smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N[C@]1(C(=O)[O-])C[C@H](C(=O)[O-])N(Cc2c(Cl)cccc2Cl)C1 ZINC000026154500 202138998 /nfs/dbraw/zinc/13/89/98/202138998.db2.gz XYCDYOGCZKBXGO-ZWNOBZJWSA-N -2 3 333.171 1.434 1 0 EDAFHL Cc1cc2cc(CP(=O)([O-])[O-])c(C[C@H]([NH3+])C(=O)[O-])nc2cc1C ZINC000029393386 202185797 /nfs/dbraw/zinc/18/57/97/202185797.db2.gz QBJXICJQDYUSFC-LBPRGKRZSA-N -2 3 338.300 1.484 1 0 EDAFHL Cc1cc2ncn(Cc3cn(CCCP(=O)([O-])[O-])nn3)c2cc1C ZINC000103279807 219282618 /nfs/dbraw/zinc/28/26/18/219282618.db2.gz UCYAWIMIOLMHGW-UHFFFAOYSA-N -2 3 349.331 1.861 1 0 EDAFHL CCC[C@@H](N[C@@H](C)C(=O)N1[C@@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)[O-] ZINC000108741821 283567158 /nfs/dbraw/zinc/56/71/58/283567158.db2.gz ODAIHABQVKJNIY-PDWCTOEPSA-N -2 3 340.420 1.462 1 0 EDAFHL O=P([O-])([O-])C(Nc1ncc(Cl)cc1Cl)P(=O)([O-])[O-] ZINC000103222326 219271615 /nfs/dbraw/zinc/27/16/15/219271615.db2.gz LIZOVHXIILVVKP-UHFFFAOYSA-N -4 3 336.992 1.439 1 0 EDAFHL N[C@@H](CCC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100386633 574417693 /nfs/dbraw/zinc/41/76/93/574417693.db2.gz SIOOFUCZBZQYKE-NSHDSACASA-N -2 3 333.344 1.304 1 0 endogenous,in-vitro EDAFHL O=CN(O)CC[C@H](c1ccccc1Br)P(=O)([O-])[O-] ZINC000072109070 216010187 /nfs/dbraw/zinc/01/01/87/216010187.db2.gz RCLSPMAONIFPJN-SNVBAGLBSA-N -2 3 338.094 1.906 1 0 EDAFHL O=P([O-])([O-])C(Br)(Cc1cccnc1)P(=O)([O-])[O-] ZINC000028866127 581102210 /nfs/dbraw/zinc/10/22/10/581102210.db2.gz JQDFDVDIMPCOJQ-UHFFFAOYSA-N -4 3 346.010 1.028 1 0 EDAFHL CCC[C@H](N[C@@H](C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)[O-])C(=O)[O-] ZINC000253686254 581093495 /nfs/dbraw/zinc/09/34/95/581093495.db2.gz ODAIHABQVKJNIY-VJTDZRGJSA-N -2 3 340.420 1.462 1 0 EDAFHL O=C([O-])[C@@](Br)(Cc1cnc2ccccn12)P(=O)([O-])[O-] ZINC000072118246 216012675 /nfs/dbraw/zinc/01/26/75/216012675.db2.gz GTBITWXVDWEVJW-SNVBAGLBSA-N -3 3 349.077 1.230 1 0 EDAFHL CCC[C@H](N[C@@H](C)C(=O)N1[C@@H](C(=O)[O-])C[C@H]2CCCC[C@@H]21)C(=O)[O-] ZINC000001842763 581093450 /nfs/dbraw/zinc/09/34/50/581093450.db2.gz ODAIHABQVKJNIY-ZUWCUPBKSA-N -2 3 340.420 1.462 1 0 EDAFHL CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@H]2CCCC[C@@H]21)C(=O)[O-] ZINC000114386442 581093414 /nfs/dbraw/zinc/09/34/14/581093414.db2.gz ODAIHABQVKJNIY-NDKCEZKHSA-N -2 3 340.420 1.462 1 0 EDAFHL COc1c(C/C=C(\C)CCC(=O)[O-])c([O-])c2c(c1C(N)=O)COC2=O ZINC000027412277 202155447 /nfs/dbraw/zinc/15/54/47/202155447.db2.gz BBNVPQWJVLHHKB-FPYGCLRLSA-N -2 3 349.339 1.524 1 0 EDAFHL CC(C)C[C@H](N[C@H]1CCc2ccccc2N(CC(=O)[O-])C1=O)C(=O)[O-] ZINC000029343013 202184970 /nfs/dbraw/zinc/18/49/70/202184970.db2.gz XXQDAAMXJXLXDD-KBPBESRZSA-N -2 3 348.399 1.508 1 0 EDAFHL CC(=O)c1cc(Br)cc(NC(=O)c2nnn[n-]2)c1[O-] ZINC000027631035 202159232 /nfs/dbraw/zinc/15/92/32/202159232.db2.gz YXFDCZUQPYKFEZ-UHFFFAOYSA-N -2 3 326.110 1.123 1 0 EDAFHL CC(=O)c1cc(Br)cc(NC(=O)c2nn[n-]n2)c1[O-] ZINC000027631035 202159235 /nfs/dbraw/zinc/15/92/35/202159235.db2.gz YXFDCZUQPYKFEZ-UHFFFAOYSA-N -2 3 326.110 1.123 1 0 EDAFHL CN(C)C(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)[n-]1 ZINC000013982528 581099894 /nfs/dbraw/zinc/09/98/94/581099894.db2.gz IQEPRBDBRZZHBI-UHFFFAOYSA-N -2 3 348.378 1.341 1 0 EDAFHL N[C@H](CCC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100386629 574417674 /nfs/dbraw/zinc/41/76/74/574417674.db2.gz SIOOFUCZBZQYKE-LLVKDONJSA-N -2 3 333.344 1.304 1 0 endogenous,in-vitro EDAFHL CCC[C@@H](N[C@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)[O-] ZINC000169373071 581093457 /nfs/dbraw/zinc/09/34/57/581093457.db2.gz ODAIHABQVKJNIY-BJJPWKGXSA-N -2 3 340.420 1.462 1 0 EDAFHL CCC[C@@H](N[C@H](C)C(=O)N1[C@@H](C(=O)[O-])C[C@H]2CCCC[C@@H]21)C(=O)[O-] ZINC000027731171 581093467 /nfs/dbraw/zinc/09/34/67/581093467.db2.gz ODAIHABQVKJNIY-XGFWRYKXSA-N -2 3 340.420 1.462 1 0 EDAFHL O=c1oc2cc(Br)cnc2n1CCCP(=O)([O-])[O-] ZINC000072178548 216066243 /nfs/dbraw/zinc/06/62/43/216066243.db2.gz OYHWDKKNRYXAEF-UHFFFAOYSA-N -2 3 337.066 1.320 1 0 EDAFHL CCC[C@H](N[C@H](C)C(=O)N1[C@@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)[O-] ZINC000169373070 581093465 /nfs/dbraw/zinc/09/34/65/581093465.db2.gz ODAIHABQVKJNIY-IKOXMDCHSA-N -2 3 340.420 1.462 1 0 EDAFHL C[C@@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)[C@H]1CCCN1C(=O)[O-] ZINC000005751103 296153179 /nfs/dbraw/zinc/15/31/79/296153179.db2.gz VPHZAKHKNGOIBF-VHDGCEQUSA-N -2 3 348.399 1.762 2 0 EDAFHL CC(C)Cc1c([O-])nc(SCC(=O)NC[C@H]2CCCO2)[n-]c1=O ZINC000005129541 210397279 /nfs/dbraw/zinc/39/72/79/210397279.db2.gz ULFNOUWMADFIFO-SNVBAGLBSA-N -2 3 341.433 1.061 1 0 EDAFHL O=c1[nH]c(=O)n(CCCCCCCCP(=O)([O-])[O-])c2c[nH]cc21 ZINC000066259826 215027661 /nfs/dbraw/zinc/02/76/61/215027661.db2.gz JLLCVMXCBQCMGV-UHFFFAOYSA-N -2 3 343.320 1.949 1 0 EDAFHL NC(=S)Nc1[n-]n2c(nc(=S)[n-]c2=O)c1Cc1cccs1 ZINC000169309427 226240569 /nfs/dbraw/zinc/24/05/69/226240569.db2.gz SDLMCZNPIXWZPF-UHFFFAOYSA-N -2 3 338.443 1.388 1 0 EDAFHL O=CN(O)CC[C@@H](c1ccccc1Br)P(=O)([O-])[O-] ZINC000072109071 216010124 /nfs/dbraw/zinc/01/01/24/216010124.db2.gz RCLSPMAONIFPJN-JTQLQIEISA-N -2 3 338.094 1.906 1 0 EDAFHL Cc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)[N-]2)s1 ZINC000101225885 204002695 /nfs/dbraw/zinc/00/26/95/204002695.db2.gz INYLJXGSWGWXFU-UHFFFAOYSA-N -2 3 337.382 1.609 1 0 EDAFHL CCC[C@@H](N[C@H](C)C(=O)N1[C@@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)[O-] ZINC000103284370 581093400 /nfs/dbraw/zinc/09/34/00/581093400.db2.gz ODAIHABQVKJNIY-XHJNMGKDSA-N -2 3 340.420 1.462 1 0 EDAFHL NC(=S)Nc1[n-]n2c(nc(=S)[n-]c2=O)c1Cc1ccccc1 ZINC000169309405 226240745 /nfs/dbraw/zinc/24/07/45/226240745.db2.gz FMWBOSTUUWCZMD-UHFFFAOYSA-N -2 3 332.414 1.326 1 0 EDAFHL O=c1[nH]c2cn(CCCCCCCCP(=O)([O-])[O-])cc2c(=O)[nH]1 ZINC000066251153 215026743 /nfs/dbraw/zinc/02/67/43/215026743.db2.gz JFOKCZIRDRQUSE-UHFFFAOYSA-N -2 3 343.320 1.536 1 0 EDAFHL