PC-Compounds ::= { { id { id cid 925 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, c, c, c, c, c, c, 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, h, h, h, h }, charge { { aid 14, value -1 }, { aid 18, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 12, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 39, 39, 40, 40, 42, 43 }, aid2 { 9, 11, 12, 13, 10, 11, 14, 15, 26, 27, 30, 31, 24, 57, 25, 58, 28, 59, 29, 60, 32, 33, 67, 44, 27, 34, 35, 31, 36, 37, 35, 38, 34, 43, 41, 43, 41, 68, 69, 44, 70, 71, 25, 26, 45, 27, 46, 32, 47, 48, 29, 30, 49, 31, 50, 33, 51, 52, 53, 54, 55, 56, 38, 61, 39, 62, 40, 63, 41, 42, 44, 42, 64, 65, 66 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, single, single, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 24, above 5, top 25, bottom 26, below 45, parity any, type tetrahedral }, tetrahedral { center 25, above 6, top 24, bottom 27, below 46, parity any, type tetrahedral }, tetrahedral { center 26, above 3, top 24, bottom 32, below 47, parity any, type tetrahedral }, tetrahedral { center 27, above 3, top 17, bottom 25, below 48, parity any, type tetrahedral }, tetrahedral { center 28, above 7, top 29, bottom 30, below 49, parity any, type tetrahedral }, tetrahedral { center 29, above 8, top 28, bottom 31, below 50, parity any, type tetrahedral }, tetrahedral { center 30, above 4, top 28, bottom 33, below 51, parity any, type tetrahedral }, tetrahedral { center 31, above 4, top 18, bottom 29, below 52, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 84752, 10, -4 }, { 10198, 10, -3 }, { 59405, 10, -4 }, { 1304, 10, -2 }, { 46844, 10, -4 }, { 34026, 10, -4 }, { 138069, 10, -4 }, { 154211, 10, -4 }, { 76651, 10, -4 }, { 111109, 10, -4 }, { 92852, 10, -4 }, { 90615, 10, -4 }, { 78888, 10, -4 }, { 106063, 10, -4 }, { 97897, 10, -4 }, { 130283, 10, -4 }, { 46783, 10, -4 }, { 145328, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 145268, 10, -4 }, { 49917, 10, -4 }, { 44026, 10, -4 }, { 59422, 10, -4 }, { 49889, 10, -4 }, { 137006, 10, -4 }, { 144426, 10, -4 }, { 128337, 10, -4 }, { 140343, 10, -4 }, { 67523, 10, -4 }, { 119209, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 140313, 10, -4 }, { 155328, 10, -4 }, { 3732, 10, -3 }, { 145298, 10, -4 }, { 160313, 10, -4 }, { 2866, 10, -3 }, { 155298, 10, -4 }, { 2, 10, 0 }, { 140283, 10, -4 }, { 54309, 10, -4 }, { 4122, 10, -3 }, { 64942, 10, -4 }, { 54266, 10, -4 }, { 131812, 10, -4 }, { 146041, 10, -4 }, { 123512, 10, -4 }, { 146535, 10, -4 }, { 70999, 10, -4 }, { 6307, 10, -3 }, { 122685, 10, -4 }, { 114757, 10, -4 }, { 51, 10, -1 }, { 30935, 10, -4 }, { 143737, 10, -4 }, { 156137, 10, -4 }, { 58819, 10, -4 }, { 134113, 10, -4 }, { 158437, 10, -4 }, { 166513, 10, -4 }, { 158389, 10, -4 }, { 14631, 10, -4 }, { 88084, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 142159, 10, -4 }, { 151468, 10, -4 } }, y { { 22226, 10, -4 }, { 24007, 10, -4 }, { 4582, 10, -4 }, { 11919, 10, -4 }, { 27204, 10, -4 }, { 9626, 10, -4 }, { 36633, 10, -4 }, { 22047, 10, -4 }, { 16362, 10, -4 }, { 19924, 10, -4 }, { 2809, 10, -3 }, { 14126, 10, -4 }, { 30326, 10, -4 }, { 33135, 10, -4 }, { 14878, 10, -4 }, { -23767, 10, -4 }, { -7997, 10, -4 }, { 2188, 10, -4 }, { -24092, 10, -4 }, { -6045, 10, -4 }, { -21045, 10, -4 }, { -36045, 10, -4 }, { -32453, 10, -4 }, { 17688, 10, -4 }, { 9608, 10, -4 }, { 14582, 10, -4 }, { 1508, 10, -4 }, { 26689, 10, -4 }, { 19985, 10, -4 }, { 21704, 10, -4 }, { 10857, 10, -4 }, { 20445, 10, -4 }, { 25787, 10, -4 }, { -11045, 10, -4 }, { -16045, 10, -4 }, { -6464, 10, -4 }, { 2171, 10, -4 }, { -21045, 10, -4 }, { -15133, 10, -4 }, { -6498, 10, -4 }, { -26045, 10, -4 }, { -1515, 10, -3 }, { -11045, 10, -4 }, { -23784, 10, -4 }, { 22065, 10, -4 }, { 15137, 10, -4 }, { 11757, 10, -4 }, { -2884, 10, -4 }, { 30075, 10, -4 }, { 25971, 10, -4 }, { 17811, 10, -4 }, { 11171, 10, -4 }, { 2558, 10, -3 }, { 2476, 10, -3 }, { 30922, 10, -4 }, { 30102, 10, -4 }, { 31804, 10, -4 }, { 15, 10, -1 }, { 39145, 10, -4 }, { 2794, 10, -3 }, { -16045, 10, -4 }, { -6453, 10, -4 }, { 7535, 10, -4 }, { -6509, 10, -4 }, { -20525, 10, -4 }, { -7945, 10, -4 }, { 8466, 10, -4 }, { -39145, 10, -4 }, { -39145, 10, -4 }, { -37817, 10, -4 }, { -32464, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 24, 25, 26, 27, 28, 29, 30, 31, 34, 36, 37, 38, 39, 40 }, aid2 { 34, 35, 36, 37, 35, 38, 34, 43, 41, 43, 5, 6, 32, 17, 7, 8, 33, 18, 38, 39, 40, 41, 42, 42 } } } } } }, 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 { 112, 10, 1 } }, { 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 7 }, { 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 11 }, { 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 '00000371E07BBC030000000000000000000000000001624480002C58 0000000000005801FE00001E00100820000C1CE19F063DF0BF4C1710A8433777748082802D3512 A009D8213874D88B78FAC0DDD19E65886F8002DBC9E6F831020C00000000000000000000000000 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] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 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] [5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methyl 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] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)ox olan-2-yl]methyl [[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phospho ryl] 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] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 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/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12) 21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10 )27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,2 4,25,33,34,35,36,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BAWFJGJZGIEFAR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "663.10912256" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H27N7O14P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "663.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C( C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=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=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C( C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=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 { 321, 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 "663.10912256" } }, count { heavy-atom 44, 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 } } }