PC-Compound ::= { id { id cid 53362069 }, 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, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 23, 25 }, aid2 { 21, 23, 16, 24, 25, 48, 25, 9, 12, 14, 13, 16, 37, 20, 24, 44, 10, 13, 26, 11, 27, 28, 12, 29, 30, 31, 32, 33, 34, 15, 35, 36, 38, 39, 40, 17, 18, 19, 20, 41, 22, 42, 21, 22, 43, 24, 45, 46, 47 }, order { single, single, double, double, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 26, 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 { { 87523, 10, -4 }, { 52602, 10, -4 }, { 105224, 10, -4 }, { 58588, 10, -4 }, { 41267, 10, -4 }, { 17486, 10, -4 }, { 43942, 10, -4 }, { 87523, 10, -4 }, { 26622, 10, -4 }, { 25576, 10, -4 }, { 15795, 10, -4 }, { 10795, 10, -4 }, { 35282, 10, -4 }, { 15407, 10, -4 }, { 5897, 10, -4 }, { 52602, 10, -4 }, { 61263, 10, -4 }, { 69923, 10, -4 }, { 61263, 10, -4 }, { 78583, 10, -4 }, { 78583, 10, -4 }, { 69923, 10, -4 }, { 96583, 10, -4 }, { 96583, 10, -4 }, { 49927, 10, -4 }, { 26297, 10, -4 }, { 31776, 10, -4 }, { 26224, 10, -4 }, { 17711, 10, -4 }, { 10131, 10, -4 }, { 5779, 10, -4 }, { 6646, 10, -4 }, { 31297, 10, -4 }, { 39267, 10, -4 }, { 1627, 10, -3 }, { 21603, 10, -4 }, { 43942, 10, -4 }, { 3981, 10, -4 }, { 0, 10, 0 }, { 7812, 10, -4 }, { 69923, 10, -4 }, { 55893, 10, -4 }, { 69923, 10, -4 }, { 87451, 10, -4 }, { 102692, 10, -4 }, { 98674, 10, -4 }, { 49927, 10, -4 }, { 63957, 10, -4 } }, y { { 38182, 10, -4 }, { 7836, 10, -4 }, { 17594, 10, -4 }, { 75396, 10, -4 }, { 75396, 10, -4 }, { 18768, 10, -4 }, { 22836, 10, -4 }, { 17489, 10, -4 }, { 22836, 10, -4 }, { 32781, 10, -4 }, { 3486, 10, -3 }, { 262, 10, -2 }, { 17836, 10, -4 }, { 8987, 10, -4 }, { 5897, 10, -4 }, { 17836, 10, -4 }, { 22836, 10, -4 }, { 17836, 10, -4 }, { 32836, 10, -4 }, { 22836, 10, -4 }, { 32836, 10, -4 }, { 37836, 10, -4 }, { 33044, 10, -4 }, { 22627, 10, -4 }, { 70396, 10, -4 }, { 16644, 10, -4 }, { 32781, 10, -4 }, { 38947, 10, -4 }, { 40756, 10, -4 }, { 37382, 10, -4 }, { 29844, 10, -4 }, { 21592, 10, -4 }, { 13086, 10, -4 }, { 13086, 10, -4 }, { 2847, 10, -4 }, { 877, 10, -3 }, { 29036, 10, -4 }, { 11793, 10, -4 }, { 3981, 10, -4 }, { 0, 10, 0 }, { 11636, 10, -4 }, { 35936, 10, -4 }, { 44036, 10, -4 }, { 11289, 10, -4 }, { 31983, 10, -4 }, { 38881, 10, -4 }, { 64196, 10, -4 }, { 72296, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 17, 17, 18, 19, 20, 21 }, aid2 { 13, 18, 19, 20, 22, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 442, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B38004000000000000000000000000001600000003C4000 000000000000B10000001E04100800000C28C5D807B2C983C0020888022552D800820000250A10 08889D0864C8087032E09591942108609600E8C9871C88008E1000004000000100200000800000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzothiazin e-6-carboxamide;formic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-oxo-4H-1,4-benzothiazin e-6-carboxamide;formic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzothiazin e-6-carboxamide;formic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxidanylidene-4H-1,4-be nzothiazine-6-carboxamide;methanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[(1-ethylpyrrolidin-2-yl)methyl]-3-keto-4H-1,4-benzothiazi ne-6-carboxamide;formic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C16H21N3O2S.CH2O2/c1-2-19-7-3-4-12(19)9-17-16(21)11 -5-6-14-13(8-11)18-15(20)10-22-14;2-1-3/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,21)( H,18,20);1H,(H,2,3)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "LTEADTITZAMZJB-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 365140927, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C17H23N3O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 36544722, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SCC(=O)N3.C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SCC(=O)N3.C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 124, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 365140927, 10, -6 } } }, count { heavy-atom 25, 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 2, tautomers 6 } }