smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(S(=O)(=O)[N-]C[C@H](CO)Cc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])n1 ZINC001475087764 1069354198 /nfs/dbraw/zinc/35/41/98/1069354198.db2.gz XVNFCSYFSNCACR-GFCCVEGCSA-N -1 1 452.411 1.839 20 5 JDBDMM CNC(=O)COc1cccc(C[N-]S(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])c1 ZINC001475276110 1069422032 /nfs/dbraw/zinc/42/20/32/1069422032.db2.gz KRPAKWBQQJYKST-UHFFFAOYSA-N -1 1 458.290 1.961 20 5 JDBDMM COc1ccc(CN2CC[C@H]([N-]S(=O)(=O)c3cccc(F)c3[N+](=O)[O-])C2=O)c(OC)c1 ZINC001475278466 1069424197 /nfs/dbraw/zinc/42/41/97/1069424197.db2.gz MOFBTYOTFJDEBZ-HNNXBMFYSA-N -1 1 453.448 1.831 20 5 JDBDMM O=[N+]([O-])c1cc(F)c(Cl)cc1S(=O)(=O)[N-]C[C@@H]1CS(=O)(=O)c2ccccc2O1 ZINC001475419502 1069463114 /nfs/dbraw/zinc/46/31/14/1069463114.db2.gz ILPWTHWPVKZTJM-SECBINFHSA-N -1 1 450.853 1.901 20 5 JDBDMM O=[N+]([O-])c1cc(F)c(Cl)cc1S(=O)(=O)[N-]C[C@H]1CS(=O)(=O)c2ccccc2O1 ZINC001475419505 1069463156 /nfs/dbraw/zinc/46/31/56/1069463156.db2.gz ILPWTHWPVKZTJM-VIFPVBQESA-N -1 1 450.853 1.901 20 5 JDBDMM O=[N+]([O-])c1cc(F)c(Cl)cc1S(=O)(=O)[N-][C@@H]1CCCN(CCN2CCOCC2)C1 ZINC001475620132 1069507509 /nfs/dbraw/zinc/50/75/09/1069507509.db2.gz ADOHPRQHBHJZHF-CYBMUJFWSA-N -1 1 450.920 1.462 20 5 JDBDMM O=[N+]([O-])c1cc(F)c(Cl)cc1S(=O)(=O)[N-][C@H]1CCCN(CCN2CCOCC2)C1 ZINC001475620133 1069507782 /nfs/dbraw/zinc/50/77/82/1069507782.db2.gz ADOHPRQHBHJZHF-ZDUSSCGKSA-N -1 1 450.920 1.462 20 5 JDBDMM COC(=O)c1cc(F)c(Br)c(S(=O)(=O)[N-]CCn2cc([N+](=O)[O-])cn2)c1 ZINC001475082537 1069353256 /nfs/dbraw/zinc/35/32/56/1069353256.db2.gz PXLNXDPGRHOBFD-UHFFFAOYSA-N -1 1 451.230 1.458 20 5 JDBDMM COCCNC(=O)[C@H](CC(C)C)[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC001475104728 1069360150 /nfs/dbraw/zinc/36/01/50/1069360150.db2.gz XZHFIMQOCBVJSX-LBPRGKRZSA-N -1 1 452.327 1.813 20 5 JDBDMM COC(=O)[C@@H](C[C@H]1CCCOC1)[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC001475575656 1069497134 /nfs/dbraw/zinc/49/71/34/1069497134.db2.gz UQBARVPAJMOKNF-ZYHUDNBSSA-N -1 1 451.295 1.994 20 5 JDBDMM O=C(CNC(=O)c1ncccc1[O-])N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC001464794346 1067658627 /nfs/dbraw/zinc/65/86/27/1067658627.db2.gz QROLTKCYHGRGOF-UHFFFAOYSA-N -1 1 453.377 1.793 20 5 JDBDMM CCn1cc(S(=O)(=O)[N-]C[C@@H](CO)Cc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])n1 ZINC001475087765 1069354496 /nfs/dbraw/zinc/35/44/96/1069354496.db2.gz XVNFCSYFSNCACR-LBPRGKRZSA-N -1 1 452.411 1.839 20 5 JDBDMM CON(C)C(=O)[C@H](CCSC)[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC001475125307 1069367082 /nfs/dbraw/zinc/36/70/82/1069367082.db2.gz UTWLGJCGGVUVKN-JTQLQIEISA-N -1 1 456.340 1.777 20 5 JDBDMM CCOC1CC(C[N-]S(=O)(=O)c2cc(Cl)c([N+](=O)[O-])cc2F)(N2CCOCC2)C1 ZINC001475253371 1069412127 /nfs/dbraw/zinc/41/21/27/1069412127.db2.gz