PC-Compounds ::= { { id { id cid 62156 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 21, 12, 15, 9, 10, 11, 6, 13, 15, 7, 8, 12, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 14, 38, 39, 18, 19, 17, 40, 41, 16, 20, 42, 43, 24, 25, 22, 44, 23, 45, 46, 47, 48, 49, 50, 51, 26, 52, 26, 53, 27, 54, 28, 55, 56, 29, 57, 29, 58, 59 }, order { 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, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2766, 10, -3 }, { 33637, 10, -4 }, { 41554, 10, -4 }, { 44718, 10, -4 }, { 49718, 10, -4 }, { 44718, 10, -4 }, { 53378, 10, -4 }, { 36058, 10, -4 }, { 53378, 10, -4 }, { 36058, 10, -4 }, { 44718, 10, -4 }, { 37057, 10, -4 }, { 59718, 10, -4 }, { 36058, 10, -4 }, { 47981, 10, -4 }, { 55642, 10, -4 }, { 36058, 10, -4 }, { 64718, 10, -4 }, { 64718, 10, -4 }, { 53905, 10, -4 }, { 2, 10, 0 }, { 74718, 10, -4 }, { 74718, 10, -4 }, { 44718, 10, -4 }, { 27397, 10, -4 }, { 79718, 10, -4 }, { 44718, 10, -4 }, { 27397, 10, -4 }, { 36058, 10, -4 }, { 59484, 10, -4 }, { 55499, 10, -4 }, { 33937, 10, -4 }, { 29952, 10, -4 }, { 55499, 10, -4 }, { 59484, 10, -4 }, { 29952, 10, -4 }, { 33937, 10, -4 }, { 46838, 10, -4 }, { 50824, 10, -4 }, { 33937, 10, -4 }, { 29952, 10, -4 }, { 58742, 10, -4 }, { 61468, 10, -4 }, { 61618, 10, -4 }, { 61618, 10, -4 }, { 60011, 10, -4 }, { 52829, 10, -4 }, { 478, 10, -2 }, { 23985, 10, -4 }, { 1525, 10, -3 }, { 16015, 10, -4 }, { 77818, 10, -4 }, { 77818, 10, -4 }, { 50087, 10, -4 }, { 22028, 10, -4 }, { 85918, 10, -4 }, { 50087, 10, -4 }, { 22028, 10, -4 }, { 36058, 10, -4 } }, y { { 18116, 10, -4 }, { 30933, 10, -4 }, { 41277, 10, -4 }, { -4892, 10, -4 }, { 23768, 10, -4 }, { 15108, 10, -4 }, { 10108, 10, -4 }, { 10108, 10, -4 }, { 108, 10, -4 }, { 108, 10, -4 }, { -14892, 10, -4 }, { 21536, 10, -4 }, { 23768, 10, -4 }, { -19892, 10, -4 }, { 33616, 10, -4 }, { 40044, 10, -4 }, { -29892, 10, -4 }, { 32428, 10, -4 }, { 15108, 10, -4 }, { 49892, 10, -4 }, { 24543, 10, -4 }, { 32428, 10, -4 }, { 15108, 10, -4 }, { -34892, 10, -4 }, { -34892, 10, -4 }, { 23768, 10, -4 }, { -44892, 10, -4 }, { -44892, 10, -4 }, { -49892, 10, -4 }, { 9031, 10, -4 }, { 15934, 10, -4 }, { 15934, 10, -4 }, { 9031, 10, -4 }, { -5718, 10, -4 }, { 1184, 10, -4 }, { 1184, 10, -4 }, { -5718, 10, -4 }, { -20718, 10, -4 }, { -13816, 10, -4 }, { -14066, 10, -4 }, { -20969, 10, -4 }, { 34675, 10, -4 }, { 42165, 10, -4 }, { 37798, 10, -4 }, { 9738, 10, -4 }, { 50969, 10, -4 }, { 55998, 10, -4 }, { 48816, 10, -4 }, { 29293, 10, -4 }, { 28529, 10, -4 }, { 19794, 10, -4 }, { 37798, 10, -4 }, { 9738, 10, -4 }, { -31792, 10, -4 }, { -31792, 10, -4 }, { 23768, 10, -4 }, { -47992, 10, -4 }, { -47992, 10, -4 }, { -56092, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 17, 17, 18, 19, 22, 23, 24, 25, 27, 28 }, aid2 { 18, 19, 24, 25, 22, 23, 26, 26, 27, 28, 29, 29 } } } } } }, 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 { 53, 10, 1 } }, { 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { 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 8 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 80000000000000014000001E00000000000C88C1980632C883000400880225D258008200002102 000888018864880A2032C0D1B1852008648400D8C8073480800E00000000000000000000000000 000000000000000000'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 "methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate" }, { 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 "4-[N-(1-oxopropyl)anilino]-1-(2-phenylethyl)-4-piperidinec arboxylic acid methyl 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 "methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate" }, { 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 "methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate" }, { 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 "methyl 1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate" }, { 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-phenethyl-4-(N-propionylanilino)isonipecotic acid methyl 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/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23( 28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YDSDEBIZUNNPOB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 38, 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 "394.22564282" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H30N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "394.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)OC" }, { 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 { 498, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "394.22564282" } }, 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 } } }