PC-Compound ::= { id { id cid 1258664 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 16, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 15, 17, 8, 9, 20, 7, 15, 33, 15, 20, 17, 26, 11, 12, 13, 14, 10, 27, 28, 18, 19, 13, 29, 14, 30, 31, 32, 17, 20, 21, 22, 34, 23, 35, 25, 36, 24, 37, 24, 38, 39, 26, 40, 41 }, order { single, single, single, single, double, single, single, single, double, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, 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, 37, 38, 39, 40, 41 }, conformers { { x { { 106603, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 124202, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 124202, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 133263, 10, -4 }, { 133263, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 124131, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 13862, 10, -3 }, { 13862, 10, -3 } }, y { { 144, 10, -2 }, { -56, 10, -2 }, { -156, 10, -2 }, { 144, 10, -2 }, { -6, 10, -2 }, { 14747, 10, -4 }, { 94, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -56, 10, -2 }, { 144, 10, -2 }, { -6, 10, -2 }, { 94, 10, -2 }, { -56, 10, -2 }, { 94, 10, -2 }, { -6, 10, -2 }, { 94, 10, -2 }, { -6, 10, -2 }, { -156, 10, -2 }, { -56, 10, -2 }, { -5947, 10, -4 }, { -56, 10, -2 }, { -206, 10, -2 }, { -156, 10, -2 }, { -808, 10, -4 }, { 9608, 10, -4 }, { 4149, 10, -4 }, { 4149, 10, -4 }, { 206, 10, -2 }, { -37, 10, -2 }, { 125, 10, -2 }, { -118, 10, -2 }, { 206, 10, -2 }, { 56, 10, -2 }, { -187, 10, -2 }, { -12146, 10, -4 }, { -25, 10, -2 }, { -268, 10, -2 }, { -187, 10, -2 }, { -3929, 10, -4 }, { 12729, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 12, 16, 16, 16, 18, 19, 21, 22, 23, 25 }, aid2 { 15, 17, 15, 20, 17, 26, 11, 12, 13, 14, 18, 19, 13, 14, 17, 20, 21, 22, 23, 25, 24, 24, 26 } } } } } }, 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 { 513, 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 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 '00000371C07B30004000000000000000000000000000000000003C6081 00000000000081D000001E04100000000C0CE1DA063DC792C81408A8023577740082D821752A30 09D8313E6CD80C26FAE4FD9B8639A8E4D011C8E9C7B8C1200E0040000000000000008000000000 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 "2-(4-benzyloxyanilino)pyrido[3,2-e][1,3]thiazin-4-one" }, { 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-(4-phenylmethoxyanilino)-4-pyrido[3,2-e][1,3]thiazinone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(4-phenylmethoxyanilino)pyrido[3,2-e][1,3]thiazin-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[(4-phenylmethoxyphenyl)amino]pyrido[3,2-e][1,3]thiazin-4- one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(4-benzoxyanilino)pyrido[3,2-e][1,3]thiazin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C20H15N3O2S/c24-18-17-7-4-12-21-19(17)26-20(23-18)2 2-15-8-10-16(11-9-15)25-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "ZKBCZWVZUYRBJL-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 { 39, 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 { 361088498, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C20H15N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 361417, 10, -3 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C(C=C1)COC2=CC=C(C=C2)NC3=NC(=O)C4=C(S3)N=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C(C=C1)COC2=CC=C(C=C2)NC3=NC(=O)C4=C(S3)N=CC=C4" }, { 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 { 889, 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 { 361088498, 10, -6 } } }, count { heavy-atom 26, 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 } }