PC-Compounds ::= { { id { id cid 192 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { p, p, o, o, o, 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, c, h, h, h, h, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 13, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 34, 36 }, aid2 { 7, 12, 13, 14, 10, 12, 15, 16, 24, 25, 22, 49, 23, 50, 28, 30, 26, 27, 52, 29, 53, 31, 30, 54, 56, 59, 25, 32, 33, 33, 34, 32, 36, 35, 36, 35, 57, 58, 23, 24, 37, 25, 38, 26, 39, 40, 41, 42, 28, 29, 43, 31, 44, 30, 45, 46, 47, 48, 34, 51, 35, 55 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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, single, double, single } }, stereo { tetrahedral { center 22, above 4, top 23, bottom 24, below 37, parity any, type tetrahedral }, tetrahedral { center 23, above 5, top 22, bottom 25, below 38, parity any, type tetrahedral }, tetrahedral { center 24, above 3, top 22, bottom 26, below 39, parity any, type tetrahedral }, tetrahedral { center 25, above 3, top 17, bottom 23, below 40, parity any, type tetrahedral }, tetrahedral { center 27, above 8, top 28, bottom 29, below 43, parity any, type tetrahedral }, tetrahedral { center 28, above 6, top 27, bottom 31, below 44, parity any, type tetrahedral }, tetrahedral { center 29, above 9, top 27, bottom 30, below 45, parity any, type tetrahedral }, tetrahedral { center 30, above 6, top 11, bottom 29, below 46, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 725, 10, -2 }, { 8409, 10, -3 }, { 49696, 10, -4 }, { 75468, 10, -4 }, { 6459, 10, -3 }, { 11328, 10, -3 }, { 70421, 10, -4 }, { 102402, 10, -4 }, { 124158, 10, -4 }, { 936, 10, -2 }, { 130881, 10, -4 }, { 74579, 10, -4 }, { 62718, 10, -4 }, { 82281, 10, -4 }, { 8718, 10, -3 }, { 80999, 10, -4 }, { 43309, 10, -4 }, { 28595, 10, -4 }, { 52437, 10, -4 }, { 42232, 10, -4 }, { 2501, 10, -3 }, { 65522, 10, -4 }, { 60522, 10, -4 }, { 58831, 10, -4 }, { 50741, 10, -4 }, { 6091, 10, -3 }, { 10828, 10, -3 }, { 10519, 10, -3 }, { 11828, 10, -3 }, { 12137, 10, -3 }, { 95679, 10, -4 }, { 44357, 10, -4 }, { 33588, 10, -4 }, { 35215, 10, -4 }, { 34152, 10, -4 }, { 51374, 10, -4 }, { 68899, 10, -4 }, { 66714, 10, -4 }, { 54013, 10, -4 }, { 44953, 10, -4 }, { 54714, 10, -4 }, { 60047, 10, -4 }, { 102156, 10, -4 }, { 10422, 10, -3 }, { 115465, 10, -4 }, { 12234, 10, -3 }, { 89483, 10, -4 }, { 94816, 10, -4 }, { 79112, 10, -4 }, { 70756, 10, -4 }, { 31076, 10, -4 }, { 104924, 10, -4 }, { 130324, 10, -4 }, { 13217, 10, -3 }, { 56384, 10, -4 }, { 60802, 10, -4 }, { 24351, 10, -4 }, { 2, 10, 0 }, { 93244, 10, -4 } }, y { { -12678, 10, -4 }, { -2555, 10, -3 }, { 14043, 10, -4 }, { 16361, 10, -4 }, { 35202, 10, -4 }, { -35633, 10, -4 }, { -2896, 10, -4 }, { -59112, 10, -4 }, { -59112, 10, -4 }, { -2864, 10, -3 }, { -38421, 10, -4 }, { -22459, 10, -4 }, { -14757, 10, -4 }, { -10599, 10, -4 }, { -16039, 10, -4 }, { -3506, 10, -3 }, { 30679, 10, -4 }, { 372, 10, -2 }, { 46456, 10, -4 }, { 60451, 10, -4 }, { 58611, 10, -4 }, { 17407, 10, -4 }, { 26067, 10, -4 }, { 9975, 10, -4 }, { 23988, 10, -4 }, { 194, 10, -4 }, { -51022, 10, -4 }, { -41511, 10, -4 }, { -51022, 10, -4 }, { -41511, 10, -4 }, { -38421, 10, -4 }, { 40565, 10, -4 }, { 28604, 10, -4 }, { 44616, 10, -4 }, { 5456, 10, -3 }, { 564, 10, -2 }, { 22606, 10, -4 }, { 26392, 10, -4 }, { 6073, 10, -4 }, { 21766, 10, -4 }, { -23, 10, -4 }, { -5946, 10, -4 }, { -50052, 10, -4 }, { -35388, 10, -4 }, { -56546, 10, -4 }, { -35388, 10, -4 }, { -38638, 10, -4 }, { -44561, 10, -4 }, { 21377, 10, -4 }, { 3585, 10, -3 }, { 22936, 10, -4 }, { -64776, 10, -4 }, { -58464, 10, -4 }, { -32357, 10, -4 }, { 60053, 10, -4 }, { -20654, 10, -4 }, { 64776, 10, -4 }, { 54958, 10, -4 }, { -1475, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic }, aid1 { 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 24, 25, 27, 28, 29, 30, 32, 34 }, aid2 { 32, 33, 33, 34, 32, 36, 35, 36, 4, 5, 26, 17, 8, 31, 9, 11, 34, 35 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 877, 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 "2021.05.07" }, value ival 18 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E073BC030000000000000000000000000001624480002C00 0000000000005801F800001E0010082000081CF1970705F8BF4C1710A0410661648080802D1110 A001502028541093580240C8401E44080F0002D70020F030020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl ]methoxy-hydroxy-phosphoryl] (3,4,5-trihydroxytetrahydrofuran-2-yl)methyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-h ydroxyphosphoryl] (3,4,5-trihydroxy-2-oxolanyl)methyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-h ydroxyphosphoryl] (3,4,5-trihydroxyoxolan-2-yl)methyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-h ydroxyphosphoryl] (3,4,5-trihydroxyoxolan-2-yl)methyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]metho xy-oxidanyl-phosphoryl] [3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy -hydroxy-phosphoryl] (3,4,5-trihydroxytetrahydrofuran-2-yl)methyl hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14 -10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3- 6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SRNWOUGRCWSEMX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -61, 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 "559.07167442" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H23N5O14P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "559.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C( C(C(O4)O)O)O)O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C( C(C(O4)O)O)O)O)O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 292, 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 "559.07167442" } }, count { heavy-atom 36, atom-chiral 8, atom-chiral-def 0, atom-chiral-undef 8, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }