PC-Compound ::= { id { id cid 3580954 }, 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 }, element { s, f, o, o, 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, 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, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 12, 19, 27, 14, 21, 8, 14, 36, 10, 21, 42, 8, 9, 32, 33, 34, 35, 16, 17, 12, 13, 13, 14, 15, 18, 37, 18, 38, 22, 40, 23, 41, 39, 21, 24, 22, 23, 26, 43, 44, 25, 45, 27, 28, 46, 47, 48, 29, 30, 49, 31, 50, 31, 51, 52 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 19, ltop 1, lbottom 21, right 24, rtop 25, rbottom 45, parity any, 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 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 81244, 10, -4 }, { 2866, 10, -3 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 107282, 10, -4 }, { 98602, 10, -4 }, { 115923, 10, -4 }, { 54641, 10, -4 }, { 72641, 10, -4 }, { 54641, 10, -4 }, { 6358, 10, -3 }, { 81282, 10, -4 }, { 72641, 10, -4 }, { 115884, 10, -4 }, { 124602, 10, -4 }, { 6358, 10, -3 }, { 3732, 10, -3 }, { 133205, 10, -4 }, { 3732, 10, -3 }, { 124525, 10, -4 }, { 133243, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 141846, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 111285, 10, -4 }, { 103315, 10, -4 }, { 94599, 10, -4 }, { 102569, 10, -4 }, { 89985, 10, -4 }, { 63509, 10, -4 }, { 77998, 10, -4 }, { 63509, 10, -4 }, { 110503, 10, -4 }, { 124626, 10, -4 }, { 45981, 10, -4 }, { 124501, 10, -4 }, { 138624, 10, -4 }, { 23291, 10, -4 }, { 138725, 10, -4 }, { 147203, 10, -4 }, { 144966, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { 2738, 10, -4 }, { 12738, 10, -4 }, { -27504, 10, -4 }, { -17262, 10, -4 }, { -12537, 10, -4 }, { -17262, 10, -4 }, { -12604, 10, -4 }, { -17571, 10, -4 }, { -17638, 10, -4 }, { -12262, 10, -4 }, { -12471, 10, -4 }, { -2262, 10, -4 }, { -17609, 10, -4 }, { -17504, 10, -4 }, { -2054, 10, -4 }, { -27637, 10, -4 }, { -12671, 10, -4 }, { 3084, 10, -4 }, { -2262, 10, -4 }, { -27704, 10, -4 }, { -12262, 10, -4 }, { -32671, 10, -4 }, { -17704, 10, -4 }, { 2738, 10, -4 }, { 12738, 10, -4 }, { -32738, 10, -4 }, { 17738, 10, -4 }, { 17738, 10, -4 }, { 27738, 10, -4 }, { 27738, 10, -4 }, { 32738, 10, -4 }, { -787, 10, -3 }, { -7839, 10, -4 }, { -22305, 10, -4 }, { -22336, 10, -4 }, { -6337, 10, -4 }, { -23809, 10, -4 }, { 1066, 10, -4 }, { 9284, 10, -4 }, { -30717, 10, -4 }, { -6471, 10, -4 }, { -23462, 10, -4 }, { -38871, 10, -4 }, { -14625, 10, -4 }, { -362, 10, -4 }, { -38095, 10, -4 }, { -35858, 10, -4 }, { -2738, 10, -3 }, { 14638, 10, -4 }, { 30838, 10, -4 }, { 30838, 10, -4 }, { 38938, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 11, 11, 12, 15, 16, 17, 19, 20, 20, 25, 25, 27, 28, 29, 30 }, aid2 { 16, 17, 12, 13, 13, 15, 18, 18, 22, 23, 24, 22, 23, 27, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 676, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B31004000000000000000000000000000000000003C60C1 000000000000B15000001F04100000000C08C1D80C32C182C00008880225525000820000250A10 08889D0864C8082032E09591842108609600E8C9871C88C08E5000004000000100A00000800000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[(2-fluorophenyl)methylene]-3-oxo-N-[2-(p-tolyl)ethyl]-4H- 1,4-benzothiazine-6-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]- 3-oxo-4H-1,4-benzothiazine-6-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]- 3-oxo-4H-1,4-benzothiazine-6-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]- 3-oxidanylidene-4H-1,4-benzothiazine-6-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(2-fluorobenzylidene)-3-keto-N-[2-(p-tolyl)ethyl]-4H-1,4-b enzothiazine-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C25H21FN2O2S/c1-16-6-8-17(9-7-16)12-13-27-24(29)19- 10-11-22-21(14-19)28-25(30)23(31-22)15-18-4-2-3-5-20(18)26/h2-11,14-15H,12-13H 2,1H3,(H,27,29)(H,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "VJILTOKJTFLWPF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 52, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 432130777, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C25H21FN2O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 432509843, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC=C(C=C1)CCNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4F)C(=O)N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC=C(C=C1)CCNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4F)C(=O)N3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 835, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 432130777, 10, -6 } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } }