smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C([O-])=C1C(=O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000057878129 205246522 /nfs/dbraw/zinc/24/65/22/205246522.db2.gz VTWLZJNCEFUYFH-KRWDZBQOSA-N -2 3 365.385 3.510 50 30 FHEAHL CC(=O)C1=C([O-])C(=O)N(c2ccc(C(=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 ZINC000020065813 570909445 /nfs/dbraw/zinc/90/94/45/570909445.db2.gz QHUXILPJUCCMQE-INIZCTEOSA-N -2 3 371.776 3.527 50 30 FHEAHL CC([O-])=C1C(=O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 ZINC000020065813 570909448 /nfs/dbraw/zinc/90/94/48/570909448.db2.gz QHUXILPJUCCMQE-INIZCTEOSA-N -2 3 371.776 3.527 50 30 FHEAHL N#Cc1c([N-]C(=O)c2cc(-c3ccccc3[O-])on2)sc2c1CCC2 ZINC000002465686 204041796 /nfs/dbraw/zinc/04/17/96/204041796.db2.gz MCVFRJOVZVITNY-UHFFFAOYSA-N -2 3 351.387 3.721 50 30 FHEAHL CC(=O)[N-]C([N-]c1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F ZINC000002404023 204037173 /nfs/dbraw/zinc/03/71/73/204037173.db2.gz IAWYJEAIMIZEHT-UHFFFAOYSA-N -2 3 352.637 3.848 50 30 FHEAHL Nc1c(-c2nc3ccccc3s2)c([O-])cn1N=Cc1cccc([O-])c1 ZINC000102730784 570836982 /nfs/dbraw/zinc/83/69/82/570836982.db2.gz DLTOLMPPPPBMLW-RICWVNQTSA-N -2 3 350.403 3.598 50 30 FHEAHL Cc1ccc([N-]C([N-]C(=O)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 ZINC000002311314 204033015 /nfs/dbraw/zinc/03/30/15/204033015.db2.gz BVHVRIWCTPDZJB-UHFFFAOYSA-N -2 3 368.199 3.906 50 30 FHEAHL CC(=O)C1=C([O-])C(=O)N(c2cccc(C(=O)[O-])c2)[C@@H]1c1ccc(Cl)cc1 ZINC000004870812 204171367 /nfs/dbraw/zinc/17/13/67/204171367.db2.gz JEUXUOWDBVHTKH-MRXNPFEDSA-N -2 3 371.776 3.527 50 30 FHEAHL CC([O-])=C1C(=O)C(=O)N(c2cccc(C(=O)[O-])c2)[C@@H]1c1ccc(Cl)cc1 ZINC000004870812 204171369 /nfs/dbraw/zinc/17/13/69/204171369.db2.gz JEUXUOWDBVHTKH-MRXNPFEDSA-N -2 3 371.776 3.527 50 30 FHEAHL CC(=O)[N-]S(=O)(=O)c1ccc(N=Cc2c([O-])ccc3ccccc32)cc1 ZINC000001085375 219367087 /nfs/dbraw/zinc/36/70/87/219367087.db2.gz NXABUWDSNFAARK-UDWIEESQSA-N -2 3 368.414 3.961 50 30 FHEAHL O=c1c(N=Nc2ccc([O-])cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100005899 209207674 /nfs/dbraw/zinc/20/76/74/209207674.db2.gz XVXCJDGUTVNNMM-BSYVCWPDSA-N -2 3 356.385 3.611 50 30 FHEAHL CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)cc2[O-])c1 ZINC000002522392 570524054 /nfs/dbraw/zinc/52/40/54/570524054.db2.gz ONTQTDRACWRJDS-VXLYETTFSA-N -2 3 370.434 3.688 50 30 FHEAHL CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)c([O-])c1 ZINC000001242002 570496114 /nfs/dbraw/zinc/49/61/14/570496114.db2.gz PKFGLMQBRQQHGS-WOJGMQOQSA-N -2 3 357.439 3.635 50 30 FHEAHL [O-]c1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1ccco1 ZINC000001475874 570501337 /nfs/dbraw/zinc/50/13/37/570501337.db2.gz KYJFDVAARWOXGC-VIZOYTHASA-N -2 3 365.212 3.551 50 30 FHEAHL Cc1ccc2nc3[n-]c(NN=Cc4cc(Cl)ccc4[O-])nnc-3c2c1 ZINC000005009626 207071030 /nfs/dbraw/zinc/07/10/30/207071030.db2.gz ABNAILCTTKYZPK-UFWORHAWSA-N -2 3 352.785 3.620 50 30 FHEAHL C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(C)cc3[O-])cc2[n-]c1=S ZINC000012607207 571190666 /nfs/dbraw/zinc/19/06/66/571190666.db2.gz NYYALXZGLHZBLW-UHFFFAOYSA-N -2 3 367.430 3.511 50 30 FHEAHL Cc1cc(I)c([O-])c(/C=N/c2ccccc2[O-])c1 ZINC000001433531 571077036 /nfs/dbraw/zinc/07/70/36/571077036.db2.gz BCICWNXKNFDKIN-LZYBPNLTSA-N -2 3 353.159 3.761 50 30 FHEAHL C=CCc1cccc(C=Nn2c(-c3cccc(OC)c3)n[n-]c2=S)c1[O-] ZINC000001478945 571120332 /nfs/dbraw/zinc/12/03/32/571120332.db2.gz PDXYFVDQYCODAM-UDWIEESQSA-N -2 3 366.446 3.933 50 30 FHEAHL O=c1c(N=Nc2ccc([O-])cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000252462970 571279204 /nfs/dbraw/zinc/27/92/04/571279204.db2.gz XVXCJDGUTVNNMM-UHFFFAOYSA-N -2 3 356.385 3.611 50 30 FHEAHL Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1N=Cc1cc(Cl)ccc1[O-] ZINC000102731012 209241481 /nfs/dbraw/zinc/24/14/81/209241481.db2.gz YLVFELQILVMNLE-KAUTYAIWSA-N -2 3 367.796 3.518 50 30 FHEAHL Nc1c(-c2nc3ccccc3s2)c([O-])cn1N=Cc1ccccc1[O-] ZINC000102731117 209241330 /nfs/dbraw/zinc/24/13/30/209241330.db2.gz MNACVOPBENBYIY-RICWVNQTSA-N -2 3 350.403 3.598 50 30 FHEAHL COc1ccc(Br)c(C=Nc2ccc(C(=O)[O-])cc2C)c1[O-] ZINC000252632024 570624544 /nfs/dbraw/zinc/62/45/44/570624544.db2.gz VOPJRUZJXFEFJZ-UHFFFAOYSA-N -2 3 364.195 3.921 50 30 FHEAHL CC(C)(C)c1ccc([O-])c(/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1 ZINC000002826242 570674670 /nfs/dbraw/zinc/67/46/70/570674670.db2.gz YASQXGVGHGCXGU-GIJQJNRQSA-N -2 3 359.338 3.962 50 30 FHEAHL C=CCc1cccc(C=Nn2c(-c3ccccc3OC)n[n-]c2=S)c1[O-] ZINC000002222684 571250582 /nfs/dbraw/zinc/25/05/82/571250582.db2.gz FDEFZVAPAWNBCX-UDWIEESQSA-N -2 3 366.446 3.933 50 30 FHEAHL COc1ccc(Br)c(/C=N/c2ccc(C(=O)[O-])cc2C)c1[O-] ZINC000000809145 210274318 /nfs/dbraw/zinc/27/43/18/210274318.db2.gz VOPJRUZJXFEFJZ-QGMBQPNBSA-N -2 3 364.195 3.921 50 30 FHEAHL CC(=O)C1=C([O-])C(=O)N(c2cccc(C(=O)[O-])c2)[C@H]1c1ccc(Cl)cc1 ZINC000004870813 570611870 /nfs/dbraw/zinc/61/18/70/570611870.db2.gz JEUXUOWDBVHTKH-INIZCTEOSA-N -2 3 371.776 3.527 50 30 FHEAHL CC([O-])=C1C(=O)C(=O)N(c2cccc(C(=O)[O-])c2)[C@H]1c1ccc(Cl)cc1 ZINC000004870813 