PC-Compounds ::= { { id { id cid 1473716 }, 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 { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 15, 34, 15, 6, 9, 10, 6, 13, 8, 8, 9, 11, 15, 22, 12, 14, 16, 17, 13, 23, 18, 24, 25, 26, 19, 27, 20, 28, 29, 30, 31, 21, 32, 21, 33 }, order { single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, double, single, single, 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, 32, 33, 34 }, conformers { { x { { 101279, 10, -4 }, { 51871, 10, -4 }, { 68335, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 71279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 5855, 10, -3 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 2, 10, 0 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 91279, 10, -4 }, { 57369, 10, -4 }, { 23291, 10, -4 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 53797, 10, -4 } }, y { { 5444, 10, -4 }, { -19551, 10, -4 }, { -1417, 10, -3 }, { 10444, 10, -4 }, { -4556, 10, -4 }, { 444, 10, -4 }, { 5444, 10, -4 }, { -2603, 10, -4 }, { 13492, 10, -4 }, { 15444, 10, -4 }, { 5444, 10, -4 }, { 10444, 10, -4 }, { 444, 10, -4 }, { 25444, 10, -4 }, { -12108, 10, -4 }, { -3216, 10, -4 }, { 14105, 10, -4 }, { -4556, 10, -4 }, { -3216, 10, -4 }, { 14105, 10, -4 }, { 5444, 10, -4 }, { 19385, 10, -4 }, { 13544, 10, -4 }, { 25444, 10, -4 }, { 31644, 10, -4 }, { 25444, 10, -4 }, { -8585, 10, -4 }, { 19474, 10, -4 }, { 814, 10, -4 }, { -7656, 10, -4 }, { -9925, 10, -4 }, { -8585, 10, -4 }, { 19474, 10, -4 }, { -25444, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 4, 5, 5, 6, 7, 7, 10, 11, 11, 12, 16, 17, 19, 20 }, aid2 { 6, 9, 10, 6, 13, 8, 8, 9, 12, 16, 17, 13, 19, 20, 21, 21 } } } } } }, 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 { 398, 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 1 }, { 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 '00000371C07B30000400000000000000000000000001600000003C40 0000000000005801F000001E02000800000C0AC19F243FB89F0C1A00A80336F76C008280293507 A009D821386ED8882E7AC1DFD18475886EC003C8D967BCC8E08E84000000000000000800000000 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 "7-(4-chlorophenyl)-2,4-dimethyl-pyrrolo[1,2-a]pyrimidine-8 -carboxylic acid" }, { 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 "7-(4-chlorophenyl)-2,4-dimethyl-8-pyrrolo[1,2-a]pyrimidine carboxylic acid" }, { 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 "7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8- carboxylic acid" }, { 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 "7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8- carboxylic acid" }, { 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 "7-(4-chlorophenyl)-2,4-dimethyl-pyrrolo[1,2-a]pyrimidine-8 -carboxylic acid" }, { 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 "7-(4-chlorophenyl)-2,4-dimethyl-pyrrolo[1,2-a]pyrimidine-8 -carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H13ClN2O2/c1-9-7-10(2)19-8-13(11-3-5-12(17)6-4 -11)14(16(20)21)15(19)18-9/h3-8H,1-2H3,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JBQMLOWLXLEWKA-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 { 43, 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 "300.0665554" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H13ClN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "300.74" }, { 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(=NC2=C(C(=CN12)C3=CC=C(C=C3)Cl)C(=O)O)C" }, { 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(=NC2=C(C(=CN12)C3=CC=C(C=C3)Cl)C(=O)O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 546, 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 "300.0665554" } }, count { heavy-atom 21, 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 } } }