PC-Compounds ::= { { id { id cid 66990727 }, 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 }, element { o, o, o, o, o, n, 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 }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 16, 19, 20, 18, 8, 8, 9, 15, 16, 17, 18, 45, 28, 10, 11, 29, 12, 30, 31, 13, 32, 33, 14, 34, 35, 14, 36, 37, 38, 39, 40, 41, 42, 17, 43, 44, 19, 21, 22, 23, 22, 46, 47, 24, 25, 26, 48, 27, 49, 28, 50, 28, 51 }, order { double, single, single, double, 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, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, 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, 49, 50, 51 }, conformers { { x { { 45768, 10, -4 }, { 36354, 10, -4 }, { 23621, 10, -4 }, { 53104, 10, -4 }, { 35784, 10, -4 }, { 29945, 10, -4 }, { 37634, 10, -4 }, { 44444, 10, -4 }, { 34013, 10, -4 }, { 28135, 10, -4 }, { 43958, 10, -4 }, { 32202, 10, -4 }, { 48025, 10, -4 }, { 42147, 10, -4 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 31756, 10, -4 }, { 33566, 10, -4 }, { 39444, 10, -4 }, { 44444, 10, -4 }, { 49444, 10, -4 }, { 52534, 10, -4 }, { 44444, 10, -4 }, { 53104, 10, -4 }, { 35784, 10, -4 }, { 53104, 10, -4 }, { 35784, 10, -4 }, { 44444, 10, -4 }, { 27846, 10, -4 }, { 22995, 10, -4 }, { 23828, 10, -4 }, { 43525, 10, -4 }, { 49974, 10, -4 }, { 32635, 10, -4 }, { 26186, 10, -4 }, { 53165, 10, -4 }, { 52332, 10, -4 }, { 4772, 10, -3 }, { 40438, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 26616, 10, -4 }, { 27449, 10, -4 }, { 438, 10, -2 }, { 53088, 10, -4 }, { 58431, 10, -4 }, { 58474, 10, -4 }, { 30414, 10, -4 }, { 58474, 10, -4 }, { 30414, 10, -4 } }, y { { 30717, 10, -4 }, { -1429, 10, -3 }, { 2265, 10, -4 }, { -65168, 10, -4 }, { -65168, 10, -4 }, { 37762, 10, -4 }, { 12446, 10, -4 }, { -60168, 10, -4 }, { 46897, 10, -4 }, { 54987, 10, -4 }, { 47942, 10, -4 }, { 64123, 10, -4 }, { 57078, 10, -4 }, { 65168, 10, -4 }, { 36716, 10, -4 }, { 29672, 10, -4 }, { 20536, 10, -4 }, { 331, 10, -3 }, { -478, 10, -3 }, { -20168, 10, -4 }, { -478, 10, -3 }, { -1429, 10, -3 }, { -30168, 10, -4 }, { -35168, 10, -4 }, { -35168, 10, -4 }, { -45168, 10, -4 }, { -45168, 10, -4 }, { -50168, 10, -4 }, { 46249, 10, -4 }, { 58454, 10, -4 }, { 50527, 10, -4 }, { 41758, 10, -4 }, { 46443, 10, -4 }, { 70308, 10, -4 }, { 65623, 10, -4 }, { 53611, 10, -4 }, { 61538, 10, -4 }, { 67886, 10, -4 }, { 71128, 10, -4 }, { 42882, 10, -4 }, { 36068, 10, -4 }, { 3055, 10, -3 }, { 24003, 10, -4 }, { 16076, 10, -4 }, { 13094, 10, -4 }, { 236, 10, -4 }, { -16206, 10, -4 }, { -32068, 10, -4 }, { -32068, 10, -4 }, { -48268, 10, -4 }, { -48268, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 19, 20, 21, 23, 23, 24, 25, 26, 27 }, aid2 { 19, 20, 21, 22, 22, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 565, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 5 }, { 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 '00000371E07B38000000000000000000000000000001200000003060 0000000000000001C000001E00140000000C2CC1980432C483D044408902A55253028208002422 00288881CE6CCA0E663284B5BF973928E4C61198E98798DFF3FE08000000000000001000000000 000000000000000000'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 "N-[2-[cyclohexyl(methyl)amino]-2-oxo-ethyl]-5-(4-nitrophen yl)furan-2-carboxamide" }, { 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 "N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-(4-nitropheny l)-2-furancarboxamide" }, { 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 "N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-(4-nit rophenyl)furan-2-carboxamide" }, { 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 "N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-(4-nitropheny l)furan-2-carboxamide" }, { 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 "N-[2-[cyclohexyl(methyl)amino]-2-oxidanylidene-ethyl]-5-(4 -nitrophenyl)furan-2-carboxamide" }, { 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 "N-[2-[cyclohexyl(methyl)amino]-2-keto-ethyl]-5-(4-nitrophe nyl)-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H23N3O5/c1-22(15-5-3-2-4-6-15)19(24)13-21-20(2 5)18-12-11-17(28-18)14-7-9-16(10-8-14)23(26)27/h7-12,15H,2-6,13H2,1H3,(H,21,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MBFKLSACZOFWLA-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 "385.16377084" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1CCCCC1)C(=O)CNC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O -]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1CCCCC1)C(=O)CNC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=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 "2021.05.07" }, value fval { 108, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.16377084" } }, count { heavy-atom 28, 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 } } }