PC-Compound ::= { id { id cid 2506775 }, 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 }, element { cl, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 16, 19, 17, 18, 15, 19, 8, 15, 27, 8, 10, 13, 11, 10, 12, 14, 25, 12, 26, 28, 29, 30, 31, 32, 33, 16, 34, 35, 19, 36, 37, 20, 21, 22, 38, 23, 39, 24, 40, 24, 41, 42 }, order { single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 31951, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 } }, y { { -225, 10, -2 }, { 75, 10, -2 }, { 325, 10, -2 }, { -125, 10, -2 }, { 225, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -225, 10, -2 }, { -425, 10, -2 }, { -375, 10, -2 }, { -275, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { -525, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 375, 10, -2 }, { 525, 10, -2 }, { 475, 10, -2 }, { -406, 10, -2 }, { -406, 10, -2 }, { -94, 10, -2 }, { -27869, 10, -4 }, { -194, 10, -2 }, { -17131, 10, -4 }, { -525, 10, -2 }, { -587, 10, -2 }, { -525, 10, -2 }, { 8326, 10, -4 }, { 1423, 10, -4 }, { 16674, 10, -4 }, { 23577, 10, -4 }, { 263, 10, -2 }, { 506, 10, -2 }, { 344, 10, -2 }, { 587, 10, -2 }, { 506, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 9, 11, 18, 18, 20, 21, 22, 23 }, aid2 { 8, 10, 11, 10, 12, 12, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 425, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07A3800040000000000000000000000000000000000306000 000000000000014000001E02100000000C0EA1982232CE82C00400880225D25802820800212500 088800464E880F2622C5B39FC73828E4D411DAE80790C0400E0800022000020010100004400004 0020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[2-(2-chloro-4,6-dimethyl-anilino)-2-oxo-ethyl] 2-phenoxyacetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-phenoxyacetic acid [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-phenoxyacetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[2-[(2-chloranyl-4,6-dimethyl-phenyl)amino]-2-oxidanylidene- ethyl] 2-phenoxyethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-phenoxyacetic acid [2-(2-chloro-4,6-dimethyl-anilino)-2-keto-ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C18H18ClNO4/c1-12-8-13(2)18(15(19)9-12)20-16(21)10- 24-17(22)11-23-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "RPDGQVJNSAELKV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 347092436, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C18H18ClNO4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 34779282, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC(=C(C(=C1)Cl)NC(=O)COC(=O)COC2=CC=CC=C2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC(=C(C(=C1)Cl)NC(=O)COC(=O)COC2=CC=CC=C2)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 646, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 347092436, 10, -6 } } }, count { heavy-atom 24, 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 3 } }