PC-Compound ::= { id { id cid 60579588 }, 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, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24 }, aid2 { 22, 24, 16, 25, 7, 13, 14, 15, 16, 17, 21, 25, 50, 8, 9, 26, 11, 29, 30, 10, 27, 28, 12, 31, 32, 12, 33, 34, 35, 36, 15, 37, 38, 39, 40, 41, 42, 43, 18, 44, 45, 46, 19, 20, 21, 47, 23, 48, 22, 23, 49, 25, 51, 52 }, order { 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, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 115542, 10, -4 }, { 80622, 10, -4 }, { 133244, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 115542, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 3732, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 11547, 10, -3 }, { 130711, 10, -4 }, { 126693, 10, -4 } }, y { { 15173, 10, -4 }, { -15173, 10, -4 }, { -5415, 10, -4 }, { -5173, 10, -4 }, { -173, 10, -4 }, { -552, 10, -3 }, { -173, 10, -4 }, { 9827, 10, -4 }, { -5173, 10, -4 }, { -173, 10, -4 }, { 14827, 10, -4 }, { 9827, 10, -4 }, { -173, 10, -4 }, { -15173, 10, -4 }, { -5173, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { -173, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { -173, 10, -4 }, { 9827, 10, -4 }, { 14827, 10, -4 }, { 10035, 10, -4 }, { -381, 10, -4 }, { -6373, 10, -4 }, { -9923, 10, -4 }, { -9923, 10, -4 }, { 875, 10, -3 }, { 15653, 10, -4 }, { 903, 10, -4 }, { -5999, 10, -4 }, { 19576, 10, -4 }, { 19576, 10, -4 }, { 15653, 10, -4 }, { 875, 10, -3 }, { 4576, 10, -4 }, { 4576, 10, -4 }, { -15173, 10, -4 }, { -21373, 10, -4 }, { -15173, 10, -4 }, { -9923, 10, -4 }, { -9923, 10, -4 }, { 9827, 10, -4 }, { 16027, 10, -4 }, { 9827, 10, -4 }, { -11373, 10, -4 }, { 12927, 10, -4 }, { 21027, 10, -4 }, { -1172, 10, -3 }, { 8974, 10, -4 }, { 15872, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 20, 21, 22 }, aid2 { 19, 20, 21, 23, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 481, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B30004000000000000000000000000000000000003C6080 000000000000B10000001E04100000000C28C5D804B2C183C00008880225525000820000250A10 08881D0864C8086032E09591942108609600E8C9871C88008E1000004000000100200000800000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[2-[cyclohexyl(methyl)amino]ethyl]-N-methyl-3-oxo-4H-1,4-b enzothiazine-6-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[2-[cyclohexyl(methyl)amino]ethyl]-N-methyl-3-oxo-4H-1,4-b enzothiazine-6-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[2-[cyclohexyl(methyl)amino]ethyl]-N-methyl-3-oxo-4H-1,4-b enzothiazine-6-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[2-[cyclohexyl(methyl)amino]ethyl]-N-methyl-3-oxidanyliden e-4H-1,4-benzothiazine-6-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[2-[cyclohexyl(methyl)amino]ethyl]-3-keto-N-methyl-4H-1,4- benzothiazine-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C19H27N3O2S/c1-21(15-6-4-3-5-7-15)10-11-22(2)19(24) 14-8-9-17-16(12-14)20-18(23)13-25-17/h8-9,12,15H,3-7,10-11,13H2,1-2H3,(H,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "BZZSHXXKGCVPNZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 361182398, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C19H27N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 36150158, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN(CCN(C)C(=O)C1=CC2=C(C=C1)SCC(=O)N2)C3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN(CCN(C)C(=O)C1=CC2=C(C=C1)SCC(=O)N2)C3CCCCC3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 78, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 361182398, 10, -6 } } }, count { heavy-atom 25, 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 3 } }