PC-Compounds ::= { { id { id cid 23723978 }, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 12, 16, 14, 19, 12, 20, 29, 9, 10, 13, 7, 8, 11, 12, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 14, 38, 39, 15, 40, 41, 42, 43, 17, 18, 21, 44, 45, 20, 46, 22, 47, 24, 25, 23, 48, 49, 50, 23, 51, 52, 26, 53, 27, 54, 28, 55, 28, 56, 57, 58, 59, 60 }, 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, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 { { 85, 10, -1 }, { 5, 10, 0 }, { 7, 10, 0 }, { 35359, 10, -4 }, { 7, 10, 0 }, { 7, 10, 0 }, { 7866, 10, -3 }, { 6134, 10, -3 }, { 7866, 10, -3 }, { 6134, 10, -3 }, { 65, 10, -1 }, { 75, 10, -1 }, { 7, 10, 0 }, { 55, 10, -1 }, { 6134, 10, -3 }, { 9, 10, 0 }, { 5268, 10, -3 }, { 6134, 10, -3 }, { 4, 10, 0 }, { 44019, 10, -4 }, { 1, 10, 1 }, { 5268, 10, -3 }, { 44019, 10, -4 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 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 }, { 7212, 10, -3 }, { 76106, 10, -4 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 91077, 10, -4 }, { 84174, 10, -4 }, { 5268, 10, -3 }, { 66709, 10, -4 }, { 1, 10, 1 }, { 1062, 10, -2 }, { 1, 10, 1 }, { 5268, 10, -3 }, { 3865, 10, -3 }, { 381, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 138, 10, -2 }, { 23599, 10, -4 }, { 21329, 10, -4 }, { 29799, 10, -4 } }, y { { 2067, 10, -3 }, { 2933, 10, -3 }, { 2933, 10, -3 }, { -1799, 10, -3 }, { -799, 10, -3 }, { 1201, 10, -3 }, { 701, 10, -3 }, { 701, 10, -3 }, { -299, 10, -3 }, { -299, 10, -3 }, { 2067, 10, -3 }, { 2067, 10, -3 }, { -1799, 10, -3 }, { 2067, 10, -3 }, { -2299, 10, -3 }, { 2933, 10, -3 }, { -1799, 10, -3 }, { -3299, 10, -3 }, { 2933, 10, -3 }, { -2299, 10, -3 }, { 2933, 10, -3 }, { -3799, 10, -3 }, { -3299, 10, -3 }, { 2067, 10, -3 }, { 3799, 10, -3 }, { 2067, 10, -3 }, { 3799, 10, -3 }, { 2933, 10, -3 }, { -2299, 10, -3 }, { 5933, 10, -4 }, { 12836, 10, -4 }, { 12836, 10, -4 }, { 5933, 10, -4 }, { -8816, 10, -4 }, { -1914, 10, -4 }, { -1914, 10, -4 }, { -8816, 10, -4 }, { 2279, 10, -3 }, { 26776, 10, -4 }, { -23816, 10, -4 }, { -16914, 10, -4 }, { 18549, 10, -4 }, { 14564, 10, -4 }, { 35436, 10, -4 }, { 31451, 10, -4 }, { -1179, 10, -3 }, { -3609, 10, -3 }, { 2313, 10, -3 }, { 2933, 10, -3 }, { 3553, 10, -3 }, { -4419, 10, -3 }, { -3609, 10, -3 }, { 153, 10, -2 }, { 4336, 10, -3 }, { 153, 10, -2 }, { 4336, 10, -3 }, { 2933, 10, -3 }, { -17621, 10, -4 }, { -2609, 10, -3 }, { -2836, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 17, 18, 19, 19, 20, 22, 24, 25, 26, 27 }, aid2 { 17, 18, 20, 22, 24, 25, 23, 23, 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 { 483, 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 10 }, { 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 80000000000000014000001E00000000000E04E19806320E83000400880220D208008208002020 000888010E0C880C263284B11B863828E4C01188A807F6D0120F00000100000000000000020000 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-[(3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)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 "1-[(3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)-4-piperidin ecarboxylic 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-[(3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)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 "ethyl 1-[(3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)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 "ethyl 1-[(3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)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-m-anisyl-4-(2-phenoxyethyl)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/c1-3-28-23(26)24(14-17-29-21-9-5-4-6-10 -21)12-15-25(16-13-24)19-20-8-7-11-22(18-20)27-2/h4-11,18H,3,12-17,19H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AOONEWQXINPGSK-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 { 43, 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=CC(=CC=C2)OC)CCOC3=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=CC(=CC=C2)OC)CCOC3=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 { 48, 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 } } }