PC-Compounds ::= { { id { id cid 70288560 }, 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 }, element { cl, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14 }, aid2 { 11, 8, 22, 8, 5, 6, 7, 15, 6, 8, 16, 17, 18, 9, 10, 11, 19, 12, 20, 13, 13, 21, 14, 23, 24, 25 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 15, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 6, below 16, 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 }, conformers { { x { { 2, 10, 0 }, { 50981, 10, -4 }, { 59641, 10, -4 }, { 3732, 10, -3 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 3732, 10, -3 }, { 50981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 43309, 10, -4 }, { 40716, 10, -4 }, { 31244, 10, -4 }, { 26494, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5635, 10, -3 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 } }, y { { -2338, 10, -3 }, { 3028, 10, -3 }, { 1528, 10, -3 }, { 662, 10, -3 }, { 1528, 10, -3 }, { 1528, 10, -3 }, { -338, 10, -3 }, { 2028, 10, -3 }, { -838, 10, -3 }, { -838, 10, -3 }, { -1838, 10, -3 }, { -1838, 10, -3 }, { -2338, 10, -3 }, { -3338, 10, -3 }, { 5015, 10, -4 }, { 21269, 10, -4 }, { 21386, 10, -4 }, { 1316, 10, -3 }, { -528, 10, -3 }, { -528, 10, -3 }, { -2148, 10, -3 }, { 3338, 10, -3 }, { -3338, 10, -3 }, { -3958, 10, -3 }, { -3338, 10, -3 } }, style { annotation { wavy, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 5, 7, 7, 9, 10, 11, 12 }, aid2 { 7, 8, 9, 10, 11, 12, 13, 13 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 241, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07030000400000000000000000018000000000000003000 00000000000000010000001A02000800000D02809820320880000200880220D208000200002005 0008880100028808203281131080600024800008880788C8F08EC0000020000100008000004000 020000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1S)-2-(3-chloro-4-methyl-phenyl)cyclopropanecarboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1S)-2-(3-chloro-4-methylphenyl)-1-cyclopropanecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1S)-2-(3-chloro-4-methylphenyl)cyclopropane-1-carb oxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1S)-2-(3-chloro-4-methylphenyl)cyclopropane-1-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1S)-2-(3-chloranyl-4-methyl-phenyl)cyclopropane-1-carboxy lic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1S)-2-(3-chloro-4-methyl-phenyl)cyclopropanecarboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H11ClO2/c1-6-2-3-7(4-10(6)12)8-5-9(8)11(13)14/ h2-4,8-9H,5H2,1H3,(H,13,14)/t8?,9-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "TXEJAIDZLJVGOF-GKAPJAKFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 26, 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 "210.0447573" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H11ClO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "210.65" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=C(C=C1)C2CC2C(=O)O)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=C(C=C1)C2C[C@@H]2C(=O)O)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 373, 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 "210.0447573" } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }