PC-Compounds ::= { { id { id cid 70627863 }, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, element { p, o, o, o, o, o, o, o, o, n, n, n, 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, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 7, value -1 }, { aid 14, value 1 }, { aid 15, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22 }, aid2 { 5, 6, 7, 8, 18, 19, 16, 30, 17, 31, 20, 23, 11, 19, 21, 22, 21, 22, 23, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 17, 18, 24, 19, 25, 20, 26, 27, 28, 29, 32, 23 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 3, top 17, bottom 18, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 19, bottom 16, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 16, bottom 20, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 10, bottom 17, below 27, parity clockwise, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 48909, 10, -4 }, { 30298, 10, -4 }, { 1133, 10, -3 }, { 4608, 10, -4 }, { 43031, 10, -4 }, { 54787, 10, -4 }, { 56999, 10, -4 }, { 40819, 10, -4 }, { 43031, 10, -4 }, { 22208, 10, -4 }, { 30298, 10, -4 }, { 17208, 10, -4 }, { 29019, 10, -4 }, { 82369, 10, -4 }, { 82369, 10, -4 }, { 17208, 10, -4 }, { 14118, 10, -4 }, { 27208, 10, -4 }, { 22208, 10, -4 }, { 33086, 10, -4 }, { 14118, 10, -4 }, { 27208, 10, -4 }, { 33086, 10, -4 }, { 11085, 10, -4 }, { 13148, 10, -4 }, { 33332, 10, -4 }, { 16684, 10, -4 }, { 27514, 10, -4 }, { 34795, 10, -4 }, { 13852, 10, -4 }, { 0, 10, 0 }, { 8222, 10, -4 }, { 32663, 10, -4 }, { 22853, 10, -4 }, { 87738, 10, -4 }, { 76999, 10, -4 }, { 79269, 10, -4 }, { 85469, 10, -4 }, { 87738, 10, -4 }, { 76999, 10, -4 }, { 79269, 10, -4 }, { 85469, 10, -4 } }, y { { 809, 10, -3 }, { 32736, 10, -4 }, { 15135, 10, -4 }, { 35826, 10, -4 }, { 1618, 10, -3 }, { 0, 10, 0 }, { 13968, 10, -4 }, { 2212, 10, -4 }, { 71047, 10, -4 }, { 48614, 10, -4 }, { 54492, 10, -4 }, { 64002, 10, -4 }, { 81228, 10, -4 }, { 58491, 10, -4 }, { 27752, 10, -4 }, { 23225, 10, -4 }, { 32736, 10, -4 }, { 23225, 10, -4 }, { 38614, 10, -4 }, { 15135, 10, -4 }, { 54492, 10, -4 }, { 64002, 10, -4 }, { 72092, 10, -4 }, { 24195, 10, -4 }, { 3886, 10, -3 }, { 24195, 10, -4 }, { 41428, 10, -4 }, { 12417, 10, -4 }, { 9175, 10, -4 }, { 9471, 10, -4 }, { 31677, 10, -4 }, { 52576, 10, -4 }, { 86244, 10, -4 }, { 81876, 10, -4 }, { 61591, 10, -4 }, { 55391, 10, -4 }, { 6386, 10, -3 }, { 53122, 10, -4 }, { 30852, 10, -4 }, { 24652, 10, -4 }, { 33122, 10, -4 }, { 22383, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down }, aid1 { 10, 10, 11, 12, 12, 16, 17, 18, 19 }, aid2 { 11, 21, 22, 21, 22, 3, 4, 20, 10 } } } } } }, 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 { 435, 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 10 }, { 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 '00000371E073BC020000000000000000000000000001624000000000 00000000000000018000001E00180820000814E183060510064817102A400331348010800B1280 A01540008800008358020088201E40000F0802130000F030020000000000000000000000000000 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 "diammonium;[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-y l)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 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 "diammonium;[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-y l)-3,4-dihydroxy-2-oxolanyl]methyl phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diazanium;[(2R,3S,4R,5R)-5-(3- carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diazanium;[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl )-3,4-dihydroxyoxolan-2-yl]methyl phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diazanium;[(2R,3S,4R,5R)-5-(3-aminocarbonyl-1,2,4-triazol- 1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diammonium;[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-y l)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 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/C8H13N4O8P.2H3N/c9-6(15)7-10-2-12(11-7)8-5(14)4(1 3)3(20-8)1-19-21(16,17)18;;/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18);2*1H3/t3- ,4-,5-,8-;;/m1../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DZTHPDFXDOTBTK-DAVOPPATSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.10019858" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H19N6O8P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=NC(=NN1C2C(C(C(O2)COP(=O)([O-])[O-])O)O)C(=O)N.[NH4+].[ NH4+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O )O)C(=O)N.[NH4+].[NH4+]" }, { 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 { 198, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.10019858" } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }