PC-Compounds ::= { { id { id cid 25245584 }, 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 }, element { o, o, o, n, n, n, n, n, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 19 }, aid2 { 12, 13, 11, 29, 14, 31, 10, 24, 25, 26, 13, 15, 16, 16, 17, 15, 19, 18, 19, 18, 33, 34, 11, 12, 20, 13, 21, 14, 22, 23, 27, 28, 17, 30, 18, 32 }, order { 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, double, single } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 12, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 13, bottom 10, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 14, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 5, bottom 11, below 23, 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 }, conformers { { x { { 44026, 10, -4 }, { 67485, 10, -4 }, { 37066, 10, -4 }, { 67523, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 59422, 10, -4 }, { 59405, 10, -4 }, { 49917, 10, -4 }, { 49889, 10, -4 }, { 46844, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 58463, 10, -4 }, { 64934, 10, -4 }, { 43795, 10, -4 }, { 54266, 10, -4 }, { 72545, 10, -4 }, { 63887, 10, -4 }, { 71158, 10, -4 }, { 52985, 10, -4 }, { 47071, 10, -4 }, { 66826, 10, -4 }, { 58819, 10, -4 }, { 3516, 10, -3 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 } }, y { { 1158, 10, -3 }, { 662, 10, -4 }, { 31272, 10, -4 }, { 22418, 10, -4 }, { -6025, 10, -4 }, { -2212, 10, -3 }, { -4072, 10, -4 }, { -19072, 10, -4 }, { -34072, 10, -4 }, { 16554, 10, -4 }, { 6554, 10, -4 }, { 1966, 10, -3 }, { 348, 10, -3 }, { 29176, 10, -4 }, { -9072, 10, -4 }, { -14072, 10, -4 }, { -19072, 10, -4 }, { -24072, 10, -4 }, { -9072, 10, -4 }, { 22679, 10, -4 }, { 9359, 10, -4 }, { 20641, 10, -4 }, { -911, 10, -4 }, { 26053, 10, -4 }, { 2744, 10, -3 }, { 17396, 10, -4 }, { 30029, 10, -4 }, { 35372, 10, -4 }, { -5503, 10, -4 }, { -14072, 10, -4 }, { 37172, 10, -4 }, { -5972, 10, -4 }, { -37172, 10, -4 }, { -37172, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wedge-up, wedge-down, wavy, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 10, 11, 12, 13, 15, 17 }, aid2 { 15, 16, 16, 17, 15, 19, 18, 19, 4, 2, 14, 5, 17, 18 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 334, 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 7 }, { 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 4 }, { 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 2 }, { 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 '00000371C073B0000000000000000000000000000001624000002C00 0000000000005801F800001E0010080000083CE1970605F0BF4C1600A0010661640080802D1110 A00150A028541083580240C8401F44080F1002D30020F030020000000000000000000000000000 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 "[(2S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl) tetrahydrofuran-3-yl]ammonium" }, { 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 "[(2S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl) -3-oxolanyl]ammonium" }, { 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 "[(2S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-( hydroxymethyl)oxolan-3-yl]azanium" }, { 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 "[(2S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl) oxolan-3-yl]azanium" }, { 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 "[(2S,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidany l-oxolan-3-yl]azanium" }, { 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 "[(2S,4R)-5-adenin-9-yl-4-hydroxy-2-methylol-tetrahydrofura n-3-yl]ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H14N6O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8( 12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/p+1/t4-,5?,7-,10?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ILDPUOKUEKVHIL-HOGMLXFGSA-O" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -13, 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 "267.12056336" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H15N6O3+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "267.26" }, { 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)CO)[NH3+])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)C3[C@@H](C([C@H](O3)CO)[NH3+])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 { 147, 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 "267.12056336" } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }