PC-Compounds ::= { { id { id cid 153 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, element { p, o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19 }, aid2 { 5, 6, 7, 8, 14, 15, 12, 26, 13, 27, 16, 32, 33, 15, 17, 18, 18, 19, 17, 30, 31, 13, 14, 20, 15, 21, 16, 22, 23, 24, 25, 19, 28, 29 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 3, top 13, bottom 14, below 20, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 15, below 21, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 16, below 22, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 9, bottom 13, below 23, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { 68909, 10, -4 }, { 50298, 10, -4 }, { 3133, 10, -3 }, { 24608, 10, -4 }, { 63031, 10, -4 }, { 74787, 10, -4 }, { 76999, 10, -4 }, { 60819, 10, -4 }, { 42208, 10, -4 }, { 37208, 10, -4 }, { 59809, 10, -4 }, { 37208, 10, -4 }, { 34118, 10, -4 }, { 47208, 10, -4 }, { 42208, 10, -4 }, { 53086, 10, -4 }, { 50298, 10, -4 }, { 34118, 10, -4 }, { 47208, 10, -4 }, { 31085, 10, -4 }, { 33148, 10, -4 }, { 53332, 10, -4 }, { 36684, 10, -4 }, { 47514, 10, -4 }, { 54795, 10, -4 }, { 33852, 10, -4 }, { 2, 10, 0 }, { 28222, 10, -4 }, { 50852, 10, -4 }, { 64416, 10, -4 }, { 61098, 10, -4 }, { 80953, 10, -4 }, { 82663, 10, -4 } }, y { { -23911, 10, -4 }, { 735, 10, -4 }, { -16866, 10, -4 }, { 3825, 10, -4 }, { -15821, 10, -4 }, { -32001, 10, -4 }, { -18033, 10, -4 }, { -29789, 10, -4 }, { 16613, 10, -4 }, { 32001, 10, -4 }, { 194, 10, -2 }, { -8776, 10, -4 }, { 735, 10, -4 }, { -8776, 10, -4 }, { 6613, 10, -4 }, { -16866, 10, -4 }, { 2249, 10, -3 }, { 2249, 10, -3 }, { 32001, 10, -4 }, { -7806, 10, -4 }, { 6858, 10, -4 }, { -7806, 10, -4 }, { 9427, 10, -4 }, { -19584, 10, -4 }, { -22826, 10, -4 }, { -2253, 10, -3 }, { -324, 10, -4 }, { 20575, 10, -4 }, { 37017, 10, -4 }, { 23549, 10, -4 }, { 13336, 10, -4 }, { -31353, 10, -4 }, { -20555, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic }, aid1 { 9, 9, 10, 10, 12, 13, 14, 15, 17 }, aid2 { 17, 18, 18, 19, 3, 4, 16, 9, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 366, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07338020000000000000000000000000001624000000000 00000000000000018000001E00100820000814E182062DB0174C1710A0401227648000802D1112 A00140001830008358020088001E40000F1002930020F030020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[5-(5-aminoimidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2- yl]methyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[5-(5-amino-1-imidazolyl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[5-(5-aminoimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[5-(5-aminoimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[5-(5-azanylimidazol-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]me thyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[5-(5-aminoimidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2- yl]methyl dihydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2- 17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PDACUKOKVHBVHJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "295.05693679" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H14N3O7P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "295.19" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=C(N(C=N1)C2C(C(C(O2)COP(=O)(O)O)O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=C(N(C=N1)C2C(C(C(O2)COP(=O)(O)O)O)O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 16, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "295.05693679" } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }