PC-Compounds ::= { { id { id cid 5307801 }, 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 }, element { br, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18 }, aid2 { 19, 5, 7, 8, 7, 11, 21, 8, 10, 12, 8, 12, 9, 10, 20, 13, 14, 15, 16, 22, 23, 24, 17, 25, 18, 26, 27, 28, 29, 19, 30, 19, 31 }, order { single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 72764, 10, -4 }, { 72764, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 786, 10, -2 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 886, 10, -2 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 886, 10, -2 }, { 948, 10, -2 }, { 886, 10, -2 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 25, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -25, 10, -1 }, { -6953, 10, -4 }, { -23047, 10, -4 }, { -5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { -15, 10, -1 }, { -25, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { -15, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { -69, 10, -2 }, { 81, 10, -2 }, { -19631, 10, -4 }, { -281, 10, -2 }, { -30369, 10, -4 }, { 231, 10, -2 }, { -12, 10, -2 }, { -212, 10, -2 }, { -15, 10, -1 }, { -88, 10, -2 }, { 312, 10, -2 }, { 69, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 2, 4, 4, 5, 6, 6, 7, 9, 11, 11, 14, 15, 17, 18 }, aid2 { 5, 7, 8, 8, 10, 12, 8, 12, 9, 10, 14, 15, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 307, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C07380000010000000000000000000000001600000003C40 0000000000005801F000001C0058000001A80881170033F096C81000A2012662640092842B2102 A41D98203064B8882862C0D9D184A408789802C8CA371000000000002000000000000000400000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrim idin-7-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrim idin-7-amine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5- a]pyrimidin-7-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrim idin-7-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-bromophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrim idin-7-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-bromophenyl)-(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimi din-7-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H12BrN5/c1-8-7-12(17-11-5-3-10(14)4-6-11)19-13 (15-8)16-9(2)18-19/h3-7,17H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NWZGBKYKGPGJOQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "317.02761" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H12BrN5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "318.17" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=NC(=NN2C(=C1)NC3=CC=C(C=C3)Br)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=NC(=NN2C(=C1)NC3=CC=C(C=C3)Br)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 551, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "317.02761" } }, 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 } } }