smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C(C)=C(C(=O)NCc2ccccc2)[C@@H](c2ccccc2Cl)C(C(=O)O)=C1C(=O)[O-] ZINC000013553493 562973356 /nfs/dbraw/zinc/97/33/56/562973356.db2.gz JNAJRKGLPZBMGR-LJQANCHMSA-N -1 2 454.910 3.773 1 0 JHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OCCCCc2ccc(O)cc2)cc1O ZINC000013760681 581099724 /nfs/dbraw/zinc/09/97/24/581099724.db2.gz ORVUCMUEXPKXML-UHFFFAOYSA-N -1 2 466.442 3.618 1 0 JHAFLM CCN1C(C)=C(C(=O)NCc2ccccc2)[C@H](c2ccccc2Cl)C(C(=O)O)=C1C(=O)[O-] ZINC000013553494 562973360 /nfs/dbraw/zinc/97/33/60/562973360.db2.gz JNAJRKGLPZBMGR-IBGZPJMESA-N -1 2 454.910 3.773 1 0 JHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2CCC[C@H]2Oc2ccc(O)cc2)cc1O ZINC000029466844 563104209 /nfs/dbraw/zinc/10/42/09/563104209.db2.gz NIUBYBAPAVVDMG-RTWAWAEBSA-N -1 2 494.452 3.595 1 0 JHAFLM CC(=O)Oc1cc(S(=O)(=O)Nc2nc(Nc3ccc(C)cc3)n[nH]2)c([S-])cc1Cl ZINC000001642337 562922104 /nfs/dbraw/zinc/92/21/04/562922104.db2.gz QDGCHIVLMLBEDK-UHFFFAOYSA-N -1 2 453.933 3.525 1 0 JHAFLM NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(O[P@@](=O)([O-])O)c4)c3O)cc2c1 ZINC000026376095 563026102 /nfs/dbraw/zinc/02/61/02/563026102.db2.gz POVFJRKQEYTKEW-UHFFFAOYSA-N -1 2 481.401 3.590 1 0 JHAFLM NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(O[P@](=O)([O-])O)c4)c3O)cc2c1 ZINC000026376095 563026103 /nfs/dbraw/zinc/02/61/03/563026103.db2.gz POVFJRKQEYTKEW-UHFFFAOYSA-N -1 2 481.401 3.590 1 0 JHAFLM COc1c(N2CCc3sc(C(=O)[O-])cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000028821935 563080875 /nfs/dbraw/zinc/08/08/75/563080875.db2.gz PKPWPKXXEQSGLJ-UHFFFAOYSA-N -1 2 458.467 3.505 1 0 JHAFLM O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1O[P@](=O)([O-])O ZINC000002007869 562924485 /nfs/dbraw/zinc/92/44/85/562924485.db2.gz KZYBXDWJXXTNFR-UHFFFAOYSA-N -1 2 450.693 3.695 1 0 JHAFLM O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1O[P@@](=O)([O-])O ZINC000002007869 562924487 /nfs/dbraw/zinc/92/44/87/562924487.db2.gz KZYBXDWJXXTNFR-UHFFFAOYSA-N -1 2 450.693 3.695 1 0 JHAFLM CCCCC[C@H](NC(=O)c1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)C(=O)NCc1ccccc1 ZINC000026489158 563028376 /nfs/dbraw/zinc/02/83/76/563028376.db2.gz JWTWKUJXURBDCE-IBGZPJMESA-N -1 2 468.437 3.909 1 0 JHAFLM CCCCC[C@H](NC(=O)c1ccc(C(F)(F)[P@](=O)([O-])O)cc1)C(=O)NCc1ccccc1 ZINC000026489158 563028378 /nfs/dbraw/zinc/02/83/78/563028378.db2.gz JWTWKUJXURBDCE-IBGZPJMESA-N -1 2 468.437 3.909 1 0 JHAFLM O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1CO[P@](=O)([O-])O ZINC000029410236 563103188 /nfs/dbraw/zinc/10/31/88/563103188.db2.gz KGUXJOZJVPMIEH-UHFFFAOYSA-N -1 2 464.720 3.833 1 0 JHAFLM O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1CO[P@@](=O)([O-])O ZINC000029410236 563103190 /nfs/dbraw/zinc/10/31/90/563103190.db2.gz KGUXJOZJVPMIEH-UHFFFAOYSA-N -1 2 464.720 3.833 1 0 JHAFLM C[C@@H](CCc1ccc(O)cc1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)[O-])c(O)c1 ZINC000013760679 562989509 /nfs/dbraw/zinc/98/95/09/562989509.db2.gz TXVBBLNFLUZGIT-ZDUSSCGKSA-N -1 2 466.442 3.616 1 0 JHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)NCc1cccc(CC2CCCCC2)c1 ZINC000026397135 563027409 /nfs/dbraw/zinc/02/74/09/563027409.db2.gz JDPNDWJFSSIKLB-DEOSSOPVSA-N -1 2 488.521 3.645 1 0 JHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)NCc1cccc(CC2CCCCC2)c1 