PC-Compound ::= { id { id cid 231188 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, o, n, n, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 23, 23, 23 }, aid2 { 14, 42, 22, 51, 21, 22, 9, 12, 13, 15, 21, 47, 8, 9, 24, 25, 10, 11, 26, 27, 28, 31, 32, 33, 29, 30, 34, 14, 35, 36, 37, 38, 39, 40, 41, 17, 18, 19, 20, 22, 19, 43, 20, 44, 45, 46, 23, 48, 49, 50 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 5369, 10, -4 }, { 25375, 10, -4 }, { 51355, 10, -4 }, { 42695, 10, -4 }, { 3135, 10, -3 }, { 34035, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 34035, 10, -4 }, { 34035, 10, -4 }, { 25375, 10, -4 }, { 42695, 10, -4 }, { 25375, 10, -4 }, { 42695, 10, -4 }, { 42695, 10, -4 }, { 34035, 10, -4 }, { 42695, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 57331, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 63531, 10, -4 }, { 57331, 10, -4 }, { 62891, 10, -4 }, { 7136, 10, -3 }, { 69091, 10, -4 }, { 51131, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 2515, 10, -3 }, { 3135, 10, -3 }, { 3755, 10, -3 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 0, 10, 0 }, { 20005, 10, -4 }, { 48064, 10, -4 }, { 20005, 10, -4 }, { 48064, 10, -4 }, { 28665, 10, -4 }, { 48895, 10, -4 }, { 42695, 10, -4 }, { 36495, 10, -4 }, { 25375, 10, -4 } }, y { { 212, 10, -2 }, { 636, 10, -2 }, { 1086, 10, -2 }, { 636, 10, -2 }, { 162, 10, -2 }, { 1086, 10, -2 }, { 162, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 162, 10, -2 }, { 312, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 162, 10, -2 }, { 986, 10, -2 }, { 786, 10, -2 }, { 936, 10, -2 }, { 936, 10, -2 }, { 836, 10, -2 }, { 836, 10, -2 }, { 1136, 10, -2 }, { 686, 10, -2 }, { 1236, 10, -2 }, { 1145, 10, -3 }, { 1145, 10, -3 }, { 15, 10, -1 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { 312, 10, -2 }, { 374, 10, -2 }, { 10831, 10, -4 }, { 131, 10, -2 }, { 21569, 10, -4 }, { 312, 10, -2 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 1145, 10, -3 }, { 1145, 10, -3 }, { 181, 10, -2 }, { 967, 10, -2 }, { 967, 10, -2 }, { 805, 10, -2 }, { 805, 10, -2 }, { 1117, 10, -2 }, { 1236, 10, -2 }, { 1298, 10, -2 }, { 1236, 10, -2 }, { 574, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 16, 17, 18 }, aid2 { 17, 18, 19, 20, 19, 20 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 281, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B3800000000000000000000000000000000000000300000 000000000000010000001E00100800000D08E1980632C883C00200880225D25800820000250200 088801086CC80A3632C0959184710864D401D8D98798D9239E0800000000000000100000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-acetamidobenzoic acid;2-[isopentyl(methyl)amino]ethanol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-acetamidobenzoic acid;2-[methyl(3-methylbutyl)amino]ethanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-acetamidobenzoic acid;2-[methyl(3-methylbutyl)amino]ethanol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-acetamidobenzoic acid;2-[methyl(3-methylbutyl)amino]ethanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-acetamidobenzoic acid;2-[isoamyl(methyl)amino]ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C9H9NO3.C8H19NO/c1-6(11)10-8-4-2-7(3-5-8)9(12)13;1- 8(2)4-5-9(3)6-7-10/h2-5H,1H3,(H,10,11)(H,12,13);8,10H,4-7H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "KDNAOVHHAFOEDJ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 324204907, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C17H28N2O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 32441522, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)CCN(C)CCO.CC(=O)NC1=CC=C(C=C1)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)CCN(C)CCO.CC(=O)NC1=CC=C(C=C1)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 899, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 324204907, 10, -6 } } }, count { heavy-atom 23, 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 2, tautomers 7 } }