PC-Compounds ::= { { id { id cid 44129622 }, 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 }, element { o, o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 13, 14, 12, 35, 12, 9, 10, 11, 17, 21, 40, 7, 8, 12, 22, 9, 23, 24, 10, 25, 26, 27, 28, 29, 30, 13, 31, 32, 33, 34, 16, 18, 16, 17, 20, 36, 19, 19, 37, 38, 21, 39, 41 }, order { single, single, 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, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 85991, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 121434, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 121434, 10, -4 }, { 12727, 10, -3 }, { 4269, 10, -3 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 72656, 10, -4 }, { 64685, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 2, 10, 0 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 12336, 10, -3 }, { 12336, 10, -3 }, { 13347, 10, -3 } }, y { { 15, 10, -1 }, { 0, 10, 0 }, { -15, 10, -1 }, { 1, 10, 0 }, { -3047, 10, -4 }, { 0, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 15, 10, -1 }, { -0, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { -0, 10, 0 }, { -0, 10, 0 }, { -5, 10, -1 }, { 13047, 10, -4 }, { 5, 10, -1 }, { -62, 10, -2 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { -5826, 10, -4 }, { 1077, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { -31, 10, -2 }, { 212, 10, -2 }, { -31, 10, -2 }, { -112, 10, -2 }, { 1894, 10, -3 }, { -8941, 10, -4 }, { 5, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 14, 14, 15, 15, 15, 17, 18, 20 }, aid2 { 17, 21, 16, 18, 16, 17, 20, 19, 19, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 355, 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 4 }, { 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 2 }, { 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 5 }, { 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 '00000371E07B30000000000000000000000000000001600000003C40 0000000000005801F000001E00100800000D0CE19E063CCEF3C99600A80334F74C008288203122 2008D9A13E6C980E26F2C4B19B877828E4D011D8E807B4D0B20E00400100000200000080020000 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 "1-[2-(1H-indol-5-yloxy)ethyl]piperidine-4-carboxylic 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 "1-[2-(1H-indol-5-yloxy)ethyl]-4-piperidinecarboxylic 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 "1-[2-(1H-indol-5-yloxy)ethyl]piperidine-4-carboxyli c 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 "1-[2-(1H-indol-5-yloxy)ethyl]piperidine-4-carboxylic 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 "1-[2-(1H-indol-5-yloxy)ethyl]piperidine-4-carboxylic 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 "1-[2-(1H-indol-5-yloxy)ethyl]isonipecotic 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/C16H20N2O3/c19-16(20)12-4-7-18(8-5-12)9-10-21-14- 1-2-15-13(11-14)3-6-17-15/h1-3,6,11-12,17H,4-5,7-10H2,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WEUOMMCSMCVWHD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -2, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "288.14739250" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H20N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "288.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C(=O)O)CCOC2=CC3=C(C=C2)NC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C(=O)O)CCOC2=CC3=C(C=C2)NC=C3" }, { 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 { 656, 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 "288.14739250" } }, count { heavy-atom 21, 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 } } }