PC-Compounds ::= { { id { id cid 15811859 }, 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, 53, 54, 55 }, 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, c, h, h, 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, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33 }, aid2 { 11, 14, 6, 7, 12, 12, 13, 7, 8, 9, 8, 10, 11, 14, 16, 17, 13, 34, 15, 35, 18, 19, 20, 21, 22, 36, 23, 37, 25, 26, 38, 39, 40, 28, 41, 29, 42, 24, 43, 24, 44, 45, 30, 46, 31, 47, 28, 29, 32, 48, 49, 33, 50, 33, 51, 52, 53, 54, 55 }, order { double, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 53, 54, 55 }, conformers { { x { { 85655, 10, -4 }, { 85655, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 786, 10, -2 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 72764, 10, -4 }, { 886, 10, -2 }, { 54641, 10, -4 }, { 7587, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 7587, 10, -3 }, { 69192, 10, -4 }, { 936, 10, -2 }, { 936, 10, -2 }, { 3732, 10, -3 }, { 69192, 10, -4 }, { 59407, 10, -4 }, { 72298, 10, -4 }, { 1036, 10, -2 }, { 1036, 10, -2 }, { 1086, 10, -2 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 55835, 10, -4 }, { 52728, 10, -4 }, { 6562, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 49156, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 905, 10, -2 }, { 905, 10, -2 }, { 73806, 10, -4 }, { 65051, 10, -4 }, { 64577, 10, -4 }, { 5748, 10, -3 }, { 78365, 10, -4 }, { 1067, 10, -2 }, { 1067, 10, -2 }, { 1148, 10, -2 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 46661, 10, -4 }, { 67546, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 44542, 10, -4 }, { 45016, 10, -4 }, { 53771, 10, -4 }, { 14631, 10, -4 } }, y { { -8452, 10, -4 }, { 30777, 10, -4 }, { 6162, 10, -4 }, { 6162, 10, -4 }, { 11162, 10, -4 }, { 16162, 10, -4 }, { 3115, 10, -4 }, { 1921, 10, -3 }, { 11162, 10, -4 }, { 21162, 10, -4 }, { -639, 10, -3 }, { 1162, 10, -4 }, { 16162, 10, -4 }, { 28715, 10, -4 }, { -13833, 10, -4 }, { 2502, 10, -4 }, { 19822, 10, -4 }, { 21162, 10, -4 }, { 36158, 10, -4 }, { -11771, 10, -4 }, { -23338, 10, -4 }, { 2502, 10, -4 }, { 19822, 10, -4 }, { 11162, 10, -4 }, { 31162, 10, -4 }, { 16162, 10, -4 }, { -28719, 10, -4 }, { -19214, 10, -4 }, { -30782, 10, -4 }, { 36162, 10, -4 }, { 21162, 10, -4 }, { -36162, 10, -4 }, { 31162, 10, -4 }, { 27362, 10, -4 }, { -5038, 10, -4 }, { -2867, 10, -4 }, { 25192, 10, -4 }, { 40298, 10, -4 }, { 40772, 10, -4 }, { 32017, 10, -4 }, { -5878, 10, -4 }, { -24617, 10, -4 }, { -2867, 10, -4 }, { 25192, 10, -4 }, { 11162, 10, -4 }, { 34262, 10, -4 }, { 9962, 10, -4 }, { -17936, 10, -4 }, { -36675, 10, -4 }, { 42362, 10, -4 }, { 18062, 10, -4 }, { -32022, 10, -4 }, { -40777, 10, -4 }, { -40303, 10, -4 }, { 34262, 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, 6, 9, 9, 10, 15, 15, 16, 17, 18, 18, 20, 21, 22, 23, 25, 26, 27, 27, 30, 31 }, aid2 { 6, 7, 12, 12, 13, 7, 8, 8, 10, 16, 17, 13, 20, 21, 22, 23, 25, 26, 28, 29, 24, 24, 30, 31, 28, 29, 33, 33 } } } } } }, 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 { 688, 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 A009D821B864D88828FAC0DDF1842588688002C8C9E71C8BC0BEC0000000000000008000000000 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 "1-[7-(4-methylbenzoyl)-3,6-diphenyl-pyrrolo[1,2-c]pyrimidi n-5-yl]ethanone" }, { 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 "1-[7-[(4-methylphenyl)-oxomethyl]-3,6-diphenyl-5-pyrrolo[1 ,2-c]pyrimidinyl]ethanone" }, { 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 "1-[7-(4-methylbenzoyl)-3,6-diphenylpyrrolo[1,2-c]pyrimidin -5-yl]ethanone" }, { 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 "1-[7-(4-methylbenzoyl)-3,6-diphenylpyrrolo[1,2-c]pyrimidin -5-yl]ethanone" }, { 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 "1-[7-(4-methylphenyl)carbonyl-3,6-diphenyl-pyrrolo[1,2-c]p yrimidin-5-yl]ethanone" }, { 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 "1-(3,6-diphenyl-7-p-toluoyl-pyrrolo[1,2-c]pyrimidin-5-yl)e thanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H22N2O2/c1-19-13-15-23(16-14-19)29(33)28-27(22 -11-7-4-8-12-22)26(20(2)32)25-17-24(30-18-31(25)28)21-9-5-3-6-10-21/h3-18H,1-2 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LGTHSRIZFYJYCK-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 "430.168127949" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H22N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.5" }, { 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=C(C(=C3N2C=NC(=C3)C4=CC=CC=C4)C(=O)C )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=C(C(=C3N2C=NC(=C3)C4=CC=CC=C4)C(=O)C )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 "430.168127949" } }, count { heavy-atom 33, 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 } } }