PC-Compounds ::= { { id { id cid 46409657 }, 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 }, element { s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 3, 4, 8, 16, 16, 18, 20, 10, 10, 11, 12, 20, 21, 40, 23, 13, 28, 29, 14, 30, 31, 15, 32, 33, 15, 34, 35, 36, 37, 17, 19, 38, 19, 20, 39, 22, 24, 23, 25, 26, 27, 41, 42, 43, 44, 27, 45, 46 }, order { double, double, single, single, 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, double, single, single, double, single, single, double, single, single, single, double, double, 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 }, conformers { { x { { 65519, 10, -4 }, { 62731, 10, -4 }, { 57429, 10, -4 }, { 73609, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71397, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 81342, 10, -4 }, { 67329, 10, -4 }, { 8722, 10, -3 }, { 73207, 10, -4 }, { 83152, 10, -4 }, { 59641, 10, -4 }, { 49641, 10, -4 }, { 54641, 10, -4 }, { 46551, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 79633, 10, -4 }, { 86914, 10, -4 }, { 63022, 10, -4 }, { 62189, 10, -4 }, { 91527, 10, -4 }, { 9236, 10, -3 }, { 74916, 10, -4 }, { 67635, 10, -4 }, { 89168, 10, -4 }, { 8272, 10, -3 }, { 45997, 10, -4 }, { 40654, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 45981, 10, -4 }, { 6001, 10, -3 } }, y { { 26581, 10, -4 }, { 8981, 10, -4 }, { 32459, 10, -4 }, { 20704, 10, -4 }, { -11897, 10, -4 }, { -51897, 10, -4 }, { -36897, 10, -4 }, { 34672, 10, -4 }, { -11897, 10, -4 }, { -41897, 10, -4 }, { 33626, 10, -4 }, { 43807, 10, -4 }, { 41716, 10, -4 }, { 51897, 10, -4 }, { 50852, 10, -4 }, { 18491, 10, -4 }, { 18491, 10, -4 }, { 3103, 10, -4 }, { 8981, 10, -4 }, { -6897, 10, -4 }, { -21897, 10, -4 }, { -26897, 10, -4 }, { -36897, 10, -4 }, { -26897, 10, -4 }, { -21897, 10, -4 }, { -41897, 10, -4 }, { -36897, 10, -4 }, { 27666, 10, -4 }, { 30908, 10, -4 }, { 48267, 10, -4 }, { 4034, 10, -3 }, { 37256, 10, -4 }, { 45183, 10, -4 }, { 57857, 10, -4 }, { 54615, 10, -4 }, { 52352, 10, -4 }, { 57037, 10, -4 }, { 23507, 10, -4 }, { 7065, 10, -4 }, { -8797, 10, -4 }, { -23797, 10, -4 }, { -16528, 10, -4 }, { -18797, 10, -4 }, { -27267, 10, -4 }, { -48097, 10, -4 }, { -39997, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 16, 17, 18, 21, 21, 22, 23, 24, 26 }, aid2 { 16, 18, 17, 19, 19, 22, 24, 23, 26, 27, 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 { 653, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 4 }, { 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 '00000371E07B38004000000000000000000000000001200000003C40 0000000000000001C000001E04144000000C0CC1D80432C582D044428902A5525372C208102522 00288819CE6CCA0E2632C4F5FF873928E4D411D8E9879897020E00000000040200000000000008 040000000000000000'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-methyl-3-nitro-phenyl)-5-(1-piperidylsulfonyl)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-methyl-3-nitrophenyl)-5-(1-piperidinylsulfonyl)-2-fur ancarboxamide" }, { 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-methyl-3-nitrophenyl)-5-piperidin-1-ylsulfonyl 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-methyl-3-nitrophenyl)-5-piperidin-1-ylsulfonylfuran-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-methyl-3-nitro-phenyl)-5-piperidin-1-ylsulfonyl-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-methyl-3-nitro-phenyl)-5-piperidinosulfonyl-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/C17H19N3O6S/c1-12-13(6-5-7-14(12)20(22)23)18-17(2 1)15-8-9-16(26-15)27(24,25)19-10-3-2-4-11-19/h5-9H,2-4,10-11H2,1H3,(H,18,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KYPQUESAPYDONI-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 { 27, 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 "393.09945651" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H19N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.4" }, { 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=CC=C1[N+](=O)[O-])NC(=O)C2=CC=C(O2)S(=O)(=O)N3CCCC C3" }, { 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=CC=C1[N+](=O)[O-])NC(=O)C2=CC=C(O2)S(=O)(=O)N3CCCC C3" }, { 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 { 134, 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 "393.09945651" } }, 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 } } }