PC-Compounds ::= { { id { id cid 52940467 }, 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 }, element { s, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 25, 25, 26, 26 }, aid2 { 3, 4, 9, 17, 16, 24, 27, 23, 11, 11, 12, 13, 22, 23, 41, 27, 14, 28, 29, 15, 30, 31, 16, 32, 33, 16, 34, 35, 36, 18, 19, 20, 37, 21, 38, 22, 39, 22, 40, 24, 25, 26, 42, 27, 43 }, order { double, double, single, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 3732, 10, -3 }, { 4732, 10, -3 }, { 2732, 10, -3 }, { 3675, 10, -3 }, { 2, 10, 0 }, { 35471, 10, -4 }, { 49483, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 39538, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2057, 10, -3 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 14674, 10, -4 }, { 20016, 10, -4 } }, y { { 23807, 10, -4 }, { 63807, 10, -4 }, { 23807, 10, -4 }, { 23807, 10, -4 }, { -37071, 10, -4 }, { -16193, 10, -4 }, { -63807, 10, -4 }, { -53626, 10, -4 }, { 33807, 10, -4 }, { -16193, 10, -4 }, { -54672, 10, -4 }, { 38807, 10, -4 }, { 38807, 10, -4 }, { 48807, 10, -4 }, { 48807, 10, -4 }, { 53807, 10, -4 }, { 13807, 10, -4 }, { 8807, 10, -4 }, { 8807, 10, -4 }, { -1193, 10, -4 }, { -1193, 10, -4 }, { -6193, 10, -4 }, { -21193, 10, -4 }, { -31193, 10, -4 }, { -37071, 10, -4 }, { -46581, 10, -4 }, { -46581, 10, -4 }, { 32981, 10, -4 }, { 39884, 10, -4 }, { 39884, 10, -4 }, { 32981, 10, -4 }, { 4773, 10, -3 }, { 54633, 10, -4 }, { 54633, 10, -4 }, { 4773, 10, -3 }, { 56907, 10, -4 }, { 11907, 10, -4 }, { 11907, 10, -4 }, { -4293, 10, -4 }, { -4293, 10, -4 }, { -19293, 10, -4 }, { -35155, 10, -4 }, { -51597, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 17, 17, 18, 19, 20, 21, 24, 25, 26 }, aid2 { 24, 27, 18, 19, 20, 21, 22, 22, 25, 26, 27 } } } } } }, 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 { 648, 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 "2021.10.14" }, value ival 8 }, { 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07B39004000000000000000000000000001200000003C40 0000000000000001C000001F0414400000080CC1D00430C582D044428900A5525372C208102D22 00288819CE6CCA0E2632C4B5BF8F3928E4D411D8E987BC17020000040000000000000008000000 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-[4-[(4-fluoro-1-piperidyl)sulfonyl]phenyl]-5-nitro-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 "2021.10.14" }, value sval "N-[4-[(4-fluoro-1-piperidinyl)sulfonyl]phenyl]-5-nitro-2-f urancarboxamide" }, { 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-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitr ofuran-2-carboxamide" }, { 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-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran- 2-carboxamide" }, { 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 "N-[4-(4-fluoranylpiperidin-1-yl)sulfonylphenyl]-5-nitro-fu ran-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-[4-(4-fluoropiperidino)sulfonylphenyl]-5-nitro-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H16FN3O6S/c17-11-7-9-19(10-8-11)27(24,25)13-3- 1-12(2-4-13)18-16(21)14-5-6-15(26-14)20(22)23/h1-6,11H,7-10H2,(H,18,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YSACAJZGBRUCFZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.07438457" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H16FN3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1F)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=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 "C1CN(CCC1F)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[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 "2021.10.14" }, value fval { 134, 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 "397.07438457" } }, 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 } } }