PC-Compounds ::= { { id { id cid 46374092 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { s, f, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 20, 25, 33, 16, 24, 8, 9, 14, 15, 16, 55, 18, 21, 24, 10, 39, 40, 11, 41, 42, 12, 43, 44, 13, 45, 46, 13, 47, 48, 49, 50, 15, 51, 52, 53, 54, 17, 19, 22, 19, 20, 56, 23, 26, 57, 58, 23, 59, 60, 25, 27, 28, 29, 30, 61, 31, 62, 32, 63, 34, 35, 33, 64, 33, 65, 36, 66, 37, 67, 38, 68, 38, 69, 70 }, order { single, single, single, double, 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, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 25, ltop 1, lbottom 24, right 27, rtop 30, rbottom 61, parity same, type planar } }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 111388, 10, -4 }, { 146029, 10, -4 }, { 76125, 10, -4 }, { 128708, 10, -4 }, { 41446, 10, -4 }, { 67407, 10, -4 }, { 111388, 10, -4 }, { 42232, 10, -4 }, { 33162, 10, -4 }, { 34927, 10, -4 }, { 23617, 10, -4 }, { 25033, 10, -4 }, { 2, 10, 0 }, { 50087, 10, -4 }, { 58766, 10, -4 }, { 76087, 10, -4 }, { 84728, 10, -4 }, { 102728, 10, -4 }, { 93788, 10, -4 }, { 102728, 10, -4 }, { 111388, 10, -4 }, { 84728, 10, -4 }, { 93788, 10, -4 }, { 120048, 10, -4 }, { 120048, 10, -4 }, { 120048, 10, -4 }, { 128708, 10, -4 }, { 120048, 10, -4 }, { 128708, 10, -4 }, { 128708, 10, -4 }, { 128708, 10, -4 }, { 137369, 10, -4 }, { 137369, 10, -4 }, { 137369, 10, -4 }, { 120048, 10, -4 }, { 137369, 10, -4 }, { 120048, 10, -4 }, { 128708, 10, -4 }, { 45352, 10, -4 }, { 48149, 10, -4 }, { 3769, 10, -3 }, { 30041, 10, -4 }, { 32684, 10, -4 }, { 40063, 10, -4 }, { 2313, 10, -3 }, { 17483, 10, -4 }, { 19116, 10, -4 }, { 2552, 10, -3 }, { 14864, 10, -4 }, { 15471, 10, -4 }, { 54054, 10, -4 }, { 46083, 10, -4 }, { 54799, 10, -4 }, { 6277, 10, -3 }, { 67383, 10, -4 }, { 9386, 10, -3 }, { 105282, 10, -4 }, { 109267, 10, -4 }, { 7937, 10, -3 }, { 9386, 10, -3 }, { 134078, 10, -4 }, { 114679, 10, -4 }, { 128708, 10, -4 }, { 128708, 10, -4 }, { 142738, 10, -4 }, { 142738, 10, -4 }, { 114679, 10, -4 }, { 142738, 10, -4 }, { 114679, 10, -4 }, { 128708, 10, -4 } }, y { { 1, 10, 0 }, { -4, 10, 0 }, { -20241, 10, -4 }, { -1, 10, 0 }, { -10375, 10, -4 }, { -5275, 10, -4 }, { -1, 10, 0 }, { -20344, 10, -4 }, { -4774, 10, -4 }, { -27174, 10, -4 }, { -7758, 10, -4 }, { -25722, 10, -4 }, { -17081, 10, -4 }, { -5342, 10, -4 }, { -10308, 10, -4 }, { -10241, 10, -4 }, { -5208, 10, -4 }, { -5, 10, -1 }, { -10347, 10, -4 }, { 5, 10, -1 }, { -2, 10, 0 }, { 5208, 10, -4 }, { 10347, 10, -4 }, { -5, 10, -1 }, { 5, 10, -1 }, { -25, 10, -1 }, { 1, 10, 0 }, { -35, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { -35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -25702, 10, -4 }, { -18494, 10, -4 }, { -539, 10, -4 }, { 584, 10, -4 }, { -32954, 10, -4 }, { -30647, 10, -4 }, { -1577, 10, -4 }, { -6858, 10, -4 }, { -27572, 10, -4 }, { -31903, 10, -4 }, { -13608, 10, -4 }, { -21315, 10, -4 }, { -577, 10, -4 }, { -608, 10, -4 }, { -15073, 10, -4 }, { -15042, 10, -4 }, { 925, 10, -4 }, { -16546, 10, -4 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { 8329, 10, -4 }, { 16546, 10, -4 }, { 69, 10, -2 }, { -381, 10, -2 }, { -138, 10, -2 }, { -462, 10, -2 }, { -219, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 462, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 18, 20, 22, 26, 26, 28, 29, 30, 30, 31, 32, 34, 35, 36, 37 }, aid2 { 19, 22, 19, 20, 23, 23, 28, 29, 31, 32, 34, 35, 33, 33, 36, 37, 38, 38 } } } } } }, 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 { 816, 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 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 "2021.10.14" }, value binary '00000371F07B31004000000000000000000000000000000000003C60 C1000580000000B15000001F04100000000C08C1D80C30C183C00008880225525000820000250A 1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000001002000008000 000200000000000000'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 "(2Z)-N-[2-(azepan-1-yl)ethyl]-2-benzylidene-4-[(4-fluoroph enyl)methyl]-3-oxo-1,4-benzothiazine-6-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 "(2Z)-N-[2-(1-azepanyl)ethyl]-4-[(4-fluorophenyl)methyl]-3- oxo-2-(phenylmethylene)-1,4-benzothiazine-6-carboxamide" }, { 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 "(2Z)-N-[2-(azepan-1-yl)ethyl]-2-benzylidene- 4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-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 "(2Z)-N-[2-(azepan-1-yl)ethyl]-2-benzylidene-4-[(4-fluoroph enyl)methyl]-3-oxo-1,4-benzothiazine-6-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 "(2Z)-N-[2-(azepan-1-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3 -oxidanylidene-2-(phenylmethylidene)-1,4-benzothiazine-6-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 "(2Z)-N-[2-(azepan-1-yl)ethyl]-2-benzal-4-(4-fluorobenzyl)- 3-keto-1,4-benzothiazine-6-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/C31H32FN3O2S/c32-26-13-10-24(11-14-26)22-35-27-21 -25(30(36)33-16-19-34-17-6-1-2-7-18-34)12-15-28(27)38-29(31(35)37)20-23-8-4-3- 5-9-23/h3-5,8-15,20-21H,1-2,6-7,16-19,22H2,(H,33,36)/b29-20-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SEDBWQZCSWCKCN-BRPDVVIDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 58, 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 "529.21992661" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C31H32FN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "529.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCCN(CC1)CCNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4)C(=O)N3C C5=CC=C(C=C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCCN(CC1)CCNC(=O)C2=CC3=C(C=C2)S/C(=C\C4=CC=CC=C4)/C(=O) N3CC5=CC=C(C=C5)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 78, 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 "529.21992661" } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }