PC-Compound ::= { id { id cid 448769 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 19, 34, 19, 4, 5, 6, 7, 10, 8, 11, 9, 20, 21, 8, 12, 13, 14, 22, 23, 16, 24, 15, 25, 18, 26, 17, 27, 19, 28, 29, 17, 31, 18, 30, 32, 33 }, order { single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 62594, 10, -4 }, { 71254, 10, -4 }, { 45274, 10, -4 }, { 53364, 10, -4 }, { 37183, 10, -4 }, { 45274, 10, -4 }, { 50274, 10, -4 }, { 40274, 10, -4 }, { 53934, 10, -4 }, { 63518, 10, -4 }, { 27029, 10, -4 }, { 57123, 10, -4 }, { 33424, 10, -4 }, { 53934, 10, -4 }, { 2, 10, 0 }, { 70547, 10, -4 }, { 23219, 10, -4 }, { 67328, 10, -4 }, { 62594, 10, -4 }, { 43153, 10, -4 }, { 39168, 10, -4 }, { 56054, 10, -4 }, { 6004, 10, -3 }, { 65365, 10, -4 }, { 25182, 10, -4 }, { 55139, 10, -4 }, { 35408, 10, -4 }, { 51813, 10, -4 }, { 47828, 10, -4 }, { 76607, 10, -4 }, { 1394, 10, -3 }, { 19088, 10, -4 }, { 71459, 10, -4 }, { 67964, 10, -4 } }, y { { 30068, 10, -4 }, { 15068, 10, -4 }, { -9932, 10, -4 }, { -1581, 10, -3 }, { -1581, 10, -3 }, { 68, 10, -4 }, { -2532, 10, -3 }, { -2532, 10, -3 }, { 5068, 10, -4 }, { -13487, 10, -4 }, { -13487, 10, -4 }, { -33168, 10, -4 }, { -33168, 10, -4 }, { 15068, 10, -4 }, { -21174, 10, -4 }, { -21174, 10, -4 }, { -31081, 10, -4 }, { -31081, 10, -4 }, { 20068, 10, -4 }, { 5894, 10, -4 }, { -1009, 10, -4 }, { -758, 10, -4 }, { 6145, 10, -4 }, { -7569, 10, -4 }, { -7569, 10, -4 }, { -39042, 10, -4 }, { -39042, 10, -4 }, { 20894, 10, -4 }, { 13991, 10, -4 }, { -19862, 10, -4 }, { -19862, 10, -4 }, { -35704, 10, -4 }, { -35704, 10, -4 }, { 33168, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 7, 7, 8, 10, 11, 12, 13, 15, 16 }, aid2 { 4, 5, 7, 10, 8, 11, 8, 12, 13, 16, 15, 18, 17, 17, 18 } } } } } }, 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 { 309, 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 2 }, { 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 4 }, { 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 '00000371C07A3000000000000000000000000000000160000000306000 00000000005801FC00001E00000800000C08C19E0430C8F30C1200A80324F24C00828020210220 08D8213864980820F2C09191846008648000C8C8073480C00E8000000000020000000000000004 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 "4-carbazol-9-ylbutanoic acid" }, { 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 "4-(9-carbazolyl)butanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-carbazol-9-ylbutanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-carbazol-9-ylbutanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-carbazol-9-ylbutyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C16H15NO2/c18-16(19)10-5-11-17-14-8-3-1-6-12(14)13- 7-2-4-9-15(13)17/h1-4,6-9H,5,10-11H2,(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "HQAKVYGASUTQHH-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 { 31, 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 { 253110279, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C16H15NO2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 2532958, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C2C(=C1)C3=CC=CC=C3N2CCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C2C(=C1)C3=CC=CC=C3N2CCCC(=O)O" }, { 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 { 422, 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 { 253110279, 10, -6 } } }, count { heavy-atom 19, 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 1 } }