smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)CO[P@@](=O)([O-])O ZINC000085550138 179092944 /nfs/dbraw/zinc/09/29/44/179092944.db2.gz GSXOAOHZAIYLCY-PBXRRBTRSA-N -1 2 260.135 -3.260 40 0 in-vivo,metabolite CAABLM O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)CO[P@](=O)([O-])O ZINC000085550138 179092946 /nfs/dbraw/zinc/09/29/46/179092946.db2.gz GSXOAOHZAIYLCY-PBXRRBTRSA-N -1 2 260.135 -3.260 40 0 in-vivo,metabolite CAABLM O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)CO[P@@](=O)([O-])O ZINC000003869782 372768440 /nfs/dbraw/zinc/76/84/40/372768440.db2.gz GSXOAOHZAIYLCY-JKUQZMGJSA-N -1 2 260.135 -3.260 40 0 in-vitro,metabolite CAABLM O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)CO[P@](=O)([O-])O ZINC000003869782 372768452 /nfs/dbraw/zinc/76/84/52/372768452.db2.gz GSXOAOHZAIYLCY-JKUQZMGJSA-N -1 2 260.135 -3.260 40 0 in-vitro,metabolite CAABLM O=[P@]([O-])(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O ZINC000004095546 372768606 /nfs/dbraw/zinc/76/86/06/372768606.db2.gz NBSCHQHZLSJFNQ-PHYPRBDBSA-N -1 2 260.135 -3.104 40 0 in-vitro CAABLM O=[P@@]([O-])(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O ZINC000004095546 372768611 /nfs/dbraw/zinc/76/86/11/372768611.db2.gz NBSCHQHZLSJFNQ-PHYPRBDBSA-N -1 2 260.135 -3.104 40 0 in-vitro CAABLM [NH3+]CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-] ZINC000100497895 372898990 /nfs/dbraw/zinc/89/89/90/372898990.db2.gz HUBDAQAXLBPWSP-BQBZGAKWSA-N -1 2 269.261 -2.498 40 0 CAABLM [NH3+]C(C(=O)NCCC(=O)[O-])C(=O)NCCC(=O)[O-] ZINC000101175288 372930325 /nfs/dbraw/zinc/93/03/25/372930325.db2.gz GMISHAPSSTYEAN-UHFFFAOYSA-N -1 2 261.234 -2.505 40 0 in-vitro CAABLM O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000004825406 373011913 /nfs/dbraw/zinc/01/19/13/373011913.db2.gz NNJYRENMDXLMEC-SXILTZBTSA-N -1 2 297.260 -4.107 40 0 CAABLM O=[P@]([O-])(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000003869812 373437477 /nfs/dbraw/zinc/43/74/77/373437477.db2.gz GACTWZZMVMUKNG-KVTDHHQDSA-N -1 2 262.151 -3.468 40 0 endogenous,in-man CAABLM O=[P@@]([O-])(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000003869812 373437483 /nfs/dbraw/zinc/43/74/83/373437483.db2.gz GACTWZZMVMUKNG-KVTDHHQDSA-N -1 2 262.151 -3.468 40 0 endogenous,in-man CAABLM O=C([O-])C[NH+](CC(=O)[O-])Cc1cc(=O)[nH]c(=O)[nH]1 ZINC000031759911 304065993 /nfs/dbraw/zinc/06/59/93/304065993.db2.gz RZFIXXHNWVCOFL-UHFFFAOYSA-N -1 2 257.202 -1.553 40 0 CAABLM O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000004825397 372772122 /nfs/dbraw/zinc/77/21/22/372772122.db2.gz NNJYRENMDXLMEC-FNIZFGCXSA-N -1 2 297.260 -4.107 40 0 CAABLM [NH3+]CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-] ZINC000100497892 372898155 /nfs/dbraw/zinc/89/81/55/372898155.db2.gz HUBDAQAXLBPWSP-RQJHMYQMSA-N -1 2 269.261 -2.498 40 0 CAABLM [NH3+]C(C(=O)NCCCC(=O)[O-])C(=O)NCCCC(=O)[O-] ZINC000101175280 372930196 /nfs/dbraw/zinc/93/01/96/372930196.db2.gz OWTGOKVRGJRWCJ-UHFFFAOYSA-N -1 2 289.288 -1.724 40 0 in-vitro CAABLM O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO[P@@](=O)([O-])O ZINC000100030012 373004704 /nfs/dbraw/zinc/00/47/04/373004704.db2.gz GSXOAOHZAIYLCY-KVQBGUIXSA-N -1 2 260.135 -3.260 40 0 in-vitro,metabolite CAABLM O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO[P@](=O)([O-])O ZINC000100030012 373004711 /nfs/dbraw/zinc/00/47/11/373004711.db2.gz GSXOAOHZAIYLCY-KVQBGUIXSA-N -1 2 260.135 -3.260 40 0 in-vitro,metabolite CAABLM NN=c1[nH]c([N-][N+](=O)[O-])[nH+]c2n[n-]c(=N[N+](=O)[O-])n21 ZINC000227149422 303219968 /nfs/dbraw/zinc/21/99/68/303219968.db2.gz AGTSXAWCYROBQC-UHFFFAOYSA-N -1 2 271.157 -3.144 40 0 CAABLM O=[P@]([O-])(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O ZINC000004095545 372768963 /nfs/dbraw/zinc/76/89/63/372768963.db2.gz NBSCHQHZLSJFNQ-FPRJBGLDSA-N -1 2 260.135 -3.104 40 0 in-vivo,metabolite CAABLM O=[P@@]([O-])(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O ZINC000004095545 372768969 /nfs/dbraw/zinc/76/89/69/372768969.db2.gz NBSCHQHZLSJFNQ-FPRJBGLDSA-N -1 2 260.135 -3.104 40 0 in-vivo,metabolite CAABLM O=[P@]([O-])(O)OC[C@H]1S[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000039044667 372821908 /nfs/dbraw/zinc/82/19/08/372821908.db2.gz NEOSARGPNYBRLE-VFUOTHLCSA-N -1 2 276.203 -2.388 40 0 CAABLM O=[P@@]([O-])(O)OC[C@H]1S[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000039044667 372821914 /nfs/dbraw/zinc/82/19/14/372821914.db2.gz NEOSARGPNYBRLE-VFUOTHLCSA-N -1 2 276.203 -2.388 40 0 CAABLM O=[P@]([O-])(O)OC[C@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095864639 372891685 /nfs/dbraw/zinc/89/16/85/372891685.db2.gz NEOSARGPNYBRLE-DVKNGEFBSA-N -1 2 276.203 -2.388 40 0 CAABLM O=[P@@]([O-])(O)OC[C@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095864639 372891699 /nfs/dbraw/zinc/89/16/99/372891699.db2.gz NEOSARGPNYBRLE-DVKNGEFBSA-N -1 2 276.203 -2.388 40 0 CAABLM O=[P@]([O-])(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000012494841 374087948 /nfs/dbraw/zinc/08/79/48/374087948.db2.gz CBIDVWSRUUODHL-BNWJMWRWSA-N -1 2 290.161 -3.742 40 0 endogenous,in-man CAABLM O=[P@@]([O-])(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000012494841 374087956 /nfs/dbraw/zinc/08/79/56/374087956.db2.gz CBIDVWSRUUODHL-BNWJMWRWSA-N -1 2 290.161 -3.742 40 0 endogenous,in-man CAABLM O=[P@]([O-])(O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000002522704 372980051 /nfs/dbraw/zinc/98/00/51/372980051.db2.gz GACTWZZMVMUKNG-BXKVDMCESA-N -1 2 262.151 -3.468 40 0 endogenous,in-man CAABLM O=[P@@]([O-])(O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000002522704 372980059 /nfs/dbraw/zinc/98/00/59/372980059.db2.gz GACTWZZMVMUKNG-BXKVDMCESA-N -1 2 262.151 -3.468 40 0 endogenous,in-man CAABLM O=C([O-])C[NH+](CC(=O)[O-])C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000004825403 373012660 /nfs/dbraw/zinc/01/26/60/373012660.db2.gz NNJYRENMDXLMEC-NAXOPYRSSA-N -1 2 297.260 -4.107 40 0 CAABLM