570611873 /nfs/dbraw/zinc/61/18/73/570611873.db2.gz JEUXUOWDBVHTKH-INIZCTEOSA-N -2 3 371.776 3.527 50 30 FHEAHL C=CCc1cccc(C=Nn2c(-c3ccc(OC)cc3)n[n-]c2=S)c1[O-] ZINC000001478114 210356956 /nfs/dbraw/zinc/35/69/56/210356956.db2.gz KRRCRWDNHAYMLG-UDWIEESQSA-N -2 3 366.446 3.933 50 30 FHEAHL CC(=O)C1=C([O-])C(=O)N(c2ccc(C(=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000018157334 211194036 /nfs/dbraw/zinc/19/40/36/211194036.db2.gz QHUXILPJUCCMQE-MRXNPFEDSA-N -2 3 371.776 3.527 50 30 FHEAHL CC([O-])=C1C(=O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000018157334 211194042 /nfs/dbraw/zinc/19/40/42/211194042.db2.gz QHUXILPJUCCMQE-MRXNPFEDSA-N -2 3 371.776 3.527 50 30 FHEAHL O=c1c(N=Nc2ccc([O-])cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000012376578 570740505 /nfs/dbraw/zinc/74/05/05/570740505.db2.gz XVXCJDGUTVNNMM-ATJXCDBQSA-N -2 3 356.385 3.611 50 30 FHEAHL COc1cc(C=NN=Cc2cc(Cl)c([O-])c(OC)c2)cc(Cl)c1[O-] ZINC000252638368 571291586 /nfs/dbraw/zinc/29/15/86/571291586.db2.gz YBNCXZCXUZNAPZ-UHFFFAOYSA-N -2 3 369.204 3.875 50 30 FHEAHL CC(C)C([O-])=C1C(=O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000057878127 571345797 /nfs/dbraw/zinc/34/57/97/571345797.db2.gz VTWLZJNCEFUYFH-QGZVFWFLSA-N -2 3 365.385 3.510 50 30 FHEAHL CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2[O-])c1 ZINC000002399264 210397311 /nfs/dbraw/zinc/39/73/11/210397311.db2.gz UEVFSZKMHGFGNO-YBFXNURJSA-N -2 3 354.435 3.983 50 30 FHEAHL [O-]c1ccc2ccccc2c1C=NNc1nnc2c3ccccc3nc-2[n-]1 ZINC000252515449 571281985 /nfs/dbraw/zinc/28/19/85/571281985.db2.gz KBVZHFRLONMXBB-UHFFFAOYSA-N -2 3 354.373 3.811 50 30 FHEAHL CCc1ccc(-n2c([O-])c(C=Nc3ccccc3)c(=O)[n-]c2=S)cc1 ZINC000101576700 570821523 /nfs/dbraw/zinc/82/15/23/570821523.db2.gz GTHIWDPIKPYESF-UDWIEESQSA-N -2 3 351.431 3.914 50 30 FHEAHL O=C([O-])c1cccc(NC(=S)N/N=C/c2c([O-])ccc3ccccc32)c1 ZINC000005131150 570588587 /nfs/dbraw/zinc/58/85/87/570588587.db2.gz QMOAVDKGYWFNAG-RGVLZGJSSA-N -2 3 365.414 3.564 50 30 FHEAHL [O-]c1ccc2ccccc2c1C=NNc1nnc2c3ccccc3nc-2[n-]1 ZINC000004536408 570595683 /nfs/dbraw/zinc/59/56/83/570595683.db2.gz KBVZHFRLONMXBB-SRZZPIQSSA-N -2 3 354.373 3.811 50 30 FHEAHL Cc1cc([N+](=O)[O-])cc(/N=C/c2cc(Br)ccc2[O-])c1[O-] ZINC000095482074 570461826 /nfs/dbraw/zinc/46/18/26/570461826.db2.gz ZQRRJUYIOMBARV-FRKPEAEDSA-N -2 3 351.156 3.828 50 30 FHEAHL Cc1ncc(COP(=O)([O-])[O-])c(/C=N/c2ccc3ccccc3c2)c1[O-] ZINC000002990474 936251433 /nfs/dbraw/zinc/25/14/33/936251433.db2.gz VZIZLXZCTXVKTQ-KEBDBYFISA-N -3 3 372.317 3.609 50 30 FHEAHL