PC-Compounds ::= { { id { id cid 10014338 }, 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 }, element { o, n, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 9, 4, 5, 10, 10, 11, 6, 8, 7, 9, 7, 19, 20, 11, 21, 12, 22, 13, 14, 15, 23, 24, 25, 16, 26, 17, 27, 18, 28, 18, 29, 30 }, order { double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 51871, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 5855, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 68335, 10, -4 }, { 2, 10, 0 }, { 71441, 10, -4 }, { 75013, 10, -4 }, { 81226, 10, -4 }, { 84798, 10, -4 }, { 87905, 10, -4 }, { 57369, 10, -4 }, { 67479, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 67301, 10, -4 }, { 73087, 10, -4 }, { 83152, 10, -4 }, { 88939, 10, -4 }, { 93972, 10, -4 } }, y { { -14404, 10, -4 }, { 5591, 10, -4 }, { 5591, 10, -4 }, { 15591, 10, -4 }, { 2544, 10, -4 }, { 18638, 10, -4 }, { 10591, 10, -4 }, { 20591, 10, -4 }, { -6961, 10, -4 }, { 591, 10, -4 }, { 15591, 10, -4 }, { -9024, 10, -4 }, { 20591, 10, -4 }, { -18529, 10, -4 }, { -1581, 10, -4 }, { -20591, 10, -4 }, { -3643, 10, -4 }, { -13148, 10, -4 }, { 24532, 10, -4 }, { 10591, 10, -4 }, { 26791, 10, -4 }, { -5609, 10, -4 }, { 2596, 10, -3 }, { 23691, 10, -4 }, { 15222, 10, -4 }, { -23144, 10, -4 }, { 4313, 10, -4 }, { -26484, 10, -4 }, { 972, 10, -4 }, { -14427, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 2, 3, 3, 4, 4, 5, 6, 8, 12, 12, 14, 15, 16, 17 }, aid2 { 4, 5, 10, 10, 11, 6, 8, 7, 7, 11, 14, 15, 16, 17, 18, 18 } } } } } }, 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 { 312, 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 2 }, { 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 0 }, { 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 '00000371C07320000000000000000000000000000001600000003C40 0000000000005801F000001E00000000000C0C819E0437D0B70C1800A803A47364008280293702 A009D821B864D88828F2C0DDF1842508688002C8C9A71889C09E00000000000000000000000000 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 "(3-methylpyrrolo[1,2-c]pyrimidin-7-yl)-phenyl-methanone" }, { 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 "(3-methyl-7-pyrrolo[1,2-c]pyrimidinyl)-phenylmethanone" }, { 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 "(3-methylpyrrolo[1,2-c]pyrimidin-7-yl)-phenylmethanone" }, { 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 "(3-methylpyrrolo[1,2-c]pyrimidin-7-yl)-phenylmethanone" }, { 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 "(3-methylpyrrolo[1,2-c]pyrimidin-7-yl)-phenyl-methanone" }, { 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 "(3-methylpyrrolo[1,2-c]pyrimidin-7-yl)-phenyl-methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H12N2O/c1-11-9-13-7-8-14(17(13)10-16-11)15(18) 12-5-3-2-4-6-12/h2-10H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KNXZKRWFSXBKHF-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 { 39, 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 "236.094963011" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H12N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "236.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=CC=C(N2C=N1)C(=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=CC=C(N2C=N1)C(=O)C3=CC=CC=C3" }, { 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 { 344, 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 "236.094963011" } }, count { heavy-atom 18, 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 } } }