PC-Compounds ::= { { id { id cid 51378328 }, 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 }, 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, h }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 9, 12, 10, 11, 19, 7, 12, 29, 9, 21, 35, 12, 19, 14, 15, 9, 18, 19, 16, 17, 13, 27, 28, 22, 23, 16, 30, 17, 31, 32, 33, 20, 34, 21, 36, 37, 24, 38, 25, 39, 26, 40, 26, 41, 42 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 4666, 10, -3 }, { 98622, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 55321, 10, -4 }, { 115942, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 124603, 10, -4 }, { 115942, 10, -4 }, { 133263, 10, -4 }, { 124603, 10, -4 }, { 133263, 10, -4 }, { 103297, 10, -4 }, { 111267, 10, -4 }, { 63981, 10, -4 }, { 67272, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 124603, 10, -4 }, { 110573, 10, -4 }, { 138632, 10, -4 }, { 124603, 10, -4 }, { 138632, 10, -4 } }, y { { -14227, 10, -4 }, { 5773, 10, -4 }, { 15773, 10, -4 }, { -14227, 10, -4 }, { -14574, 10, -4 }, { 773, 10, -4 }, { -9227, 10, -4 }, { 773, 10, -4 }, { -9227, 10, -4 }, { 773, 10, -4 }, { 773, 10, -4 }, { -9227, 10, -4 }, { 5773, 10, -4 }, { 773, 10, -4 }, { -14227, 10, -4 }, { 5773, 10, -4 }, { -9227, 10, -4 }, { 612, 10, -3 }, { 5773, 10, -4 }, { 981, 10, -4 }, { -9435, 10, -4 }, { 773, 10, -4 }, { 15773, 10, -4 }, { 5773, 10, -4 }, { 20773, 10, -4 }, { 15773, 10, -4 }, { -3976, 10, -4 }, { -3976, 10, -4 }, { -20427, 10, -4 }, { 3873, 10, -4 }, { -20427, 10, -4 }, { 11973, 10, -4 }, { -12327, 10, -4 }, { 12319, 10, -4 }, { -20773, 10, -4 }, { 4102, 10, -4 }, { -12556, 10, -4 }, { -5427, 10, -4 }, { 18873, 10, -4 }, { 2673, 10, -4 }, { 26973, 10, -4 }, { 18873, 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, 8, 10, 10, 13, 13, 14, 15, 18, 20, 22, 23, 24, 25 }, aid2 { 9, 12, 9, 21, 12, 19, 14, 15, 9, 18, 19, 16, 17, 22, 23, 16, 17, 20, 21, 24, 25, 26, 26 } } } } } }, charge 1, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 513, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30004000000000000000000000000000000000003C60 8100000000000081D000001E04100000000C0CE1DA063DC792C99408A8023577740082DA21752A 3009D9B13E6CD80C26FAE4FD9B8639A8E4D011C8E9C7B8C1200E00400000000000000080000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-benzyloxyanilino)pyrido[3,2-e][1,3]thiazin-8-ium-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-phenylmethoxyanilino)-4-pyrido[3,2-e][1,3]thiazin-8-i umone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-phenylmethoxyanilino)pyrido[3,2-e][1,3]thiazin-8-ium- 4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-phenylmethoxyanilino)pyrido[3,2-e][1,3]thiazin-8-ium- 4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(4-phenylmethoxyphenyl)amino]pyrido[3,2-e][1,3]thiazin- 8-ium-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-benzoxyanilino)pyrido[3,2-e][1,3]thiazin-8-ium-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H15N3O2S/c24-18-17-7-4-12-21-19(17)26-20(23-18 )22-15-8-10-16(11-9-15)25-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,23,24)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZKBCZWVZUYRBJL-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 41, 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 "362.09632294" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H16N3O2S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)COC2=CC=C(C=C2)NC3=NC(=O)C4=C(S3)[NH+]=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)COC2=CC=C(C=C2)NC3=NC(=O)C4=C(S3)[NH+]=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 901, 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 "362.09632294" } }, 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 -1 } } }