PC-Compounds ::= { { id { id cid 195 }, 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, n, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 5, 6, 7, 8, 20, 21, 18, 38, 19, 39, 22, 46, 47, 30, 48, 30, 31, 49, 31, 20, 23, 24, 24, 25, 23, 28, 26, 27, 41, 26, 28, 19, 20, 32, 21, 33, 34, 22, 35, 36, 37, 25, 40, 26, 29, 30, 42, 43, 31, 44, 45 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 3, top 19, bottom 20, below 32, parity any, type tetrahedral }, tetrahedral { center 19, above 4, top 18, bottom 21, below 33, parity any, type tetrahedral }, tetrahedral { center 20, above 2, top 13, bottom 18, below 34, parity any, type tetrahedral }, tetrahedral { center 21, above 2, top 19, bottom 22, below 35, parity any, type tetrahedral }, tetrahedral { center 27, above 16, top 29, bottom 30, below 42, 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 { { 116102, 10, -4 }, { 90755, 10, -4 }, { 65376, 10, -4 }, { 78194, 10, -4 }, { 108001, 10, -4 }, { 124202, 10, -4 }, { 121966, 10, -4 }, { 110238, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 78133, 10, -4 }, { 78133, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 75376, 10, -4 }, { 81268, 10, -4 }, { 8124, 10, -3 }, { 90773, 10, -4 }, { 98873, 10, -4 }, { 68671, 10, -4 }, { 83969, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 7257, 10, -3 }, { 85659, 10, -4 }, { 85616, 10, -4 }, { 96292, 10, -4 }, { 102349, 10, -4 }, { 9442, 10, -3 }, { 62285, 10, -4 }, { 8235, 10, -3 }, { 90169, 10, -4 }, { 6538, 10, -3 }, { 5135, 10, -3 }, { 45981, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 129862, 10, -4 }, { 119434, 10, -4 }, { 4269, 10, -3 }, { 2, 10, 0 } }, y { { 37446, 10, -4 }, { 19802, 10, -4 }, { 24846, 10, -4 }, { 42424, 10, -4 }, { 31582, 10, -4 }, { 4331, 10, -3 }, { 29346, 10, -4 }, { 45546, 10, -4 }, { -40824, 10, -4 }, { -40824, 10, -4 }, { -20824, 10, -4 }, { -35824, 10, -4 }, { 7223, 10, -4 }, { -8872, 10, -4 }, { 9175, 10, -4 }, { -20824, 10, -4 }, { -5825, 10, -4 }, { 24828, 10, -4 }, { 32908, 10, -4 }, { 16728, 10, -4 }, { 29802, 10, -4 }, { 35666, 10, -4 }, { 4175, 10, -4 }, { -825, 10, -4 }, { -5825, 10, -4 }, { -10824, 10, -4 }, { -25824, 10, -4 }, { 4175, 10, -4 }, { -20824, 10, -4 }, { -35824, 10, -4 }, { -25824, 10, -4 }, { 30357, 10, -4 }, { 37285, 10, -4 }, { 12336, 10, -4 }, { 26977, 10, -4 }, { 408, 10, -2 }, { 3998, 10, -3 }, { 3022, 10, -3 }, { 47024, 10, -4 }, { -825, 10, -4 }, { -23925, 10, -4 }, { -19624, 10, -4 }, { 7275, 10, -4 }, { -16075, 10, -4 }, { -16075, 10, -4 }, { 40778, 10, -4 }, { 23686, 10, -4 }, { -47024, 10, -4 }, { -23925, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy }, aid1 { 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 20, 21, 23, 25, 27 }, aid2 { 23, 24, 24, 25, 23, 28, 26, 28, 3, 4, 13, 22, 25, 26, 29 } } } } } }, 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 { 725, 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 15 }, { 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 7 }, { 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 '00000371E073BC020000000000000000000000000001624000002C00 0000000000005801F800001E0010082000083CE1970605F8BFCC1710A84106F16C8080802D1110 A00150A1A8541083581A40C8601E44080F1002D30020F330020000000000000000000000000000 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-[[9-[3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran -2-yl]purin-6-yl]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-[[9-[3,4-dihydroxy-5-(phosphonooxymethyl)-2-oxolanyl]-6- purinyl]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-[[9-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pur in-6-yl]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-[[9-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pur in-6-yl]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-[[9-[3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl ]purin-6-yl]amino]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-[[9-[3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran -2-yl]purin-6-yl]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/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16- 3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1 -2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OFBHPPMPBOJXRT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -32, 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 "463.07404340" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H18N5O11P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "463.29" }, { 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(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)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(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)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 { 247, 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 "463.07404340" } }, count { heavy-atom 31, 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 } } }