PC-Compounds ::= { { id { id cid 16195982 }, 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 }, element { o, 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, 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, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25 }, aid2 { 15, 23, 24, 25, 53, 26, 54, 25, 26, 9, 10, 14, 17, 18, 20, 11, 27, 28, 12, 29, 30, 13, 31, 32, 13, 33, 34, 35, 36, 15, 37, 38, 16, 17, 19, 21, 19, 22, 39, 23, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 26 }, order { double, single, single, single, single, 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, double, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 71556, 10, -4 }, { 67528, 10, -4 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 88877, 10, -4 }, { 75217, 10, -4 }, { 80217, 10, -4 }, { 97537, 10, -4 }, { 80217, 10, -4 }, { 97537, 10, -4 }, { 88877, 10, -4 }, { 88877, 10, -4 }, { 80217, 10, -4 }, { 80217, 10, -4 }, { 72127, 10, -4 }, { 85217, 10, -4 }, { 88307, 10, -4 }, { 69339, 10, -4 }, { 62616, 10, -4 }, { 91095, 10, -4 }, { 73406, 10, -4 }, { 71596, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 74111, 10, -4 }, { 78096, 10, -4 }, { 99658, 10, -4 }, { 103643, 10, -4 }, { 78096, 10, -4 }, { 74111, 10, -4 }, { 103643, 10, -4 }, { 99658, 10, -4 }, { 92862, 10, -4 }, { 84892, 10, -4 }, { 90998, 10, -4 }, { 94983, 10, -4 }, { 94203, 10, -4 }, { 65032, 10, -4 }, { 64199, 10, -4 }, { 64532, 10, -4 }, { 5672, 10, -3 }, { 607, 10, -2 }, { 86079, 10, -4 }, { 94739, 10, -4 }, { 9611, 10, -3 }, { 77713, 10, -4 }, { 78546, 10, -4 }, { 65932, 10, -4 }, { 74118, 10, -4 }, { 7726, 10, -3 }, { 0, 10, 0 }, { 3672, 10, -3 } }, y { { 70504, 10, -4 }, { 14799, 10, -4 }, { 55127, 10, -4 }, { 50127, 10, -4 }, { 40127, 10, -4 }, { 65127, 10, -4 }, { 80504, 10, -4 }, { 40115, 10, -4 }, { 85504, 10, -4 }, { 85504, 10, -4 }, { 95504, 10, -4 }, { 95504, 10, -4 }, { 100504, 10, -4 }, { 70504, 10, -4 }, { 65504, 10, -4 }, { 55504, 10, -4 }, { 49626, 10, -4 }, { 40115, 10, -4 }, { 49626, 10, -4 }, { 32025, 10, -4 }, { 52716, 10, -4 }, { 32025, 10, -4 }, { 2289, 10, -3 }, { 5664, 10, -4 }, { 50127, 10, -4 }, { 55127, 10, -4 }, { 8658, 10, -3 }, { 79678, 10, -4 }, { 79678, 10, -4 }, { 8658, 10, -3 }, { 10133, 10, -3 }, { 94427, 10, -4 }, { 94427, 10, -4 }, { 10133, 10, -3 }, { 105253, 10, -4 }, { 105253, 10, -4 }, { 64678, 10, -4 }, { 7158, 10, -3 }, { 51542, 10, -4 }, { 36485, 10, -4 }, { 28558, 10, -4 }, { 58612, 10, -4 }, { 54632, 10, -4 }, { 46819, 10, -4 }, { 28381, 10, -4 }, { 27009, 10, -4 }, { 35669, 10, -4 }, { 1843, 10, -3 }, { 26357, 10, -4 }, { 3142, 10, -4 }, { 0, 10, 0 }, { 8186, 10, -4 }, { 52027, 10, -4 }, { 53227, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 16, 16, 18 }, aid2 { 17, 18, 17, 19, 19 } } } } } }, 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 { 387, 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 7 }, { 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 2 }, { 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 7 }, { 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 '00000371E07B38000000000000000000000000000001600000002C00 00000000000000018000001E00000800000C0CE19E063288930C1600A803A4F24C028280202502 2000D821F864D80B20FAC095B1850188608000D9C9C71C00000E00000000000000000000000000 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 "1-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-(1-piper idyl)ethanone;oxalic acid" }, { 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-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-(1-piperi dinyl)ethanone;oxalic acid" }, { 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 "1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin -1-ylethanone;oxalic acid" }, { 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 "1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin -1-ylethanone;oxalic acid" }, { 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 "ethanedioic acid;1-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-piperidin-1-yl-ethanone" }, { 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-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-piperidi no-ethanone;oxalic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H26N2O2.C2H2O4/c1-13-11-15(14(2)18(13)9-10-20- 3)16(19)12-17-7-5-4-6-8-17;3-1(4)2(5)6/h11H,4-10,12H2,1-3H3;(H,3,4)(H,5,6)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HBNORHXONHMUGR-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "368.19473662" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H28N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "368.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(N1CCOC)C)C(=O)CN2CCCCC2.C(=O)(C(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(N1CCOC)C)C(=O)CN2CCCCC2.C(=O)(C(=O)O)O" }, { 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 { 109, 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 "368.19473662" } }, count { heavy-atom 26, 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 2, tautomers -1 } } }