PC-Compounds ::= { { id { id cid 71449854 }, 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 }, 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, 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 } }, 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, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 18, 20, 13, 21, 7, 8, 11, 12, 13, 42, 16, 21, 46, 9, 30, 31, 10, 32, 33, 10, 34, 35, 36, 37, 12, 38, 39, 40, 41, 14, 15, 17, 16, 43, 18, 19, 44, 19, 45, 21, 22, 23, 47, 24, 26, 25, 48, 27, 29, 28, 49, 28, 50, 51, 52, 53, 54 }, 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, double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 20, ltop 1, lbottom 21, right 22, rtop 23, rbottom 47, 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 }, conformers { { x { { 105756, 10, -4 }, { 70493, 10, -4 }, { 123076, 10, -4 }, { 35814, 10, -4 }, { 61775, 10, -4 }, { 105756, 10, -4 }, { 26663, 10, -4 }, { 34807, 10, -4 }, { 2, 10, 0 }, { 25033, 10, -4 }, { 44455, 10, -4 }, { 53134, 10, -4 }, { 70454, 10, -4 }, { 79095, 10, -4 }, { 88156, 10, -4 }, { 97095, 10, -4 }, { 79095, 10, -4 }, { 97095, 10, -4 }, { 88156, 10, -4 }, { 114416, 10, -4 }, { 114416, 10, -4 }, { 123076, 10, -4 }, { 123076, 10, -4 }, { 131736, 10, -4 }, { 131736, 10, -4 }, { 114416, 10, -4 }, { 123076, 10, -4 }, { 114416, 10, -4 }, { 140397, 10, -4 }, { 29742, 10, -4 }, { 21633, 10, -4 }, { 35479, 10, -4 }, { 41007, 10, -4 }, { 15834, 10, -4 }, { 14998, 10, -4 }, { 19379, 10, -4 }, { 26972, 10, -4 }, { 48422, 10, -4 }, { 40451, 10, -4 }, { 49167, 10, -4 }, { 57138, 10, -4 }, { 61751, 10, -4 }, { 88228, 10, -4 }, { 73738, 10, -4 }, { 88228, 10, -4 }, { 105756, 10, -4 }, { 128446, 10, -4 }, { 137106, 10, -4 }, { 109047, 10, -4 }, { 123076, 10, -4 }, { 109047, 10, -4 }, { 143497, 10, -4 }, { 145766, 10, -4 }, { 137297, 10, -4 } }, y { { 122, 10, -3 }, { -29021, 10, -4 }, { -1878, 10, -3 }, { -19154, 10, -4 }, { -14054, 10, -4 }, { -1878, 10, -3 }, { -15122, 10, -4 }, { -29104, 10, -4 }, { -2258, 10, -3 }, { -31221, 10, -4 }, { -14121, 10, -4 }, { -19088, 10, -4 }, { -19021, 10, -4 }, { -13988, 10, -4 }, { -19126, 10, -4 }, { -1378, 10, -3 }, { -3571, 10, -4 }, { -378, 10, -3 }, { 1567, 10, -4 }, { -378, 10, -3 }, { -1378, 10, -3 }, { 122, 10, -3 }, { 1122, 10, -3 }, { 1622, 10, -3 }, { 26221, 10, -4 }, { 1622, 10, -3 }, { 31221, 10, -4 }, { 26221, 10, -4 }, { 31221, 10, -4 }, { -9741, 10, -4 }, { -11498, 10, -4 }, { -35267, 10, -4 }, { -2908, 10, -3 }, { -17988, 10, -4 }, { -26243, 10, -4 }, { -33764, 10, -4 }, { -3711, 10, -3 }, { -9356, 10, -4 }, { -9387, 10, -4 }, { -23853, 10, -4 }, { -23822, 10, -4 }, { -7854, 10, -4 }, { -25326, 10, -4 }, { -451, 10, -4 }, { 7767, 10, -4 }, { -2498, 10, -3 }, { -188, 10, -3 }, { 1312, 10, -3 }, { 1312, 10, -3 }, { 3742, 10, -3 }, { 2932, 10, -3 }, { 25851, 10, -4 }, { 3432, 10, -3 }, { 3659, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 17, 18, 23, 23, 24, 25, 26, 27 }, aid2 { 15, 17, 16, 18, 19, 19, 24, 26, 25, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 632, 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 4 }, { 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 5 }, { 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 '00000371E07B30004000000000000000000000000001600000003C60 80000000000000B14000001E04100000000C08C1D80432C183C00008880225525000820000250A 1008889D0864C8086032E09591942108609600E8C9871C88408E10000240000001002000048000 000200000000000000'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 "(2Z)-2-(m-tolylmethylene)-3-oxo-N-(2-pyrrolidin-1-ylethyl) -4H-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 "2021.05.07" }, value sval "(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[2-(1-pyrroli dinyl)ethyl]-4H-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 "2021.05.07" }, value sval "(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-N -(2-pyrrolidin-1-ylethyl)-4H-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 "2021.05.07" }, value sval "(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-N-(2-pyrrolidin -1-ylethyl)-4H-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 "2021.05.07" }, value sval "(2Z)-2-[(3-methylphenyl)methylidene]-3-oxidanylidene-N-(2- pyrrolidin-1-ylethyl)-4H-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 "2021.05.07" }, value sval "(2Z)-3-keto-2-(3-methylbenzylidene)-N-(2-pyrrolidinoethyl) -4H-1,4-benzothiazine-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H25N3O2S/c1-16-5-4-6-17(13-16)14-21-23(28)25-1 9-15-18(7-8-20(19)29-21)22(27)24-9-12-26-10-2-3-11-26/h4-8,13-15H,2-3,9-12H2,1 H3,(H,24,27)(H,25,28)/b21-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LPJFPKOKZZHARA-STZFKDTASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 37, 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 "407.16674822" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H25N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "407.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)C=C2C(=O)NC3=C(S2)C=CC(=C3)C(=O)NCCN4CCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)/C=C\2/C(=O)NC3=C(S2)C=CC(=C3)C(=O)NCCN4CCCC4" }, { 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 { 867, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "407.16674822" } }, count { heavy-atom 29, 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 } } }