PC-Compounds ::= { { id { id cid 56603517 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 21, 24, 20, 25, 47, 26, 48, 25, 26, 9, 11, 31, 12, 20, 40, 10, 27, 28, 14, 15, 12, 29, 30, 32, 33, 16, 17, 18, 17, 34, 18, 35, 19, 36, 37, 38, 39, 41, 42, 43, 21, 22, 23, 44, 24, 45, 46, 26 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 3192, 10, -3 }, { 48671, 10, -4 }, { 105347, 10, -4 }, { 79366, 10, -4 }, { 96687, 10, -4 }, { 88027, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 48101, 10, -4 }, { 4501, 10, -3 }, { 3501, 10, -3 }, { 96687, 10, -4 }, { 88027, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 28059, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 1615, 10, -3 }, { 20135, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 25981, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 53997, 10, -4 }, { 48655, 10, -4 }, { 31366, 10, -4 }, { 110717, 10, -4 }, { 73997, 10, -4 } }, y { { 101247, 10, -4 }, { 80369, 10, -4 }, { 55387, 10, -4 }, { 60387, 10, -4 }, { 70387, 10, -4 }, { 45387, 10, -4 }, { 55369, 10, -4 }, { 80369, 10, -4 }, { 50369, 10, -4 }, { 40369, 10, -4 }, { 65369, 10, -4 }, { 70369, 10, -4 }, { 20369, 10, -4 }, { 35369, 10, -4 }, { 35369, 10, -4 }, { 10369, 10, -4 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 5369, 10, -4 }, { 85369, 10, -4 }, { 95369, 10, -4 }, { 101247, 10, -4 }, { 110758, 10, -4 }, { 110758, 10, -4 }, { 60387, 10, -4 }, { 55387, 10, -4 }, { 56196, 10, -4 }, { 49293, 10, -4 }, { 71196, 10, -4 }, { 64293, 10, -4 }, { 52269, 10, -4 }, { 64543, 10, -4 }, { 71446, 10, -4 }, { 38469, 10, -4 }, { 38469, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 22269, 10, -4 }, { 22269, 10, -4 }, { 83469, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 99331, 10, -4 }, { 115774, 10, -4 }, { 115774, 10, -4 }, { 58487, 10, -4 }, { 57287, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 10, 10, 13, 13, 14, 15, 21, 22, 23 }, aid2 { 21, 24, 14, 15, 17, 18, 17, 18, 22, 23, 24 } } } } } }, 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 { 36, 10, 1 } }, { 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 4 }, { 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 '00000371E07B38000000000000000000000000000001200000003000 0000000000000001C000001E00100800000C04E19806320C82C006408802A9D298028208002420 00088881CE0CC80F663284B53F973928E4D61199A9879897C20E40000000000000008000000000 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 "N-[2-[(4-ethylphenyl)methylamino]ethyl]furan-2-carboxamide ;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 "N-[2-[(4-ethylphenyl)methylamino]ethyl]-2-furancarboxamide ;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 "N-[2-[(4-ethylphenyl)methylamino]ethyl]furan-2-carb oxamide;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 "N-[2-[(4-ethylphenyl)methylamino]ethyl]furan-2-carboxamide ;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;N-[2-[(4-ethylphenyl)methylamino]ethyl]furan-2-carboxamide" }, { 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 "N-[2-[(4-ethylbenzyl)amino]ethyl]-2-furamide;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/C16H20N2O2.C2H2O4/c1-2-13-5-7-14(8-6-13)12-17-9-1 0-18-16(19)15-4-3-11-20-15;3-1(4)2(5)6/h3-8,11,17H,2,9-10,12H2,1H3,(H,18,19);( 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 "VHLPJXWMZYYFTC-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 "362.14778643" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H22N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "362.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=CC=C(C=C1)CNCCNC(=O)C2=CC=CO2.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 "CCC1=CC=C(C=C1)CNCCNC(=O)C2=CC=CO2.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 { 129, 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 "362.14778643" } }, 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 } } }