PC-Compounds ::= { { id { id cid 216456 }, 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, n, n, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 13, 3, 7, 8, 11, 7, 14, 17, 22, 19, 20, 9, 10, 12, 11, 13, 15, 16, 24, 14, 25, 17, 26, 19, 27, 20, 28, 18, 21, 29, 30, 31, 23, 32, 23, 33, 34 }, order { double, single, single, single, double, single, double, single, double, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 43211, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 62781, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 52619, 10, -4 }, { 2, 10, 0 }, { 49889, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 59674, 10, -4 }, { 66353, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 76138, 10, -4 }, { 72566, 10, -4 }, { 79244, 10, -4 }, { 58819, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 64427, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 80279, 10, -4 }, { 74492, 10, -4 }, { 85311, 10, -4 } }, y { { 29404, 10, -4 }, { -591, 10, -4 }, { -3638, 10, -4 }, { 14409, 10, -4 }, { 33529, 10, -4 }, { -35591, 10, -4 }, { 9409, 10, -4 }, { -5591, 10, -4 }, { 12456, 10, -4 }, { -15591, 10, -4 }, { 4409, 10, -4 }, { -591, 10, -4 }, { 21962, 10, -4 }, { 9409, 10, -4 }, { -20591, 10, -4 }, { -20591, 10, -4 }, { 24024, 10, -4 }, { 16581, 10, -4 }, { -30591, 10, -4 }, { -30591, 10, -4 }, { 18643, 10, -4 }, { 35591, 10, -4 }, { 28148, 10, -4 }, { 4409, 10, -4 }, { -3691, 10, -4 }, { 12509, 10, -4 }, { -17491, 10, -4 }, { -17491, 10, -4 }, { 10687, 10, -4 }, { -33691, 10, -4 }, { -33691, 10, -4 }, { 14028, 10, -4 }, { 41484, 10, -4 }, { 29427, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 12, 15, 16, 17, 18, 21, 22 }, aid2 { 3, 7, 8, 11, 7, 14, 17, 22, 19, 20, 9, 12, 11, 15, 16, 14, 19, 20, 18, 21, 23, 23 } } } } } }, 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 { 425, 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 5 }, { 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 0 }, { 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 3 }, { 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 '00000371C07BA0000000000000000000000000000001600000002C58 B000000000005801FE00001E00080000000C0CC19F043DB09E081000AA03B677640092842B3782 A01DD821B864D88828FAC0DDF184A588688802C8C9E71888C00E00000000000000000000000000 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 "2-pyridyl-[7-(4-pyridyl)pyrazolo[1,5-a]pyrimidin-3-yl]meth anone" }, { 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 "2-pyridinyl-(7-pyridin-4-yl-3-pyrazolo[1,5-a]pyrimidinyl)m ethanone" }, { 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 "pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl) methanone" }, { 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 "pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl) methanone" }, { 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 "pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl) methanone" }, { 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 "2-pyridyl-[7-(4-pyridyl)pyrazolo[1,5-a]pyrimidin-3-yl]meth anone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15( 6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OQJFBUOFGHPMSR-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 { 15, 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 "301.09635999" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H11N5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "301.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=NC(=C1)C(=O)C2=C3N=CC=C(N3N=C2)C4=CC=NC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=NC(=C1)C(=O)C2=C3N=CC=C(N3N=C2)C4=CC=NC=C4" }, { 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 { 73, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "301.09635999" } }, 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 } } }