PC-Compounds ::= { { id { id cid 70191905 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, o, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 18, 54, 18, 21, 61, 20, 23, 55, 6, 7, 27, 28, 8, 29, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 14, 41, 42, 15, 43, 44, 16, 45, 46, 17, 47, 48, 18, 49, 50, 51, 52, 53, 20, 21, 22, 24, 23, 25, 56, 57, 26, 58, 26, 59, 60 }, order { single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 5369, 10, -4 }, { 1403, 10, -3 }, { 79156, 10, -4 }, { 76049, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 83312, 10, -4 }, { 57331, 10, -4 }, { 91972, 10, -4 }, { 48671, 10, -4 }, { 100632, 10, -4 }, { 4001, 10, -3 }, { 109292, 10, -4 }, { 3135, 10, -3 }, { 117953, 10, -4 }, { 2269, 10, -3 }, { 126613, 10, -4 }, { 1403, 10, -3 }, { 66587, 10, -4 }, { 66587, 10, -4 }, { 76049, 10, -4 }, { 57927, 10, -4 }, { 81885, 10, -4 }, { 57927, 10, -4 }, { 49266, 10, -4 }, { 49266, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 95957, 10, -4 }, { 87987, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 96647, 10, -4 }, { 104617, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 113278, 10, -4 }, { 105307, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 113967, 10, -4 }, { 121938, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 129713, 10, -4 }, { 131982, 10, -4 }, { 123513, 10, -4 }, { 0, 10, 0 }, { 77975, 10, -4 }, { 57927, 10, -4 }, { 88085, 10, -4 }, { 57927, 10, -4 }, { 43897, 10, -4 }, { 43897, 10, -4 }, { 85222, 10, -4 } }, y { { 15, 10, -1 }, { 0, 10, 0 }, { 74104, 10, -4 }, { 48504, 10, -4 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 61551, 10, -4 }, { 51551, 10, -4 }, { 64598, 10, -4 }, { 66551, 10, -4 }, { 56551, 10, -4 }, { 46551, 10, -4 }, { 61551, 10, -4 }, { 51551, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 9631, 10, -4 }, { 181, 10, -2 }, { 20369, 10, -4 }, { 119, 10, -2 }, { 42611, 10, -4 }, { 72751, 10, -4 }, { 56551, 10, -4 }, { 40351, 10, -4 }, { 64651, 10, -4 }, { 48451, 10, -4 }, { 75382, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 19, 19, 19, 20, 21, 22, 24, 25 }, aid2 { 20, 23, 20, 21, 22, 24, 23, 25, 26, 26 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 281, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 12 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07A30000000000000000000000000000001600000003000 0000000000005801F000001E00100800000C0CC19E043ECEF2C99200A80334F74C048280203162 2008D9A13F6C980A26F2D2919384700866D019D8D80798C8A08E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1H-indol-3-ol;tetradecanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1H-indol-3-ol;tetradecanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1H-indol-3-ol;tetradecanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1H-indol-3-ol;tetradecanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1H-indol-3-ol;tetradecanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "indoxyl;myristic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H28O2.C8H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14 (15)16;10-8-5-9-7-4-2-1-3-6(7)8/h2-13H2,1H3,(H,15,16);1-5,9-10H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LQYBYMHFWBPZNN-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.26169398" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H35NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCC(=O)O.C1=CC=C2C(=C1)C(=CN2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCC(=O)O.C1=CC=C2C(=C1)C(=CN2)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 733, 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 "361.26169398" } }, count { heavy-atom 26, 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 -1 } } }