PC-Compounds ::= { { id { id cid 59707847 }, 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 }, element { n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 18, 18, 18, 19, 19, 19, 20, 21, 22, 23 }, aid2 { 10, 12, 14, 11, 13, 15, 10, 11, 28, 10, 16, 11, 17, 16, 22, 17, 23, 20, 22, 21, 23, 16, 20, 17, 21, 18, 24, 25, 19, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 63568, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 77506, 10, -4 }, { 46783, 10, -4 }, { 88258, 10, -4 }, { 2866, 10, -3 }, { 79598, 10, -4 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 70938, 10, -4 }, { 3732, 10, -3 }, { 53783, 10, -4 }, { 49889, 10, -4 }, { 79598, 10, -4 }, { 3732, 10, -3 }, { 50676, 10, -4 }, { 43211, 10, -4 }, { 70938, 10, -4 }, { 2866, 10, -3 }, { 88258, 10, -4 }, { 2, 10, 0 }, { 53577, 10, -4 }, { 47644, 10, -4 }, { 55359, 10, -4 }, { 53715, 10, -4 }, { 65719, 10, -4 }, { 44783, 10, -4 }, { 4875, 10, -3 }, { 56569, 10, -4 }, { 47826, 10, -4 }, { 3907, 10, -3 }, { 38596, 10, -4 }, { 65568, 10, -4 }, { 2866, 10, -3 }, { 93628, 10, -4 }, { 14631, 10, -4 } }, y { { -10531, 10, -4 }, { 15254, 10, -4 }, { 7207, 10, -4 }, { -2484, 10, -4 }, { -841, 10, -4 }, { -17202, 10, -4 }, { -2793, 10, -4 }, { -32202, 10, -4 }, { 12207, 10, -4 }, { -1454, 10, -4 }, { 7207, 10, -4 }, { -17202, 10, -4 }, { 12207, 10, -4 }, { -12594, 10, -4 }, { 24759, 10, -4 }, { -12202, 10, -4 }, { 2207, 10, -4 }, { -22099, 10, -4 }, { 32202, 10, -4 }, { -27202, 10, -4 }, { 17207, 10, -4 }, { -27202, 10, -4 }, { 2207, 10, -4 }, { -6397, 10, -4 }, { -1172, 10, -3 }, { 21839, 10, -4 }, { 29638, 10, -4 }, { 12576, 10, -4 }, { -20173, 10, -4 }, { -27992, 10, -4 }, { -24025, 10, -4 }, { 36343, 10, -4 }, { 36817, 10, -4 }, { 28062, 10, -4 }, { -30302, 10, -4 }, { 23407, 10, -4 }, { -30302, 10, -4 }, { -893, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 12, 12, 13, 13 }, aid2 { 10, 12, 11, 13, 10, 16, 11, 17, 16, 22, 17, 23, 20, 22, 21, 23, 16, 20, 17, 21 } } } } } }, 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 { 372, 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 1 }, { 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 4 }, { 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 '00000371C073C000000000000000000000000000000162C000002C58 0000000000005801FE00001C00100000000808C117042FF0BFCC1000A0011667640080802D1112 A0015020387410804880404840140408080002C000200000000000000000000000000000000000 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 "7-ethyl-N-(7-ethylpurin-8-yl)purin-8-amine" }, { 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 "7-ethyl-N-(7-ethyl-8-purinyl)-8-purinamine" }, { 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 "7-ethyl-N-(7-ethylpurin-8-yl)purin-8-amine" }, { 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 "7-ethyl-N-(7-ethylpurin-8-yl)purin-8-amine" }, { 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 "7-ethyl-N-(7-ethylpurin-8-yl)purin-8-amine" }, { 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 "bis(7-ethylpurin-8-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H15N9/c1-3-22-9-5-15-7-17-11(9)19-13(22)21-14- 20-12-10(23(14)4-2)6-16-8-18-12/h5-8H,3-4H2,1-2H3,(H,15,16,17,18,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DYDKFRGRQUXNIS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 1, 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 "309.14504152" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H15N9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "309.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=CN=CN=C2N=C1NC3=NC4=NC=NC=C4N3CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=CN=CN=C2N=C1NC3=NC4=NC=NC=C4N3CC" }, { 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 { 992, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "309.14504152" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }