smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1cc(Cl)cc(CN2CCC(C(=O)[O-])CC2)c1[O-] ZINC000269282609 427159408 /nfs/dbraw/zinc/15/94/08/427159408.db2.gz GKHDFUFKZYIEMS-UHFFFAOYSA-N -2 3 311.765 2.545 20 10 DFCDHL CC(=O)c1cc(F)cc(CN2[C@@H](C)CC(C(=O)[O-])C[C@@H]2C)c1[O-] ZINC000530179963 317773778 /nfs/dbraw/zinc/77/37/78/317773778.db2.gz OZNQCBHKRCLUGT-UWVGGRQHSA-N -2 3 323.364 2.808 20 10 DFCDHL O=C([O-])NC[C@H]1CCN(Cc2cc(Cl)cc(Cl)c2[O-])C1 ZINC000834225399 605575599 /nfs/dbraw/zinc/57/55/99/605575599.db2.gz ODPPQOJWYGIVAB-MRVPVSSYSA-N -2 3 319.188 2.789 20 10 DFCDHL COc1cc(NC(=O)c2cc([O-])cs2)ccc1NC(=O)[O-] ZINC000739873037 602588254 /nfs/dbraw/zinc/58/82/54/602588254.db2.gz XZTWNLJMUSWFLV-UHFFFAOYSA-N -2 3 308.315 2.805 20 10 DFCDHL Cc1ccc(C(=O)Nc2ccc(NC(=O)[O-])cc2)c([O-])c1O ZINC000832913688 601333922 /nfs/dbraw/zinc/33/39/22/601333922.db2.gz PLYDVIUIPCWNJG-UHFFFAOYSA-N -2 3 302.286 2.748 20 10 DFCDHL O=C([O-])NCC1CCN(Cc2cc(Cl)cc(F)c2[O-])CC1 ZINC000834224741 605990566 /nfs/dbraw/zinc/99/05/66/605990566.db2.gz KJITWHLODZJFQS-UHFFFAOYSA-N -2 3 316.760 2.664 20 10 DFCDHL CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc([O-])cc2C)cc1 ZINC000058018015 184067716 /nfs/dbraw/zinc/06/77/16/184067716.db2.gz QHYXQAOMPKWPPL-UHFFFAOYSA-N -2 3 305.355 2.704 20 10 DFCDHL CC(=O)c1cc(F)cc(CN2[C@H](C)C[C@@H](C(=O)[O-])C[C@@H]2C)c1[O-] ZINC000530179962 430100632 /nfs/dbraw/zinc/10/06/32/430100632.db2.gz OZNQCBHKRCLUGT-PEGIJTEDSA-N -2 3 323.364 2.808 20 10 DFCDHL Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1C ZINC000320652307 600683843 /nfs/dbraw/zinc/68/38/43/600683843.db2.gz GVDHMUFNUZZCCZ-UHFFFAOYSA-N -2 3 321.354 2.508 20 10 DFCDHL O=C([O-])CN(Cc1ccccn1)Cc1cc(Cl)ccc1[O-] ZINC000739799505 600953659 /nfs/dbraw/zinc/95/36/59/600953659.db2.gz ROFPJSRTVZZQRA-UHFFFAOYSA-N -2 3 306.749 2.527 20 10 DFCDHL CN(Cc1cccc(NC(=O)c2cc([O-])cs2)c1)C(=O)[O-] ZINC000739711836 602436365 /nfs/dbraw/zinc/43/63/65/602436365.db2.gz FXZPZFRQCMCNSA-UHFFFAOYSA-N -2 3 306.343 2.816 20 10 DFCDHL Cc1ccc(C(=O)Nc2ccc(N(C)C(=O)[O-])cc2)c([O-])c1O ZINC000832913711 601333977 /nfs/dbraw/zinc/33/39/77/601333977.db2.gz SCZLSNGWOIGBJY-UHFFFAOYSA-N -2 3 316.313 2.773 20 10 DFCDHL CC(C)(C)OCCN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000736285353 600143579 /nfs/dbraw/zinc/14/35/79/600143579.db2.gz DWTUWKTXXQWPBP-UHFFFAOYSA-N -2 3 315.797 2.747 20 10 DFCDHL CC(=O)c1cc(Cl)cc(CN2CCC[C@@H](C(=O)[O-])C2)c1[O-] ZINC000164616229 426116150 /nfs/dbraw/zinc/11/61/50/426116150.db2.gz AHEKVZPYELXBSW-SNVBAGLBSA-N -2 3 311.765 2.545 20 10 DFCDHL CC(=O)c1cc(Cl)cc(CN2CCC[C@]2(C)C(=O)[O-])c1[O-] ZINC000530207186 301028836 /nfs/dbraw/zinc/02/88/36/301028836.db2.gz POVFNLSFXSMOFZ-OAHLLOKOSA-N -2 3 311.765 2.687 20 10 DFCDHL Cc1cccc(CN(CC(=O)[O-])Cc2cc(Cl)ccc2[O-])n1 ZINC000832967416 600821688 /nfs/dbraw/zinc/82/16/88/600821688.db2.gz BWAQUWLKGRSEKD-UHFFFAOYSA-N -2 3 320.776 2.836 20 10 DFCDHL O=C([O-])N1CCc2c1cccc2NC(=O)c1cc([O-])cs1 