PC-Compounds ::= { { id { id cid 69779926 }, 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 }, element { n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 13, 14, 15, 16, 17, 18, 19 }, aid2 { 2, 10, 12, 11, 15, 12, 13, 14, 15, 10, 18, 11, 19, 12, 23, 24, 16, 18, 17, 19, 13, 14, 16, 17, 20, 21, 22, 25, 26 }, order { single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, double, double, 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 }, conformers { { x { { 46783, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 68012, 10, -4 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 76672, 10, -4 }, { 3732, 10, -3 }, { 59352, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 59352, 10, -4 }, { 44053, 10, -4 }, { 2866, 10, -3 }, { 68012, 10, -4 }, { 2, 10, 0 }, { 76672, 10, -4 }, { 37853, 10, -4 }, { 2866, 10, -3 }, { 68012, 10, -4 }, { 65719, 10, -4 }, { 65719, 10, -4 }, { 14631, 10, -4 }, { 82041, 10, -4 } }, y { { -4753, 10, -4 }, { 4753, 10, -4 }, { -20847, 10, -4 }, { 20847, 10, -4 }, { -28, 10, -2 }, { 28, 10, -2 }, { -128, 10, -2 }, { -178, 10, -2 }, { 178, 10, -2 }, { -78, 10, -2 }, { 78, 10, -2 }, { -128, 10, -2 }, { -178, 10, -2 }, { 178, 10, -2 }, { 128, 10, -2 }, { -228, 10, -2 }, { 228, 10, -2 }, { -78, 10, -2 }, { 78, 10, -2 }, { 128, 10, -2 }, { -29, 10, -1 }, { 29, 10, -1 }, { -18169, 10, -4 }, { -7431, 10, -4 }, { -47, 10, -2 }, { 47, 10, -2 } }, 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, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 9, 9, 10, 11, 13, 14 }, aid2 { 10, 12, 11, 15, 12, 13, 14, 15, 10, 18, 11, 19, 16, 18, 17, 19, 13, 14, 16, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 339, 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 1 }, { 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 '000003718073C000000000000000000000000000000162C000002C58 0000000000005801FE00001C00180000000808C117042DF0BE481000A0011667640090842D1112 A01550203874108048804048401404081808024000200000000000000000000000000000000000 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 "9-purin-9-ylpurin-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 "9-(9-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 "9-purin-9-ylpurin-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 "9-purin-9-ylpurin-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 "9-purin-9-ylpurin-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 "(9-purin-9-ylpurin-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/C10H7N9/c11-10-17-7-2-13-4-15-9(7)19(10)18-5-16-6 -1-12-3-14-8(6)18/h1-5H,(H2,11,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RTCRGCFPHPDUCP-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, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "253.08244126" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H7N9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "253.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=C2C(=NC=N1)N(C=N2)N3C4=NC=NC=C4N=C3N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=C2C(=NC=N1)N(C=N2)N3C4=NC=NC=C4N=C3N" }, { 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 { 113, 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 "253.08244126" } }, count { heavy-atom 19, 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 } } }