smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C(=O)[N-]C1=S ZINC000004724057 206546772 /nfs/dbraw/zinc/54/67/72/206546772.db2.gz PQHUFNCZURVCSI-XBXARRHUSA-N -2 1 399.222 1.169 50 10 GDCAML O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=S)N(C2CC2)C1=O ZINC000002591038 570291929 /nfs/dbraw/zinc/29/19/29/570291929.db2.gz OVVSRKVFZIPABV-BMQCOBNYSA-N -2 1 398.444 1.043 50 10 GDCAML COc1ccc([C@H](CC(=O)[O-])NC=C2C(=O)[N-]C(=S)NC2=O)c2ccccc12 ZINC000020621907 207207891 /nfs/dbraw/zinc/20/78/91/207207891.db2.gz DYKAVAKQSZCWDO-AWEZNQCLSA-N -2 1 399.428 1.369 50 10 GDCAML COc1cc(CC(=O)[O-])c(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1OC ZINC000095929431 208240765 /nfs/dbraw/zinc/24/07/65/208240765.db2.gz MAPYKOHFBBFENW-UHFFFAOYSA-N -2 1 395.389 1.860 50 10 GDCAML O=C([O-])c1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCc1ccccc1 ZINC000004724335 570729220 /nfs/dbraw/zinc/72/92/20/570729220.db2.gz YDJNQJUVVCVITC-UHFFFAOYSA-N -2 1 382.397 1.878 50 10 GDCAML O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=S)N(C2CC2)C1=O ZINC000002591036 209369698 /nfs/dbraw/zinc/36/96/98/209369698.db2.gz OVVSRKVFZIPABV-GLNPCMGASA-N -2 1 398.444 1.043 50 10 GDCAML O=C([O-])CC[C@@H](C/C=C1\C(=O)NC(=S)N(c2ccc(F)cc2)C1=O)C(=O)[O-] ZINC000002409548 209362489 /nfs/dbraw/zinc/36/24/89/209362489.db2.gz QVCKOCWTVQKOOC-SZJBZFAYSA-N -2 1 394.380 1.456 50 10 GDCAML O=C([O-])c1ccc(COc2ccccc2C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000000680456 570216778 /nfs/dbraw/zinc/21/67/78/570216778.db2.gz ZENKRDIIWCATMM-UHFFFAOYSA-N -2 1 382.397 1.878 50 10 GDCAML COc1ccc([C@@H](CC(=O)[O-])NC=C2C(=O)[N-]C(=S)NC2=O)c2ccccc12 ZINC000020621904 570272948 /nfs/dbraw/zinc/27/29/48/570272948.db2.gz DYKAVAKQSZCWDO-CQSZACIVSA-N -2 1 399.428 1.369 50 10 GDCAML Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1nnn[n-]1 ZINC000102435896 530828097 /nfs/dbraw/zinc/82/80/97/530828097.db2.gz XWPJAZKRXVESTN-POHAHGRESA-N -2 1 395.164 1.523 50 10 GDCAML O=C([O-])c1cccc(COc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)c1 ZINC000004723722 570397779 /nfs/dbraw/zinc/39/77/79/570397779.db2.gz IFSWCPOKWFOQQZ-UHFFFAOYSA-N -2 1 382.397 1.878 50 10 GDCAML