PC-Compounds ::= { { id { id cid 645877 }, 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 }, element { n, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14 }, aid2 { 4, 6, 8, 6, 11, 16, 8, 9, 12, 8, 12, 7, 9, 15, 10, 17, 18, 19, 13, 20, 21, 22, 14, 23 }, order { single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, triple, 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 }, conformers { { x { { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 61279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 67479, 10, -4 }, { 2866, 10, -3 } }, y { { -156, 10, -2 }, { -6, 10, -2 }, { -306, 10, -2 }, { -12553, 10, -4 }, { -28647, 10, -4 }, { -106, 10, -2 }, { -156, 10, -2 }, { -256, 10, -2 }, { -256, 10, -2 }, { -306, 10, -2 }, { 44, 10, -2 }, { -206, 10, -2 }, { 144, 10, -2 }, { 244, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -25231, 10, -4 }, { -337, 10, -2 }, { -35969, 10, -4 }, { 5477, 10, -4 }, { -1426, 10, -4 }, { -206, 10, -2 }, { 306, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 1, 3, 3, 4, 5, 5, 6, 7 }, aid2 { 4, 6, 8, 8, 9, 12, 8, 12, 7, 9 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 245, 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 4 }, { 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 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 '00000371C07380000000000000000000000000000001600000002C00 0000000000005801E000001C00180000000808C1160437B096C81000E2192663640090842B3182 A01558A038641880280040C9C0048408581802C040200000000000000000000000000000000000 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-methyl-N-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-a mine" }, { 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-methyl-N-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-a mine" }, { 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-methyl-N-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimi din-7-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 "5-methyl-N-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-a mine" }, { 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-methyl-N-prop-2-ynyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-a mine" }, { 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-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-propargyl- 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/C9H9N5/c1-3-4-10-8-5-7(2)13-9-11-6-12-14(8)9/h1,5 -6,10H,4H2,2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HAZOXDXUMHSVOH-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 { 9, 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 "187.08579531" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C9H9N5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "187.20" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC2=NC=NN2C(=C1)NCC#C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC2=NC=NN2C(=C1)NCC#C" }, { 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 { 551, 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 "187.08579531" } }, count { heavy-atom 14, 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 } } }