PC-Compounds ::= { { id { id cid 25289057 }, 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, 62, 63 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 13, 19, 13, 15, 22, 29, 10, 11, 15, 28, 30, 31, 8, 9, 12, 13, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 14, 40, 41, 16, 17, 18, 20, 42, 21, 43, 23, 24, 25, 44, 45, 22, 46, 22, 47, 26, 48, 27, 49, 50, 51, 52, 28, 53, 28, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, 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, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, 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, 61, 62, 63 }, conformers { { x { { 85, 10, -1 }, { 7, 10, 0 }, { 7866, 10, -3 }, { 25, 10, -1 }, { 7, 10, 0 }, { 35359, 10, -4 }, { 7, 10, 0 }, { 7866, 10, -3 }, { 6134, 10, -3 }, { 7866, 10, -3 }, { 6134, 10, -3 }, { 65, 10, -1 }, { 75, 10, -1 }, { 55, 10, -1 }, { 7, 10, 0 }, { 5, 10, 0 }, { 5, 10, 0 }, { 6134, 10, -3 }, { 9, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 5268, 10, -3 }, { 6134, 10, -3 }, { 1, 10, 1 }, { 44019, 10, -4 }, { 5268, 10, -3 }, { 44019, 10, -4 }, { 2, 10, 0 }, { 35359, 10, -4 }, { 26699, 10, -4 }, { 84766, 10, -4 }, { 80781, 10, -4 }, { 59219, 10, -4 }, { 55234, 10, -4 }, { 80781, 10, -4 }, { 84766, 10, -4 }, { 55234, 10, -4 }, { 59219, 10, -4 }, { 70826, 10, -4 }, { 63923, 10, -4 }, { 531, 10, -2 }, { 531, 10, -2 }, { 91077, 10, -4 }, { 84174, 10, -4 }, { 369, 10, -2 }, { 369, 10, -2 }, { 5268, 10, -3 }, { 66709, 10, -4 }, { 1, 10, 1 }, { 1062, 10, -2 }, { 1, 10, 1 }, { 3865, 10, -3 }, { 5268, 10, -3 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 29159, 10, -4 }, { 35359, 10, -4 }, { 41559, 10, -4 }, { 29799, 10, -4 }, { 21329, 10, -4 }, { 23599, 10, -4 } }, y { { 3, 10, 0 }, { 3866, 10, -3 }, { -1366, 10, -3 }, { 3, 10, 0 }, { 134, 10, -3 }, { -2866, 10, -3 }, { 2134, 10, -3 }, { 1634, 10, -3 }, { 1634, 10, -3 }, { 634, 10, -3 }, { 634, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { -866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { -1366, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { -866, 10, -3 }, { -2366, 10, -3 }, { 3866, 10, -3 }, { -1366, 10, -3 }, { -2866, 10, -3 }, { -2366, 10, -3 }, { 3866, 10, -3 }, { -3866, 10, -3 }, { -2366, 10, -3 }, { 15263, 10, -4 }, { 22166, 10, -4 }, { 22166, 10, -4 }, { 15263, 10, -4 }, { 514, 10, -4 }, { 7416, 10, -4 }, { 7416, 10, -4 }, { 514, 10, -4 }, { 3212, 10, -3 }, { 36106, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { -246, 10, -3 }, { -2676, 10, -3 }, { 3246, 10, -3 }, { 3866, 10, -3 }, { 4486, 10, -3 }, { -1056, 10, -3 }, { -3486, 10, -3 }, { 4176, 10, -3 }, { 4403, 10, -3 }, { 3556, 10, -3 }, { -3866, 10, -3 }, { -4486, 10, -3 }, { -3866, 10, -3 }, { -18291, 10, -4 }, { -2056, 10, -3 }, { -2903, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 16, 17, 18, 18, 20, 21, 23, 24, 26, 27 }, aid2 { 16, 17, 20, 21, 23, 24, 22, 22, 26, 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 { 584, 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 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 '00000371F07B38000000000000000000000000000000000000003C60 80000000000000014000001E00000000000E0CE1980632CE83000400880225D258008208002522 000888010E6CC80C2632C4B59B86312864C611C8E987BCC9E09F28000000000000005000000000 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 "ethyl 1-[4-(dimethylamino)benzoyl]-4-[(4-methoxyphenyl)methyl]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-[[4-(dimethylamino)phenyl]-oxomethyl]-4-[(4-methoxypheny l)methyl]-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-[4-(dimethylamino)benzoyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxyl ate" }, { 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-[4-(dimethylamino)benzoyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxyl ate" }, { 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-[4-(dimethylamino)phenyl]carbonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-c arboxylate" }, { 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-[4-(dimethylamino)benzoyl]-4-p-anisyl-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/C25H32N2O4/c1-5-31-24(29)25(18-19-6-12-22(30-4)13 -7-19)14-16-27(17-15-25)23(28)20-8-10-21(11-9-20)26(2)3/h6-13H,5,14-18H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZMUFZNXKPUNZAS-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "424.23620751" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H32N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "424.5" }, { 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)C(=O)C2=CC=C(C=C2)N(C)C)CC3=CC=C(C=C3)OC" }, { 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)C(=O)C2=CC=C(C=C2)N(C)C)CC3=CC=C(C=C3)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 { 591, 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 "424.23620751" } }, count { heavy-atom 31, 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 } } }