PC-Compounds ::= { { id { id cid 56163710 }, 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 }, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 19, 24, 27, 6, 9, 11, 19, 23, 45, 7, 10, 28, 8, 29, 30, 9, 31, 32, 33, 34, 12, 13, 15, 14, 35, 16, 36, 17, 18, 19, 20, 17, 37, 21, 39, 40, 41, 22, 38, 42, 43, 44, 23, 46, 24, 25, 26, 47, 27, 48, 49 }, order { double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, below 28, parity any, type tetrahedral } }, 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 }, conformers { { x { { 79128, 10, -4 }, { 70468, 10, -4 }, { 34782, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 78558, 10, -4 }, { 75468, 10, -4 }, { 65468, 10, -4 }, { 62378, 10, -4 }, { 88069, 10, -4 }, { 70468, 10, -4 }, { 90148, 10, -4 }, { 955, 10, -2 }, { 99658, 10, -4 }, { 61808, 10, -4 }, { 105011, 10, -4 }, { 10709, 10, -3 }, { 101737, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 1166, 10, -2 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 82942, 10, -4 }, { 81532, 10, -4 }, { 7482, 10, -3 }, { 66116, 10, -4 }, { 59403, 10, -4 }, { 56714, 10, -4 }, { 59278, 10, -4 }, { 8554, 10, -3 }, { 94211, 10, -4 }, { 109618, 10, -4 }, { 53147, 10, -4 }, { 95673, 10, -4 }, { 103026, 10, -4 }, { 107802, 10, -4 }, { 114684, 10, -4 }, { 122497, 10, -4 }, { 118516, 10, -4 }, { 53147, 10, -4 }, { 39118, 10, -4 }, { 25402, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 } }, y { { -1682, 10, -4 }, { -16682, 10, -4 }, { -26627, 10, -4 }, { 13318, 10, -4 }, { -16682, 10, -4 }, { 19196, 10, -4 }, { 28706, 10, -4 }, { 28706, 10, -4 }, { 19196, 10, -4 }, { 16106, 10, -4 }, { 3318, 10, -4 }, { 6324, 10, -4 }, { 22797, 10, -4 }, { 3234, 10, -4 }, { -1682, 10, -4 }, { 19707, 10, -4 }, { 9925, 10, -4 }, { -6547, 10, -4 }, { -11682, 10, -4 }, { 3318, 10, -4 }, { 6835, 10, -4 }, { -1682, 10, -4 }, { -11682, 10, -4 }, { -16682, 10, -4 }, { -12615, 10, -4 }, { -20046, 10, -4 }, { -28706, 10, -4 }, { 2358, 10, -3 }, { 29995, 10, -4 }, { 34872, 10, -4 }, { 34872, 10, -4 }, { 29995, 10, -4 }, { 21718, 10, -4 }, { 13826, 10, -4 }, { 2176, 10, -4 }, { 28862, 10, -4 }, { 23855, 10, -4 }, { 9518, 10, -4 }, { -7837, 10, -4 }, { -12612, 10, -4 }, { -5258, 10, -4 }, { 939, 10, -4 }, { 4919, 10, -4 }, { 12732, 10, -4 }, { -22882, 10, -4 }, { 1418, 10, -4 }, { -655, 10, -3 }, { -19398, 10, -4 }, { -3437, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 10, 10, 12, 13, 14, 15, 15, 16, 20, 22, 24, 25, 26 }, aid2 { 24, 27, 19, 23, 10, 12, 13, 14, 16, 17, 19, 20, 17, 22, 23, 25, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 669, 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 "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000001624000003040 0000000000000001C000001E00100000000C2CE19806320483C004408802AD52D0008208002422 000888018E0CC80E263A8CF53B873928E4C61198A9879891C20EC0000200001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-6-(2-fury l)-1H-pyridin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[[2-(3,4-dimethylphenyl)-1-pyrrolidinyl]-oxomethyl]-6-(2 -furanyl)-1H-pyridin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-6-(furan- 2-yl)-1H-pyridin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-6-(furan- 2-yl)-1H-pyridin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]carbonyl-6-(furan -2-yl)-1H-pyridin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-6-(2-fury l)-2-pyridone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H22N2O3/c1-14-7-8-16(13-15(14)2)19-5-3-11-24(1 9)22(26)17-9-10-18(23-21(17)25)20-6-4-12-27-20/h4,6-10,12-13,19H,3,5,11H2,1-2H 3,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UTKYQTBWXRZCJL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.16304257" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C2CCCN2C(=O)C3=CC=C(NC3=O)C4=CC=CO4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C2CCCN2C(=O)C3=CC=C(NC3=O)C4=CC=CO4)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 626, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.16304257" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }