PC-Compounds ::= { { id { id cid 981 }, 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, 43, 44, 45, 46, 47, 48, 49 }, element { p, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 5, 6, 7, 9, 20, 21, 18, 37, 19, 38, 22, 46, 47, 26, 29, 48, 29, 30, 49, 30, 20, 23, 24, 24, 25, 23, 40, 41, 26, 27, 42, 19, 20, 31, 21, 32, 33, 22, 34, 35, 36, 25, 39, 26, 28, 29, 43, 30, 44, 45 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 3, top 19, bottom 20, below 31, parity any, type tetrahedral }, tetrahedral { center 19, above 4, top 18, bottom 21, below 32, parity any, type tetrahedral }, tetrahedral { center 20, above 2, top 14, bottom 18, below 33, parity any, type tetrahedral }, tetrahedral { center 21, above 2, top 19, bottom 22, below 34, parity any, type tetrahedral }, tetrahedral { center 27, above 17, top 28, bottom 29, below 43, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 68909, 10, -4 }, { 50298, 10, -4 }, { 24608, 10, -4 }, { 3133, 10, -3 }, { 63031, 10, -4 }, { 74787, 10, -4 }, { 76999, 10, -4 }, { 63031, 10, -4 }, { 60819, 10, -4 }, { 56707, 10, -4 }, { 40884, 10, -4 }, { 80665, 10, -4 }, { 66652, 10, -4 }, { 42208, 10, -4 }, { 37208, 10, -4 }, { 59809, 10, -4 }, { 49019, 10, -4 }, { 34118, 10, -4 }, { 37208, 10, -4 }, { 42208, 10, -4 }, { 47208, 10, -4 }, { 53086, 10, -4 }, { 50298, 10, -4 }, { 34118, 10, -4 }, { 47208, 10, -4 }, { 53086, 10, -4 }, { 54897, 10, -4 }, { 64842, 10, -4 }, { 50829, 10, -4 }, { 7072, 10, -3 }, { 29734, 10, -4 }, { 40023, 10, -4 }, { 36684, 10, -4 }, { 53332, 10, -4 }, { 47514, 10, -4 }, { 54795, 10, -4 }, { 2, 10, 0 }, { 33852, 10, -4 }, { 28222, 10, -4 }, { 64416, 10, -4 }, { 61098, 10, -4 }, { 42853, 10, -4 }, { 57418, 10, -4 }, { 63133, 10, -4 }, { 70414, 10, -4 }, { 80953, 10, -4 }, { 82663, 10, -4 }, { 54185, 10, -4 }, { 84309, 10, -4 } }, y { { -48014, 10, -4 }, { -23368, 10, -4 }, { -20278, 10, -4 }, { -40969, 10, -4 }, { -39923, 10, -4 }, { -56104, 10, -4 }, { -42136, 10, -4 }, { 14943, 10, -4 }, { -53891, 10, -4 }, { 5044, 10, -3 }, { 43395, 10, -4 }, { 39214, 10, -4 }, { 49394, 10, -4 }, { -749, 10, -3 }, { 7898, 10, -4 }, { -4702, 10, -4 }, { 25124, 10, -4 }, { -23368, 10, -4 }, { -32878, 10, -4 }, { -1749, 10, -3 }, { -32878, 10, -4 }, { -40969, 10, -4 }, { -1612, 10, -4 }, { -1612, 10, -4 }, { 7898, 10, -4 }, { 15989, 10, -4 }, { 33214, 10, -4 }, { 32169, 10, -4 }, { 4235, 10, -3 }, { 40259, 10, -4 }, { -27752, 10, -4 }, { -38403, 10, -4 }, { -14675, 10, -4 }, { -31909, 10, -4 }, { -43687, 10, -4 }, { -46928, 10, -4 }, { -24426, 10, -4 }, { -46633, 10, -4 }, { -3528, 10, -4 }, { -554, 10, -4 }, { -10767, 10, -4 }, { 25772, 10, -4 }, { 2755, 10, -3 }, { 26209, 10, -4 }, { 29451, 10, -4 }, { -55456, 10, -4 }, { -44658, 10, -4 }, { 56104, 10, -4 }, { 4423, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, wavy }, aid1 { 14, 14, 15, 15, 18, 19, 20, 21, 23, 27 }, aid2 { 23, 24, 24, 25, 3, 4, 14, 22, 25, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 718, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E073BC020000000000000000000000000001624000000000 00000000000000018000001E0010082000083CE1960605B817CC1710A84107F17C8080802D1710 A0015081A8544083581A40C8201E40880F1602D30060F330020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[5-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)tetrahy drofuran-2-yl]imidazole-4-carbonyl]amino]butanedioic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[[5-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)-2-oxo lanyl]-4-imidazolyl]-oxomethyl]amino]butanedioic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[5-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan- 2-yl]imidazole-4-carbonyl]amino]butanedioic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[5-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan- 2-yl]imidazole-4-carbonyl]amino]butanedioic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[5-azanyl-1-[3,4-bis(oxidanyl)-5-(phosphonooxymethyl)ox olan-2-yl]imidazol-4-yl]carbonylamino]butanedioic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[5-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)tetrahy drofuran-2-yl]imidazole-4-carbonyl]amino]succinic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18) 19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H 2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NAQGHJTUZRHGAC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "454.07370905" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H19N4O12P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "454.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)NC(CC(=O)O)C( =O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)NC(CC(=O)O)C( =O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 264, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "454.07370905" } }, count { heavy-atom 30, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }