PC-Compounds ::= { { id { id cid 115208 }, 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 { s, f, o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28 }, aid2 { 27, 28, 20, 19, 7, 10, 13, 8, 12, 9, 19, 38, 8, 9, 29, 30, 31, 32, 33, 11, 14, 12, 15, 16, 34, 35, 36, 17, 37, 18, 39, 20, 21, 18, 40, 41, 22, 23, 24, 42, 26, 27, 25, 43, 25, 44, 45, 28, 46, 47, 48 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 29, 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, 47, 48 }, conformers { { x { { 2149, 10, -3 }, { 97069, 10, -4 }, { 49504, 10, -4 }, { 77957, 10, -4 }, { 68208, 10, -4 }, { 52085, 10, -4 }, { 68208, 10, -4 }, { 63869, 10, -4 }, { 61973, 10, -4 }, { 85776, 10, -4 }, { 85776, 10, -4 }, { 77957, 10, -4 }, { 80183, 10, -4 }, { 94715, 10, -4 }, { 94715, 10, -4 }, { 80183, 10, -4 }, { 103776, 10, -4 }, { 103776, 10, -4 }, { 4585, 10, -3 }, { 89738, 10, -4 }, { 72852, 10, -4 }, { 35962, 10, -4 }, { 91964, 10, -4 }, { 75077, 10, -4 }, { 84633, 10, -4 }, { 28944, 10, -4 }, { 31355, 10, -4 }, { 2, 10, 0 }, { 70256, 10, -4 }, { 59022, 10, -4 }, { 59022, 10, -4 }, { 59999, 10, -4 }, { 67418, 10, -4 }, { 74138, 10, -4 }, { 81562, 10, -4 }, { 86227, 10, -4 }, { 94644, 10, -4 }, { 4982, 10, -3 }, { 94644, 10, -4 }, { 109133, 10, -4 }, { 109133, 10, -4 }, { 66928, 10, -4 }, { 97888, 10, -4 }, { 70532, 10, -4 }, { 86013, 10, -4 }, { 29959, 10, -4 }, { 34129, 10, -4 }, { 14497, 10, -4 } }, y { { -18437, 10, -4 }, { 13121, 10, -4 }, { -36474, 10, -4 }, { -15244, 10, -4 }, { 5001, 10, -4 }, { -19347, 10, -4 }, { -13019, 10, -4 }, { -4009, 10, -4 }, { -20837, 10, -4 }, { -9009, 10, -4 }, { 991, 10, -4 }, { 7226, 10, -4 }, { -24993, 10, -4 }, { -14356, 10, -4 }, { 6338, 10, -4 }, { 16975, 10, -4 }, { -9217, 10, -4 }, { 1199, 10, -4 }, { -27165, 10, -4 }, { 19923, 10, -4 }, { 23777, 10, -4 }, { -25674, 10, -4 }, { 29672, 10, -4 }, { 33526, 10, -4 }, { 36474, 10, -4 }, { -32798, 10, -4 }, { -16799, 10, -4 }, { -28325, 10, -4 }, { -18871, 10, -4 }, { -143, 10, -4 }, { -7875, 10, -4 }, { -26714, 10, -4 }, { -23802, 10, -4 }, { -26373, 10, -4 }, { -31038, 10, -4 }, { -23614, 10, -4 }, { -20555, 10, -4 }, { -13575, 10, -4 }, { 12537, 10, -4 }, { -12338, 10, -4 }, { 432, 10, -3 }, { 21949, 10, -4 }, { 31499, 10, -4 }, { 37743, 10, -4 }, { 42518, 10, -4 }, { -38914, 10, -4 }, { -11254, 10, -4 }, { -31181, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 10, 10, 11, 14, 15, 16, 16, 17, 20, 21, 22, 22, 23, 24, 26 }, aid2 { 27, 28, 9, 11, 14, 15, 17, 18, 20, 21, 18, 23, 24, 26, 27, 25, 25, 28 } } } } } }, 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 { 586, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371E07B21004000000000000000000000000001200000003060 0000040000000001D000001F04100000000C28C5D80CB2C183C00008AC0325725400830080250A 104888992864D80860B2E0D591942108609600E8C9871080C00E00000000000200000000000000 040000000000000000'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-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiaze pin-2-yl]methyl]thiophene-3-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-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiaze pin-2-yl]methyl]-3-thiophenecarboxamide" }, { 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-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-ben zodiazepin-2-yl]methyl]thiophene-3-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-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiaze pin-2-yl]methyl]thiophene-3-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-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiaze pin-2-yl]methyl]thiophene-3-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-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiaze pin-2-yl]methyl]thiophene-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-1 5)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H ,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NPGABYHTDVGGJK-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "393.13111161" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H20FN3OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "393.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)C4=CSC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)C4=CSC=C4" }, { 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 { 729, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "393.13111161" } }, count { heavy-atom 28, 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 } } }