GVHRELWCGZFFID-UHFFFAOYSA-N -1 1 451.904 1.936 20 5 JDBDMM CSCC[C@H]([N-]S(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-])C(=O)N(C)C ZINC001475354494 1069449159 /nfs/dbraw/zinc/44/91/59/1069449159.db2.gz ADIYMPQZVVBHMC-JTQLQIEISA-N -1 1 458.331 1.985 20 5 JDBDMM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCN(c2ncc(I)cn2)CC1 ZINC001470934271 1068824519 /nfs/dbraw/zinc/82/45/19/1068824519.db2.gz JUAPJFYYLXUAKV-UHFFFAOYSA-N -1 1 456.200 1.052 20 5 JDBDMM C[C@@H]1CCN(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]1[N-]C(=O)C(F)(F)F ZINC001473676300 1069207376 /nfs/dbraw/zinc/20/73/76/1069207376.db2.gz PNDVCRLLDBVRKA-PBHICJAKSA-N -1 1 457.453 1.632 20 5 JDBDMM O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-]CCNS(=O)(=O)c1ccc(F)cc1Cl ZINC001475229612 1069402844 /nfs/dbraw/zinc/40/28/44/1069402844.db2.gz MBAUWGAQKIUBDA-UHFFFAOYSA-N -1 1 455.848 1.783 20 5 JDBDMM COC(=O)[C@@H](C[C@@H]1CCCOC1)[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC001475575653 1069497221 /nfs/dbraw/zinc/49/72/21/1069497221.db2.gz UQBARVPAJMOKNF-CMPLNLGQSA-N -1 1 451.295 1.994 20 5 JDBDMM O=C(CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])N1CCC[C@H](C[N-]C(=O)C(F)(F)F)C1 ZINC001468585632 1068319546 /nfs/dbraw/zinc/31/95/46/1068319546.db2.gz JZQGIPRSLJYZTG-SNVBAGLBSA-N -1 1 450.801 1.895 20 5 JDBDMM COc1ccc(CN2CC[C@@H]([N-]S(=O)(=O)c3cccc(F)c3[N+](=O)[O-])C2=O)c(OC)c1 ZINC001475278469 1069424343 /nfs/dbraw/zinc/42/43/43/1069424343.db2.gz MOFBTYOTFJDEBZ-OAHLLOKOSA-N -1 1 453.448 1.831 20 5 JDBDMM CC(C)(C)OC(=O)N1C[C@H](C[N-]S(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])[C@H](O)C1 ZINC001464872372 1067680051 /nfs/dbraw/zinc/68/00/51/1067680051.db2.gz KJFJNJRIYCAYFH-GXFFZTMASA-N -1 1 480.337 1.863 20 5 JDBDMM O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-]CCNS(=O)(=O)c1ccc(Cl)cc1F ZINC001475227438 1069401464 /nfs/dbraw/zinc/40/14/64/1069401464.db2.gz KJORUKBSKAVRCB-UHFFFAOYSA-N -1 1 455.848 1.783 20 5 JDBDMM COC(=O)[C@H](C[C@H]1CCCOC1)[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC001475575655 1069497154 /nfs/dbraw/zinc/49/71/54/1069497154.db2.gz UQBARVPAJMOKNF-PWSUYJOCSA-N -1 1 451.295 1.994 20 5 JDBDMM O=C(CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])N1CCC[C@@H](C[N-]C(=O)C(F)(F)F)C1 ZINC001468585631 1068319705 /nfs/dbraw/zinc/31/97/05/1068319705.db2.gz JZQGIPRSLJYZTG-JTQLQIEISA-N -1 1 450.801 1.895 20 5 JDBDMM O=[N+]([O-])c1cc(F)c(S(=O)(=O)[N-]CCNS(=O)(=O)Cc2ccccc2)cc1Cl ZINC001475690060 1069526450 /nfs/dbraw/zinc/52/64/50/1069526450.db2.gz MBEZPUYUOBSPTG-UHFFFAOYSA-N -1 1 451.885 1.785 20 5 JDBDMM COC(=O)[C@H](C[C@@H]1CCCOC1)[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC001475575654 1069497255 /nfs/dbraw/zinc/49/72/55/1069497255.db2.gz UQBARVPAJMOKNF-JQWIXIFHSA-N -1 1 451.295 1.994 20 5 JDBDMM