PC-Compounds ::= { { id { id cid 60815 }, 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 }, element { o, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 13, 23, 13, 16, 21, 27, 21, 11, 12, 14, 8, 15, 16, 9, 10, 13, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 17, 36, 37, 19, 20, 18, 21, 38, 39, 22, 40, 41, 24, 42, 25, 43, 44, 45, 46, 47, 48, 49, 26, 50, 26, 51, 52, 53, 54, 55 }, order { single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 2766, 10, -3 }, { 33637, 10, -4 }, { 41554, 10, -4 }, { 27397, 10, -4 }, { 44718, 10, -4 }, { 44718, 10, -4 }, { 49718, 10, -4 }, { 44718, 10, -4 }, { 53378, 10, -4 }, { 36058, 10, -4 }, { 53378, 10, -4 }, { 36058, 10, -4 }, { 37057, 10, -4 }, { 44718, 10, -4 }, { 59718, 10, -4 }, { 47981, 10, -4 }, { 36058, 10, -4 }, { 55642, 10, -4 }, { 64718, 10, -4 }, { 64718, 10, -4 }, { 36058, 10, -4 }, { 53905, 10, -4 }, { 2, 10, 0 }, { 74718, 10, -4 }, { 74718, 10, -4 }, { 79718, 10, -4 }, { 27397, 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 }, { 85918, 10, -4 }, { 21197, 10, -4 }, { 27397, 10, -4 }, { 33597, 10, -4 } }, y { { 15616, 10, -4 }, { 28433, 10, -4 }, { 38777, 10, -4 }, { -37392, 10, -4 }, { -37392, 10, -4 }, { -7392, 10, -4 }, { 21268, 10, -4 }, { 12608, 10, -4 }, { 7608, 10, -4 }, { 7608, 10, -4 }, { -2392, 10, -4 }, { -2392, 10, -4 }, { 19036, 10, -4 }, { -17392, 10, -4 }, { 21268, 10, -4 }, { 31116, 10, -4 }, { -22392, 10, -4 }, { 37544, 10, -4 }, { 12608, 10, -4 }, { 29928, 10, -4 }, { -32392, 10, -4 }, { 47392, 10, -4 }, { 22043, 10, -4 }, { 12608, 10, -4 }, { 29928, 10, -4 }, { 21268, 10, -4 }, { -47392, 10, -4 }, { 6531, 10, -4 }, { 13434, 10, -4 }, { 13434, 10, -4 }, { 6531, 10, -4 }, { -8218, 10, -4 }, { -1316, 10, -4 }, { -1316, 10, -4 }, { -8218, 10, -4 }, { -23218, 10, -4 }, { -16316, 10, -4 }, { -16566, 10, -4 }, { -23469, 10, -4 }, { 32175, 10, -4 }, { 39665, 10, -4 }, { 7238, 10, -4 }, { 35298, 10, -4 }, { 48469, 10, -4 }, { 53498, 10, -4 }, { 46316, 10, -4 }, { 26793, 10, -4 }, { 26029, 10, -4 }, { 17294, 10, -4 }, { 7238, 10, -4 }, { 35298, 10, -4 }, { 21268, 10, -4 }, { -47392, 10, -4 }, { -53592, 10, -4 }, { -47392, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 19, 20, 24, 25 }, aid2 { 19, 20, 24, 25, 26, 26 } } } } } }, 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 { 523, 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 6 }, { 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 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 '00000371E07B38000000000000000000000000000000000000003C40 00000000000000010000001E00000000000C88C1900632C883000400880025D258008200002102 000888018864880A203AC0D1B1852008668400D8C8073400000A00000000000000000000000000 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-(3-methoxy-3-oxo-propyl)-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 "1-(3-methoxy-3-oxopropyl)-4-[N-(1-oxopropyl)anilino]-4-pip eridinecarboxylic 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-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)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 "methyl 1-(3-methoxy-3-oxopropyl)-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-(3-methoxy-3-oxidanylidene-propyl)-4-[phenyl(propanoyl)amino]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-(3-keto-3-methoxy-propyl)-4-(N-propionylanilino)isonipec otic 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/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25 )27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZTVQQQVZCWLTDF-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 { 19, 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 "376.19982200" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H28N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "376.4" }, { 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)CCC(=O)OC)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)CCC(=O)OC)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 { 762, 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 "376.19982200" } }, count { heavy-atom 27, 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 } } }