PC-Compounds ::= { { id { id cid 52185169 }, 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, n, n, 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 }, charge { { aid 4, value -1 }, { aid 6, value 1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 16, 17, 18, 20, 9, 9, 11, 12, 15, 28, 10, 17, 40, 16, 41, 42, 27, 13, 14, 29, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 16, 38, 39, 18, 19, 21, 43, 21, 22, 44, 23, 24, 25, 45, 26, 46, 27, 47, 27, 48 }, order { double, double, single, 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, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 262, 10, -2 }, { 6352, 10, -3 }, { 6295, 10, -3 }, { 79304, 10, -4 }, { 93317, 10, -4 }, { 462, 10, -2 }, { 462, 10, -2 }, { 262, 10, -2 }, { 83372, 10, -4 }, { 462, 10, -2 }, { 3754, 10, -3 }, { 5486, 10, -3 }, { 3754, 10, -3 }, { 5486, 10, -3 }, { 412, 10, -2 }, { 312, 10, -2 }, { 5486, 10, -3 }, { 5486, 10, -3 }, { 4677, 10, -3 }, { 5986, 10, -3 }, { 4986, 10, -3 }, { 65738, 10, -4 }, { 61671, 10, -4 }, { 75683, 10, -4 }, { 67549, 10, -4 }, { 81561, 10, -4 }, { 77494, 10, -4 }, { 493, 10, -2 }, { 40831, 10, -4 }, { 31434, 10, -4 }, { 35419, 10, -4 }, { 56981, 10, -4 }, { 60966, 10, -4 }, { 35419, 10, -4 }, { 31434, 10, -4 }, { 60966, 10, -4 }, { 56981, 10, -4 }, { 40123, 10, -4 }, { 47026, 10, -4 }, { 40831, 10, -4 }, { 2, 10, 0 }, { 293, 10, -2 }, { 40874, 10, -4 }, { 46216, 10, -4 }, { 55505, 10, -4 }, { 78205, 10, -4 }, { 65027, 10, -4 }, { 87727, 10, -4 } }, y { { -39597, 10, -4 }, { -9597, 10, -4 }, { 1128, 10, -3 }, { 62287, 10, -4 }, { 52106, 10, -4 }, { -39597, 10, -4 }, { -9597, 10, -4 }, { -56918, 10, -4 }, { 53152, 10, -4 }, { -19597, 10, -4 }, { -34597, 10, -4 }, { -34597, 10, -4 }, { -24597, 10, -4 }, { -24597, 10, -4 }, { -48258, 10, -4 }, { -48258, 10, -4 }, { -4597, 10, -4 }, { 5403, 10, -4 }, { 1128, 10, -3 }, { 20791, 10, -4 }, { 20791, 10, -4 }, { 28881, 10, -4 }, { 38017, 10, -4 }, { 27836, 10, -4 }, { 46107, 10, -4 }, { 35926, 10, -4 }, { 45062, 10, -4 }, { -44967, 10, -4 }, { -16497, 10, -4 }, { -33521, 10, -4 }, { -40423, 10, -4 }, { -40423, 10, -4 }, { -33521, 10, -4 }, { -18771, 10, -4 }, { -25674, 10, -4 }, { -25674, 10, -4 }, { -18771, 10, -4 }, { -54363, 10, -4 }, { -50378, 10, -4 }, { -6497, 10, -4 }, { -56918, 10, -4 }, { -62287, 10, -4 }, { 9365, 10, -4 }, { 25807, 10, -4 }, { 38665, 10, -4 }, { 22172, 10, -4 }, { 51771, 10, -4 }, { 35278, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 18, 19, 20, 22, 22, 23, 24, 25, 26 }, aid2 { 18, 20, 19, 21, 21, 23, 24, 25, 26, 27, 27 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 55, 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 "2021.05.07" }, 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 3 }, { 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 '00000371E07BB8000000000000000000000000000001200000003C40 0000000000000001C000001E00140000000C2CC1980430C483D044408902A55253028208002422 00288881CE6CCA0E663284F5BF973928E4D61198E98798DFF3FE08000000000000001000000000 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-[1-(2-amino-2-oxo-ethyl)piperidin-1-ium-4-yl]-5-(4-nitro phenyl)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-[1-(2-amino-2-oxoethyl)-4-piperidin-1-iumyl]-5-(4-nitrop henyl)-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-[1-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-(4 -nitrophenyl)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-[1-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-(4-nitrop henyl)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-[1-(2-azanyl-2-oxidanylidene-ethyl)piperidin-1-ium-4-yl] -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-[1-(2-amino-2-keto-ethyl)piperidin-1-ium-4-yl]-5-(4-nitr ophenyl)-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/C18H20N4O5/c19-17(23)11-21-9-7-13(8-10-21)20-18(2 4)16-6-5-15(27-16)12-1-3-14(4-2-12)22(25)26/h1-6,13H,7-11H2,(H2,19,23)(H,20,24 )/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OQSKGKAVVUULFV-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 16, 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 "373.15119478" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H21N4O5+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C[NH+](CCC1NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])CC (=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C[NH+](CCC1NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])CC (=O)N" }, { 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 { 136, 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 "373.15119478" } }, 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 } } }