PC-Compound ::= { id { id cid 49732 }, 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 }, element { o, o, n, n, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 11, 17, 10, 5, 10, 24, 8, 9, 23, 6, 7, 12, 15, 13, 16, 11, 19, 20, 10, 21, 22, 25, 26, 14, 27, 14, 28, 29, 30, 31, 32, 33, 34, 35, 18, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 } }, y { { 3, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { 5, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { -45, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { 35, 10, -1 }, { 45, 10, -1 }, { 20826, 10, -4 }, { 13923, 10, -4 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { 19, 10, -2 }, { -119, 10, -2 }, { 14174, 10, -4 }, { 21077, 10, -4 }, { -431, 10, -2 }, { -431, 10, -2 }, { -512, 10, -2 }, { -19631, 10, -4 }, { -219, 10, -2 }, { -30369, 10, -4 }, { -30369, 10, -4 }, { -219, 10, -2 }, { -19631, 10, -4 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 45, 10, -1 }, { 512, 10, -2 }, { 45, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 12, 13 }, aid2 { 6, 7, 12, 13, 14, 14 } } } } } }, 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 { 236, 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 3 }, { 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 2 }, { 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 '00000371E0733000000000000000000000000000000000000000300000 000000000000010000001E00100000000C08E1980632C082C00400880225525000820000210000 0888808844880A6022C091B1972008609400D8C8071080400E0000020000020000000004000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-(2,6-dimethylphenyl)-2-(2-ethoxyethylamino)acetamide" }, { 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 "N-(2,6-dimethylphenyl)-2-(2-ethoxyethylamino)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-(2,6-dimethylphenyl)-2-(2-ethoxyethylamino)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-(2,6-dimethylphenyl)-2-(2-ethoxyethylamino)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-(2,6-dimethylphenyl)-2-(2-ethoxyethylamino)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C14H22N2O2/c1-4-18-9-8-15-10-13(17)16-14-11(2)6-5-7 -12(14)3/h5-7,15H,4,8-10H2,1-3H3,(H,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "HNCOUYQLLXSCOR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 12, 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 { 250168128, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C14H22N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 25033668, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCOCCNCC(=O)NC1=C(C=CC=C1C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCOCCNCC(=O)NC1=C(C=CC=C1C)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 { 504, 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 { 250168128, 10, -6 } } }, count { heavy-atom 18, 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 } }