PC-Compounds ::= { { id { id cid 5028540 }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32 }, aid2 { 12, 13, 5, 6, 11, 10, 11, 7, 9, 8, 12, 8, 13, 33, 10, 34, 15, 35, 14, 16, 17, 18, 19, 20, 22, 23, 24, 36, 25, 37, 26, 38, 27, 39, 24, 25, 30, 28, 40, 29, 41, 42, 43, 31, 44, 31, 45, 32, 46, 32, 47, 48, 49, 50, 51, 52 }, order { double, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 69192, 10, -4 }, { 69192, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 72764, 10, -4 }, { 786, 10, -2 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 7587, 10, -3 }, { 7587, 10, -3 }, { 85655, 10, -4 }, { 3732, 10, -3 }, { 85655, 10, -4 }, { 88762, 10, -4 }, { 92334, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 105225, 10, -4 }, { 92334, 10, -4 }, { 88762, 10, -4 }, { 98547, 10, -4 }, { 102119, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 102119, 10, -4 }, { 98547, 10, -4 }, { 11501, 10, -3 }, { 2, 10, 0 }, { 105225, 10, -4 }, { 848, 10, -2 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 84621, 10, -4 }, { 90407, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 90407, 10, -4 }, { 84621, 10, -4 }, { 100473, 10, -4 }, { 106259, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 106259, 10, -4 }, { 100473, 10, -4 }, { 113732, 10, -4 }, { 121077, 10, -4 }, { 116289, 10, -4 }, { 14631, 10, -4 }, { 111292, 10, -4 } }, y { { -24996, 10, -4 }, { 24996, 10, -4 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -8047, 10, -4 }, { 8047, 10, -4 }, { 0, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -17552, 10, -4 }, { 17552, 10, -4 }, { -19615, 10, -4 }, { 1, 10, 0 }, { 19615, 10, -4 }, { -2912, 10, -3 }, { -12172, 10, -4 }, { 2, 10, 0 }, { 5, 10, -1 }, { -23739, 10, -4 }, { 12172, 10, -4 }, { 2912, 10, -3 }, { -31182, 10, -4 }, { -14234, 10, -4 }, { 25, 10, -1 }, { 1, 10, 0 }, { 14234, 10, -4 }, { 31182, 10, -4 }, { -25801, 10, -4 }, { 2, 10, 0 }, { 23739, 10, -4 }, { 0, 10, 0 }, { 162, 10, -2 }, { -162, 10, -2 }, { -33735, 10, -4 }, { -6278, 10, -4 }, { 231, 10, -2 }, { -12, 10, -2 }, { 6278, 10, -4 }, { 33735, 10, -4 }, { -37075, 10, -4 }, { -9619, 10, -4 }, { 312, 10, -2 }, { 69, 10, -2 }, { 9619, 10, -4 }, { 37075, 10, -4 }, { -31868, 10, -4 }, { -2708, 10, -3 }, { -19734, 10, -4 }, { 231, 10, -2 }, { 25018, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 4, 4, 5, 5, 6, 7, 9, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 22, 23, 26, 27, 28, 29 }, aid2 { 5, 6, 11, 10, 11, 7, 9, 8, 8, 10, 17, 18, 19, 20, 22, 23, 24, 25, 26, 27, 24, 25, 28, 29, 31, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 658, 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 3 }, { 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 5 }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 C100000000005801F400001E00000000000C0C819E0437D0B70C1800A803A47364008280293702 A009D821B864D88828FAC0DDF1842588688002C8C9E71C8BC0BE40000000000000008000000000 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-benzoyl-3-phenyl-pyrrolo[1,2-c]pyrimidin-7-yl)-(p-tolyl )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 "(5-benzoyl-3-phenyl-7-pyrrolo[1,2-c]pyrimidinyl)-(4-methyl phenyl)methanone" }, { 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-benzoyl-3-phenylpyrrolo[1,2-c]pyrimidin-7-yl)-(4-methyl phenyl)methanone" }, { 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-benzoyl-3-phenylpyrrolo[1,2-c]pyrimidin-7-yl)-(4-methyl phenyl)methanone" }, { 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 "(4-methylphenyl)-[3-phenyl-5-(phenylcarbonyl)pyrrolo[1,2-c ]pyrimidin-7-yl]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 "(5-benzoyl-3-phenyl-pyrrolo[1,2-c]pyrimidin-7-yl)-(p-tolyl )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/C28H20N2O2/c1-19-12-14-22(15-13-19)28(32)26-16-23 (27(31)21-10-6-3-7-11-21)25-17-24(29-18-30(25)26)20-8-4-2-5-9-20/h2-18H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KWFRUABATPZJJB-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 { 69, 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 "416.152477885" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H20N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "416.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C(=O)C2=CC(=C3N2C=NC(=C3)C4=CC=CC=C4)C(=O)C5 =CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C(=O)C2=CC(=C3N2C=NC(=C3)C4=CC=CC=C4)C(=O)C5 =CC=CC=C5" }, { 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 { 514, 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 "416.152477885" } }, count { heavy-atom 32, 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 } } }