ZINC000026397135 563027410 /nfs/dbraw/zinc/02/74/10/563027410.db2.gz JDPNDWJFSSIKLB-DEOSSOPVSA-N -1 2 488.521 3.645 1 0 JHAFLM CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)O)=C(C(=O)[O-])N1CC(F)(F)F ZINC000013553484 562973345 /nfs/dbraw/zinc/97/33/45/562973345.db2.gz KFEMTAUJMSZDJK-AWEZNQCLSA-N -1 2 461.820 3.950 1 0 JHAFLM CC(C)(C)c1ccc(CN2CCCC[C@H](NC(=O)c3ccc(O[P@@](=O)([O-])O)cc3)C2=O)cc1 ZINC000013558783 562974518 /nfs/dbraw/zinc/97/45/18/562974518.db2.gz DYWKARYBKVIDMT-NRFANRHFSA-N -1 2 474.494 3.767 1 0 JHAFLM CC(C)(C)c1ccc(CN2CCCC[C@H](NC(=O)c3ccc(O[P@](=O)([O-])O)cc3)C2=O)cc1 ZINC000013558783 562974519 /nfs/dbraw/zinc/97/45/19/562974519.db2.gz DYWKARYBKVIDMT-NRFANRHFSA-N -1 2 474.494 3.767 1 0 JHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2CCC[C@@H]2Oc2ccc(O)cc2)cc1O ZINC000029466840 563104224 /nfs/dbraw/zinc/10/42/24/563104224.db2.gz NIUBYBAPAVVDMG-SFTDATJTSA-N -1 2 494.452 3.595 1 0 JHAFLM O=C([O-])c1nc(-c2sccc2NC(=O)OCc2c(Cl)cccc2Cl)[nH]c(=O)c1O ZINC000003583367 562927218 /nfs/dbraw/zinc/92/72/18/562927218.db2.gz SBPHTZDKEFBAPI-UHFFFAOYSA-N -1 2 456.263 3.958 1 0 JHAFLM C[C@H](CCc1ccc(O)cc1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)[O-])c(O)c1 ZINC000013760680 562989471 /nfs/dbraw/zinc/98/94/71/562989471.db2.gz TXVBBLNFLUZGIT-CYBMUJFWSA-N -1 2 466.442 3.616 1 0 JHAFLM CCCCC[C@@H](NC(=O)c1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)C(=O)NCc1ccccc1 ZINC000026489154 563028426 /nfs/dbraw/zinc/02/84/26/563028426.db2.gz JWTWKUJXURBDCE-LJQANCHMSA-N -1 2 468.437 3.909 1 0 JHAFLM CCCCC[C@@H](NC(=O)c1ccc(C(F)(F)[P@](=O)([O-])O)cc1)C(=O)NCc1ccccc1 ZINC000026489154 563028427 /nfs/dbraw/zinc/02/84/27/563028427.db2.gz JWTWKUJXURBDCE-LJQANCHMSA-N -1 2 468.437 3.909 1 0 JHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@@H]2Oc2ccc(O)cc2)cc1O ZINC000029466836 563104228 /nfs/dbraw/zinc/10/42/28/563104228.db2.gz NIUBYBAPAVVDMG-LEWJYISDSA-N -1 2 494.452 3.595 1 0 JHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2Oc2ccc(O)cc2)cc1O ZINC000013760683 562989484 /nfs/dbraw/zinc/98/94/84/562989484.db2.gz NIUBYBAPAVVDMG-NHCUHLMSSA-N -1 2 494.452 3.595 1 0 JHAFLM CC(C)(C)[C@H](O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O[P@@](=O)([O-])O)c1 ZINC000006718133 562938183 /nfs/dbraw/zinc/93/81/83/562938183.db2.gz PKYLTOJBBHOYBN-VQTJNVASSA-N -1 2 467.405 3.810 1 0 JHAFLM CC(C)(C)[C@H](O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O[P@](=O)([O-])O)c1 ZINC000006718133 562938184 /nfs/dbraw/zinc/93/81/84/562938184.db2.gz PKYLTOJBBHOYBN-VQTJNVASSA-N -1 2 467.405 3.810 1 0 JHAFLM CC(C)Cn1c(-c2ccc([P@@](=O)([O-])O)o2)nc2c1c(Br)cc(Br)c2N ZINC000045288115 563184373 /nfs/dbraw/zinc/18/43/73/563184373.db2.gz RXZNCHCSXGCWNX-UHFFFAOYSA-N -1 2 493.092 3.863 1 0 JHAFLM CC(C)Cn1c(-c2ccc([P@](=O)([O-])O)o2)nc2c1c(Br)cc(Br)c2N ZINC000045288115 563184374 /nfs/dbraw/zinc/18/43/74/563184374.db2.gz RXZNCHCSXGCWNX-UHFFFAOYSA-N -1 2 493.092 3.863 1 0 JHAFLM CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)O)=C(C(=O)[O-])N1CC(F)(F)F ZINC000013553483 562973342 /nfs/dbraw/zinc/97/33/42/562973342.db2.gz KFEMTAUJMSZDJK-CQSZACIVSA-N -1 2 461.820 3.950 1 0 JHAFLM COc1cc(Nc2n[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3[S-])n2)cc(OC)c1OC ZINC000001642334 562922095 /nfs/dbraw/zinc/92/20/95/562922095.db2.gz DWBSMUGBPMNAMT-UHFFFAOYSA-N -1 2 485.975 3.625 1 0 JHAFLM