ZINC000831794192 604022448 /nfs/dbraw/zinc/02/24/48/604022448.db2.gz WYIJOCFQTFPNDX-UHFFFAOYSA-N -2 3 304.327 2.747 20 10 DFCDHL O=C([O-])NC[C@H]1CCCN(Cc2cc(Cl)cc(F)c2[O-])C1 ZINC000834216741 605990658 /nfs/dbraw/zinc/99/06/58/605990658.db2.gz ACKDOJXAVDAJCC-SECBINFHSA-N -2 3 316.760 2.664 20 10 DFCDHL O=C([O-])NC[C@@H]1CCCN(Cc2cc(Cl)cc(F)c2[O-])C1 ZINC000834216744 605990583 /nfs/dbraw/zinc/99/05/83/605990583.db2.gz ACKDOJXAVDAJCC-VIFPVBQESA-N -2 3 316.760 2.664 20 10 DFCDHL CC(=O)c1cc(Cl)cc(CN2CCC[C@@]2(C)C(=O)[O-])c1[O-] ZINC000530207184 301028817 /nfs/dbraw/zinc/02/88/17/301028817.db2.gz POVFNLSFXSMOFZ-HNNXBMFYSA-N -2 3 311.765 2.687 20 10 DFCDHL Cc1cc(Br)c([O-])c(CN2CCC[C@@H]2C(=O)[O-])c1 ZINC000820949322 597713129 /nfs/dbraw/zinc/71/31/29/597713129.db2.gz OVPPNQKTUOZHTB-LLVKDONJSA-N -2 3 314.179 2.512 20 10 DFCDHL CCc1cnc(CN(CC(=O)[O-])Cc2cc(Cl)ccc2[O-])o1 ZINC000830290200 601006140 /nfs/dbraw/zinc/00/61/40/601006140.db2.gz FNDMGOSVYDCKND-UHFFFAOYSA-N -2 3 324.764 2.683 20 10 DFCDHL CC(=O)c1cc(Cl)cc(CN2CCCC[C@H]2C(=O)[O-])c1[O-] ZINC000158411104 518276999 /nfs/dbraw/zinc/27/69/99/518276999.db2.gz OCXQJMJTZTXCEL-ZDUSSCGKSA-N -2 3 311.765 2.687 20 10 DFCDHL CC(=O)c1cc(F)cc(CN2[C@H](C)CC(C(=O)[O-])C[C@H]2C)c1[O-] ZINC000530179961 317773730 /nfs/dbraw/zinc/77/37/30/317773730.db2.gz OZNQCBHKRCLUGT-NXEZZACHSA-N -2 3 323.364 2.808 20 10 DFCDHL O=C([O-])CCCc1csc(NC(=O)c2cc([O-])cs2)n1 ZINC000833229223 601802273 /nfs/dbraw/zinc/80/22/73/601802273.db2.gz HBLKVNZYXXTCMJ-UHFFFAOYSA-N -2 3 312.372 2.570 20 10 DFCDHL CC(=O)c1cc(Cl)cc(CN2CCC[C@H](C(=O)[O-])C2)c1[O-] ZINC000164616107 426115152 /nfs/dbraw/zinc/11/51/52/426115152.db2.gz AHEKVZPYELXBSW-JTQLQIEISA-N -2 3 311.765 2.545 20 10 DFCDHL O=C([O-])NC[C@@H]1CCN(Cc2cc(Cl)cc(Cl)c2[O-])C1 ZINC000834225402 605575830 /nfs/dbraw/zinc/57/58/30/605575830.db2.gz ODPPQOJWYGIVAB-QMMMGPOBSA-N -2 3 319.188 2.789 20 10 DFCDHL O=C([O-])C1CCN(Cc2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000086727724 598118724 /nfs/dbraw/zinc/11/87/24/598118724.db2.gz BMFZJVPNGCNBJP-UHFFFAOYSA-N -2 3 304.173 2.996 20 10 DFCDHL COc1ccc(NC(=O)c2cc([O-])cs2)cc1NC(=O)[O-] ZINC000739925021 602437312 /nfs/dbraw/zinc/43/73/12/602437312.db2.gz YWBYODGTODTGBT-UHFFFAOYSA-N -2 3 308.315 2.805 20 10 DFCDHL CC(C)OCc1cc([N-]S(=O)(=O)c2ccco2)ccc1[O-] ZINC000290547231 426791203 /nfs/dbraw/zinc/79/12/03/426791203.db2.gz PZWUDMVGMBQDSF-UHFFFAOYSA-N -2 3 311.359 2.711 20 10 DFCDHL Cc1cc(Br)c([O-])c(CN2CCC[C@H]2C(=O)[O-])c1 ZINC000820949323 597713673 /nfs/dbraw/zinc/71/36/73/597713673.db2.gz OVPPNQKTUOZHTB-NSHDSACASA-N -2 3 314.179 2.512 20 10 DFCDHL CC(=O)c1cc(Cl)cc(CN2CCCC[C@@H]2C(=O)[O-])c1[O-] ZINC000158410943 518280143 /nfs/dbraw/zinc/28/01/43/518280143.db2.gz OCXQJMJTZTXCEL-CYBMUJFWSA-N -2 3 311.765 2.687 20 10 DFCDHL CN(Cc1ccc(NC(=O)c2cc([O-])cs2)cc1)C(=O)[O-] ZINC000737485314 600331335 /nfs/dbraw/zinc/33/13/35/600331335.db2.gz HVJAVLPFCKEEEF-UHFFFAOYSA-N -2 3 306.343 2.816 20 10 DFCDHL