PC-Compound ::= { id { id cid 1259240 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 15, 18, 18, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 13, 16, 19, 22, 17, 19, 8, 13, 24, 13, 17, 16, 21, 10, 11, 14, 15, 19, 14, 25, 15, 26, 16, 17, 18, 27, 28, 20, 29, 21, 30, 31, 23, 32, 33, 34, 35, 36 }, order { single, single, single, single, double, double, single, single, single, double, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 97942, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 115542, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115542, 10, -4 }, { 45981, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 11547, 10, -3 }, { 12996, 10, -3 }, { 12996, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 119, 10, -2 }, { -31, 10, -2 }, { -181, 10, -2 }, { -181, 10, -2 }, { 119, 10, -2 }, { -31, 10, -2 }, { 12247, 10, -4 }, { 69, 10, -2 }, { -31, 10, -2 }, { 119, 10, -2 }, { -31, 10, -2 }, { -31, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { -81, 10, -2 }, { 69, 10, -2 }, { -81, 10, -2 }, { -8447, 10, -4 }, { -81, 10, -2 }, { -3308, 10, -4 }, { 7108, 10, -4 }, { -81, 10, -2 }, { -31, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { -62, 10, -2 }, { 1, 10, 0 }, { -143, 10, -2 }, { -14646, 10, -4 }, { -6429, 10, -4 }, { 10229, 10, -4 }, { -1285, 10, -3 }, { -1285, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { -8469, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 18, 20 }, aid2 { 13, 16, 13, 17, 16, 21, 10, 11, 14, 15, 14, 15, 16, 17, 18, 20, 21 } } } } } }, 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 { 489, 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 5 }, { 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 1 }, { 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 '00000371C07B30004000000000000000000000000000000000003C4080 00000000000081C000001E04100000000C08E1DA063FC992C81408A80235F77C0082D021750A30 09D831386CD80826FAE0FD9986318864D001C8E9C798D9239E0800000000000000100000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate" }, { 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 "4-[(4-oxo-2-pyrido[3,2-e][1,3]thiazinyl)amino]benzoic acid ethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 4-[(4-oxidanylidenepyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[(4-ketopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C16H13N3O3S/c1-2-22-15(21)10-5-7-11(8-6-10)18-16-19 -13(20)12-4-3-9-17-14(12)23-16/h3-9H,2H2,1H3,(H,18,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "NOQVHYUTPNTQOK-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 { 27, 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 { 327067762, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C16H13N3O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 32735772, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1=CC=C(C=C1)NC2=NC(=O)C3=C(S2)N=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1=CC=C(C=C1)NC2=NC(=O)C3=C(S2)N=CC=C3" }, { 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 { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 327067762, 10, -6 } } }, count { heavy-atom 23, 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 5 } }