PC-Compounds ::= { { id { id cid 42896018 }, 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, s, f, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 5, 6, 7, 15, 15, 24, 21, 11, 9, 28, 11, 14, 35, 10, 11, 26, 12, 13, 27, 29, 30, 31, 32, 33, 34, 16, 36, 37, 17, 18, 19, 23, 38, 21, 39, 22, 40, 21, 22, 25, 41, 24, 42, 43, 44, 45, 46 }, order { double, double, single, single, single, single, single, double, 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, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 26, parity any, type tetrahedral } }, 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 { { 63301, 10, -4 }, { 81097, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 73007, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 82788, 10, -4 }, { 87788, 10, -4 }, { 3732, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 5135, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 68399, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 8531, 10, -3 }, { 93954, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 } }, y { { 28988, 10, -4 }, { 2992, 10, -3 }, { -36012, 10, -4 }, { 13988, 10, -4 }, { 37648, 10, -4 }, { 20328, 10, -4 }, { 23988, 10, -4 }, { -1012, 10, -4 }, { 13988, 10, -4 }, { 8988, 10, -4 }, { 8988, 10, -4 }, { 13988, 10, -4 }, { -1012, 10, -4 }, { -6012, 10, -4 }, { 33988, 10, -4 }, { -16012, 10, -4 }, { 43933, 10, -4 }, { -21012, 10, -4 }, { -21012, 10, -4 }, { -36012, 10, -4 }, { -31012, 10, -4 }, { -31012, 10, -4 }, { 46012, 10, -4 }, { 37352, 10, -4 }, { -46012, 10, -4 }, { 17088, 10, -4 }, { 5888, 10, -4 }, { 27088, 10, -4 }, { 8618, 10, -4 }, { 17088, 10, -4 }, { 19357, 10, -4 }, { -1012, 10, -4 }, { -7212, 10, -4 }, { -1012, 10, -4 }, { -4112, 10, -4 }, { -186, 10, -4 }, { -7089, 10, -4 }, { 48082, 10, -4 }, { -17912, 10, -4 }, { -17912, 10, -4 }, { -34112, 10, -4 }, { 51676, 10, -4 }, { 36704, 10, -4 }, { -46012, 10, -4 }, { -52212, 10, -4 }, { -46012, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 15, 16, 16, 17, 18, 19, 20, 20, 23 }, aid2 { 15, 24, 10, 17, 18, 19, 23, 21, 22, 21, 22, 24 } } } } } }, 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 { 551, 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 6 }, { 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 2 }, { 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 7 }, { 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 '00000371E07B31006000000000000000000000000001200000003000 0000000000000001C000001F04104000000D28C5D80CB20182C0000A8C0221521070C301902008 10488899880488086032A09111942008609600A888071080000E40000000000000008000000000 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-[(3-fluoro-4-methyl-phenyl)methyl]-3-methyl-2-(2-thienyl sulfonylamino)butanamide" }, { 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-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(thiophen-2 -ylsulfonylamino)butanamide" }, { 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-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(thi ophen-2-ylsulfonylamino)butanamide" }, { 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-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(thiophen-2 -ylsulfonylamino)butanamide" }, { 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-[(3-fluoranyl-4-methyl-phenyl)methyl]-3-methyl-2-(thioph en-2-ylsulfonylamino)butanamide" }, { 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-(3-fluoro-4-methyl-benzyl)-3-methyl-2-(2-thienylsulfonyl amino)butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H21FN2O3S2/c1-11(2)16(20-25(22,23)15-5-4-8-24- 15)17(21)19-10-13-7-6-12(3)14(18)9-13/h4-9,11,16,20H,10H2,1-3H3,(H,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FFFAKFVINALPRO-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 { 36, 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 "384.09776305" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H21FN2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.5" }, { 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=C(C=C1)CNC(=O)C(C(C)C)NS(=O)(=O)C2=CC=CS2)F" }, { 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=C(C=C1)CNC(=O)C(C(C)C)NS(=O)(=O)C2=CC=CS2)F" }, { 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 { 112, 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 "384.09776305" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }