PC-Compounds ::= { { id { id cid 16189614 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 12, 17, 12, 18, 29, 19, 57, 10, 11, 14, 7, 8, 9, 12, 10, 30, 31, 11, 32, 33, 13, 34, 35, 36, 37, 38, 39, 15, 40, 41, 16, 42, 43, 20, 21, 18, 19, 26, 44, 45, 22, 23, 24, 46, 25, 47, 27, 48, 27, 49, 28, 50, 28, 51, 52, 53, 54, 55, 56, 58, 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, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 7, 10, 0 }, { 55, 10, -1 }, { 55, 10, -1 }, { 3768, 10, -3 }, { 55, 10, -1 }, { 55, 10, -1 }, { 4634, 10, -3 }, { 6366, 10, -3 }, { 5, 10, 0 }, { 4634, 10, -3 }, { 6366, 10, -3 }, { 6, 10, 0 }, { 4, 10, 0 }, { 55, 10, -1 }, { 35, 10, -1 }, { 4634, 10, -3 }, { 75, 10, -1 }, { 4634, 10, -3 }, { 3768, 10, -3 }, { 25, 10, -1 }, { 4, 10, 0 }, { 3768, 10, -3 }, { 29019, 10, -4 }, { 2, 10, 0 }, { 35, 10, -1 }, { 85, 10, -1 }, { 29019, 10, -4 }, { 25, 10, -1 }, { 55, 10, -1 }, { 44219, 10, -4 }, { 40234, 10, -4 }, { 69766, 10, -4 }, { 65781, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 40234, 10, -4 }, { 44219, 10, -4 }, { 65781, 10, -4 }, { 69766, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 5712, 10, -3 }, { 61106, 10, -4 }, { 76077, 10, -4 }, { 69174, 10, -4 }, { 219, 10, -2 }, { 462, 10, -2 }, { 3768, 10, -3 }, { 2365, 10, -3 }, { 138, 10, -2 }, { 381, 10, -2 }, { 85, 10, -1 }, { 912, 10, -2 }, { 85, 10, -1 }, { 2365, 10, -3 }, { 219, 10, -2 }, { 3231, 10, -3 }, { 488, 10, -2 }, { 55, 10, -1 }, { 612, 10, -2 } }, y { { 2134, 10, -3 }, { 3, 10, 0 }, { -3732, 10, -3 }, { -7321, 10, -4 }, { -7321, 10, -4 }, { 1268, 10, -3 }, { 7679, 10, -4 }, { 7679, 10, -4 }, { 2134, 10, -3 }, { -2321, 10, -4 }, { -2321, 10, -4 }, { 2134, 10, -3 }, { 2134, 10, -3 }, { -1732, 10, -3 }, { 3, 10, 0 }, { -2232, 10, -3 }, { 3, 10, 0 }, { -3232, 10, -3 }, { -1732, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { -3732, 10, -3 }, { -2232, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { -3232, 10, -3 }, { 4732, 10, -3 }, { -4732, 10, -3 }, { 13506, 10, -4 }, { 6603, 10, -4 }, { 6603, 10, -4 }, { 13506, 10, -4 }, { 2346, 10, -3 }, { 27446, 10, -4 }, { -1244, 10, -4 }, { -8147, 10, -4 }, { -8147, 10, -4 }, { -1244, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { -23147, 10, -4 }, { -16244, 10, -4 }, { 36106, 10, -4 }, { 3212, 10, -3 }, { 24631, 10, -4 }, { 3866, 10, -3 }, { -4352, 10, -3 }, { -1922, 10, -3 }, { 3866, 10, -3 }, { 5269, 10, -3 }, { 238, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { -3542, 10, -3 }, { 5269, 10, -3 }, { -4221, 10, -4 }, { -4732, 10, -3 }, { -5352, 10, -3 }, { -4732, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 16, 18, 19, 20, 21, 22, 23, 24, 25 }, aid2 { 20, 21, 18, 19, 22, 23, 24, 25, 27, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 497, 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 "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { 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 "2021.10.14" }, value binary '00000371E07A38000000000000000000000000000000000000003C60 80000000000000014000001E00000800000E04E19806320E83000600880220D208008208002020 000888010E0C880C273286B11B86702867C01588B807BCE8FC8F00000008000800000000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 1-[(2-hydroxy-6-methoxy-phenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxyl ate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(2-phenylethyl)-4- piperidinecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxyla te" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxyla te" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 1-[(2-methoxy-6-oxidanyl-phenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxy late" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(2-hydroxy-6-methoxy-benzyl)-4-phenethyl-isonipecotic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H31NO4/c1-3-29-23(27)24(13-12-19-8-5-4-6-9-19) 14-16-25(17-15-24)18-20-21(26)10-7-11-22(20)28-2/h4-11,26H,3,12-18H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ILZJYRDFLDSWFU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.22530847" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H31NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1(CCN(CC1)CC2=C(C=CC=C2OC)O)CCC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1(CCN(CC1)CC2=C(C=CC=C2OC)O)CCC3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 59, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.22530847" } }, count { heavy-atom 29, 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 } } }