smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(-n2c([O-])c(C=Nc3ccc(Cl)cc3)c(=O)[n-]c2=S)cc1 ZINC000101586189 570826964 /nfs/dbraw/zinc/82/69/64/570826964.db2.gz RXPBSBVDLWFEOH-SRZZPIQSSA-N -2 3 385.876 4.567 50 30 GJEAHL CCCC(=O)[N-]C([N-]c1ccc(C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F ZINC000003082556 570502270 /nfs/dbraw/zinc/50/22/70/570502270.db2.gz IYKKRUYYIRMSMM-UHFFFAOYSA-N -2 3 396.253 4.855 50 30 GJEAHL CCCCCCCOc1ccc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1 ZINC000098043222 520063549 /nfs/dbraw/zinc/06/35/49/520063549.db2.gz PAUZTUZOZXRXOQ-UHFFFAOYSA-N -2 3 398.507 4.690 50 30 GJEAHL CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2c([O-])ccc3ccccc32)c1 ZINC000001275135 521311993 /nfs/dbraw/zinc/31/19/93/521311993.db2.gz JUXDGADARMMZHR-LPYMAVHISA-N -2 3 390.468 4.747 50 30 GJEAHL CCOC(=O)[N-]C([N-]c1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F ZINC000001644563 209335235 /nfs/dbraw/zinc/33/52/35/209335235.db2.gz ZJHPSFQNAOXSMX-UHFFFAOYSA-N -2 3 398.225 4.684 50 30 GJEAHL CCc1ccc(-n2c([O-])c(C=Nc3ccc(C)cc3C)c(=O)[n-]c2=S)cc1 ZINC000101579381 570827341 /nfs/dbraw/zinc/82/73/41/570827341.db2.gz XLSQUTVXVMSOPL-UUYOSTAYSA-N -2 3 379.485 4.531 50 30 GJEAHL CC(C)CC(=O)[N-]C([N-]c1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F ZINC000002187953 519584407 /nfs/dbraw/zinc/58/44/07/519584407.db2.gz ACOSYGLOJPBHNM-UHFFFAOYSA-N -2 3 394.718 4.874 50 30 GJEAHL CCc1ccc(-n2c([O-])c(C=Nc3ccccc3SC)c(=O)[n-]c2=S)cc1 ZINC000101591192 570826928 /nfs/dbraw/zinc/82/69/28/570826928.db2.gz QBPCYCKFCGYZNV-CIAFOILYSA-N -2 3 397.525 4.636 50 30 GJEAHL CCc1ccc(-n2c([O-])c(C=Nc3cc(C)ccc3C)c(=O)[n-]c2=S)cc1 ZINC000101603724 570827257 /nfs/dbraw/zinc/82/72/57/570827257.db2.gz KCZFXARHMCEOOT-WSDLNYQXSA-N -2 3 379.485 4.531 50 30 GJEAHL CCCC(=O)[N-]C([N-]c1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F ZINC000098049052 519870512 /nfs/dbraw/zinc/87/05/12/519870512.db2.gz RDMHLTMPSLIMBS-UHFFFAOYSA-N -2 3 396.253 4.855 50 30 GJEAHL CC(C)(C)c1ccc([O-])c(N=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])c1 ZINC000252622316 571034022 /nfs/dbraw/zinc/03/40/22/571034022.db2.gz NSLMEOYAZBCMJU-UHFFFAOYSA-N -2 3 393.237 4.817 50 30 GJEAHL CCc1ccc([O-])c(/N=C/c2cc(Br)cc(Br)c2[O-])c1 ZINC000001196175 212227821 /nfs/dbraw/zinc/22/78/21/212227821.db2.gz UEHCPVSHXUKCBX-QGMBQPNBSA-N -2 3 399.082 4.936 50 30 GJEAHL CCc1ccc(-n2c([O-])c(C=Nc3cc(Cl)ccc3C)c(=O)[n-]c2=S)cc1 ZINC000101591519 570826846 /nfs/dbraw/zinc/82/68/46/570826846.db2.gz VIBCHIQALBQLDJ-SSDVNMTOSA-N -2 3 399.903 4.876 50 30 GJEAHL