 569881507 /nfs/dbraw/zinc/88/15/07/569881507.db2.gz CCVBEBSRTYJLRR-QGZVFWFLSA-N -1 1 481.460 4.869 50 70 JJIAMM COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@@H](c2cccc3cccnc32)CC(=O)O4)cc1O ZINC000217783938 569881508 /nfs/dbraw/zinc/88/15/08/569881508.db2.gz CCVBEBSRTYJLRR-QGZVFWFLSA-N -1 1 481.460 4.869 50 70 JJIAMM O=c1cc(-c2ccc(O)cc2)oc2c1c([O-])cc1c2[C@H](c2ccnc3ccccc32)CC(=O)O1 ZINC000217801323 569881572 /nfs/dbraw/zinc/88/15/72/569881572.db2.gz LFLLWNKHEJRQIR-SFHVURJKSA-N -1 1 451.434 4.860 50 70 JJIAMM O=c1cc2c(c3oc(-c4ccc(O)cc4)cc([O-])c1-3)[C@H](c1ccnc3ccccc31)CC(=O)O2 ZINC000217801323 569881573 /nfs/dbraw/zinc/88/15/73/569881573.db2.gz LFLLWNKHEJRQIR-SFHVURJKSA-N -1 1 451.434 4.860 50 70 JJIAMM COC(=O)C[C@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[n-][nH]c1=O)c1ccnc2ccccc21 ZINC000217810229 569881696 /nfs/dbraw/zinc/88/16/96/569881696.db2.gz YJUVKQFJZQMWFA-NRFANRHFSA-N -1 1 471.557 4.641 50 70 JJIAMM O=C1C[C@H](c2cccc(OC(F)F)c2)c2c(cc(=O)c3c([O-])cc(-c4ccc(O)cc4)oc2-3)O1 ZINC000217854525 569881884 /nfs/dbraw/zinc/88/18/84/569881884.db2.gz GLEGQBGZCGVDTE-MRXNPFEDSA-N -1 1 466.392 4.914 50 70 JJIAMM COC(=O)C[C@@H](c1c(=O)[nH][n-]c1Cc1ccc2c(c1)CCC(C)(C)O2)c1cc(F)c(F)c(F)c1 ZINC000218268307 569883129 /nfs/dbraw/zinc/88/31/29/569883129.db2.gz FWGPKCAYDRSYGO-MRXNPFEDSA-N -1 1 474.479 4.510 50 70 JJIAMM COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@@H](C2=Cc3ccccc3OC2)CC(=O)O4)cc1O ZINC000217596318 569880451 /nfs/dbraw/zinc/88/04/51/569880451.db2.gz RIPOTKSOUVGDGS-QGZVFWFLSA-N -1 1 484.460 4.749 50 70 JJIAMM Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2ccc([O-])c(Cl)c2)o1 ZINC000217610798 569880580 /nfs/dbraw/zinc/88/05/80/569880580.db2.gz DCSWHNGAUHEOJL-GOSISDBHSA-N -1 1 478.932 4.601 50 70 JJIAMM O=c1cc(-c2ccc(O)cc2)oc2c1c([O-])cc1c2[C@@H](c2cc(F)c(F)c(F)c2)CC(=O)O1 ZINC000217642788 569880825 /nfs/dbraw/zinc/88/08/25/569880825.db2.gz HZTOCWDBUYDPMO-CYBMUJFWSA-N -1 1 454.356 4.730 50 70 JJIAMM COC(=O)C[C@H](c1c(=O)[nH][n-]c1Cc1ccc2c(c1)CCC(C)(C)O2)c1cccc(OC(F)F)c1 ZINC000218236770 569883094 /nfs/dbraw/zinc/88/30/94/569883094.db2.gz IQWIUHKJBZIIFQ-IBGZPJMESA-N -1 1 486.515 4.694 50 70 JJIAMM O=c1cc2c(c3oc(-c4ccc(O)cc4)cc([O-])c1-3)[C@@H](c1ccc(O)c(Cl)c1)CC(=O)O2 ZINC000217631407 569880707 /nfs/dbraw/zinc/88/07/07/569880707.db2.gz SZWLFXWRZAIEMB-CQSZACIVSA-N -1 1 450.830 4.671 50 70 JJIAMM O=c1cc2c(c3oc(-c4ccc(O)cc4)cc([O-])c1-3)[C@@H](C1=Cc3ccccc3OC1)CC(=O)O2 ZINC000217732297 569881226 /nfs/dbraw/zinc/88/12/26/569881226.db2.gz RUSIXEIDISQBEI-GOSISDBHSA-N -1 1 454.434 4.740 50 70 JJIAMM COC(=O)C[C@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[n-][nH]c1=O)C1=Cc2ccccc2OC1 ZINC000217769284 569881510 /nfs/dbraw/zinc/88/15/10/569881510.db2.gz JJZDEILNQUGGRY-NRFANRHFSA-N -1 1 474.557 4.520 50 70 JJIAMM O=c1cc(-c2ccc(O)cc2)oc2c1c([O-])cc1c2[C@@H](c2ccnc3ccccc32)CC(=O)O1 ZINC000217801415 569881648 /nfs/dbraw/zinc/88/16/48/569881648.db2.gz LFLLWNKHEJRQIR-GOSISDBHSA-N -1 1 451.434 4.860 50 70 JJIAMM O=c1cc2c(c3oc(-c4ccc(O)cc4)cc([O-])c1-3)[C@@H](c1ccnc3ccccc31)CC(=O)O2 ZINC000217801415 569881649 /nfs/dbraw/zinc/88/16/49/569881649.db2.gz LFLLWNKHEJRQIR-GOSISDBHSA-N -1 1 451.434 4.860 50 70 JJIAMM COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@H](c2ccccc2Cl)CC(=O)O4)cc1O ZINC000217816849 569881663 /nfs/dbraw/zinc/88/16/63/569881663.db2.gz MQLAUGAFUJNUMK-AWEZNQCLSA-N -1 1 464.857 4.974 50 70 JJIAMM COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@@H](c2ccc(O)c(Cl)c2)CC(=O)O4)cc1O ZINC000217855357 569881878 /nfs/dbraw/zinc/88/18/78/569881878.db2.gz WEKMFDYUMAHBSQ-CYBMUJFWSA-N -1 1 480.856 4.680 50 70 JJIAMM