PC-Compounds ::= { { id { id cid 70402898 }, 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 }, element { cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14 }, aid2 { 15, 10, 28, 10, 29, 30, 31, 6, 8, 9, 16, 7, 10, 17, 11, 12, 18, 19, 20, 21, 22, 23, 13, 24, 14, 25, 15, 26, 15, 27 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 10, bottom 7, below 17, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 53429, 10, -4 }, { 62089, 10, -4 }, { 70749, 10, -4 }, { 5369, 10, -4 }, { 44768, 10, -4 }, { 53429, 10, -4 }, { 53429, 10, -4 }, { 44768, 10, -4 }, { 36108, 10, -4 }, { 62089, 10, -4 }, { 44768, 10, -4 }, { 62089, 10, -4 }, { 44768, 10, -4 }, { 62089, 10, -4 }, { 53429, 10, -4 }, { 44768, 10, -4 }, { 53429, 10, -4 }, { 50968, 10, -4 }, { 44768, 10, -4 }, { 38568, 10, -4 }, { 33008, 10, -4 }, { 30739, 10, -4 }, { 39208, 10, -4 }, { 39399, 10, -4 }, { 67458, 10, -4 }, { 39399, 10, -4 }, { 67458, 10, -4 }, { 67458, 10, -4 }, { 10739, 10, -4 }, { 0, 10, 0 }, { 5369, 10, -4 } }, y { { 0, 10, 0 }, { 55, 10, -1 }, { 4, 10, 0 }, { 3215, 10, -3 }, { 45, 10, -1 }, { 4, 10, 0 }, { 3, 10, 0 }, { 55, 10, -1 }, { 4, 10, 0 }, { 45, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 388, 10, -2 }, { 462, 10, -2 }, { 55, 10, -1 }, { 612, 10, -2 }, { 55, 10, -1 }, { 45369, 10, -4 }, { 369, 10, -2 }, { 34631, 10, -4 }, { 281, 10, -2 }, { 281, 10, -2 }, { 119, 10, -2 }, { 119, 10, -2 }, { 581, 10, -2 }, { 3525, 10, -3 }, { 3525, 10, -3 }, { 2595, 10, -3 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 7, 11, 12, 13, 14 }, aid2 { 10, 11, 12, 13, 14, 15, 15 } } } } } }, 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 { 196, 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371E07230000400000000000000000000000000000000003000 00000000000000010000001A02100800000D02809820320880000200880220D208000200002005 0008880100028808203281171080600024C00108880788C8E08E84000000000000000800000000 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 "ammonia;(2R)-2-(4-chlorophenyl)-3-methyl-butanoic 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 "ammonia;(2R)-2-(4-chlorophenyl)-3-methylbutanoic 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 "azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic 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 "azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic 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 "azane;(2R)-2-(4-chlorophenyl)-3-methyl-butanoic 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 "ammonia;(2R)-2-(4-chlorophenyl)-3-methyl-butyric 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/C11H13ClO2.H3N/c1-7(2)10(11(13)14)8-3-5-9(12)6-4- 8;/h3-7,10H,1-2H3,(H,13,14);1H3/t10-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NEVLNCWTZCAVSX-HNCPQSOCSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "229.0869564" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H16ClNO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "229.70" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)O.N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)[C@H](C1=CC=C(C=C1)Cl)C(=O)O.N" }, { 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 { 383, 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 "229.0869564" } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }