PC-Compound ::= { id { id cid 2089475 }, 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 }, element { s, s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 25, 25, 25 }, aid2 { 17, 20, 10, 24, 21, 25, 16, 16, 17, 31, 11, 17, 12, 24, 13, 14, 16, 11, 18, 19, 12, 13, 20, 15, 26, 15, 27, 28, 22, 29, 23, 30, 32, 22, 23, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 8044, 10, -3 }, { 134249, 10, -4 }, { 25878, 10, -4 }, { 98806, 10, -4 }, { 90146, 10, -4 }, { 7235, 10, -3 }, { 134249, 10, -4 }, { 107466, 10, -4 }, { 55714, 10, -4 }, { 124787, 10, -4 }, { 65659, 10, -4 }, { 124787, 10, -4 }, { 116127, 10, -4 }, { 107466, 10, -4 }, { 116127, 10, -4 }, { 98806, 10, -4 }, { 81486, 10, -4 }, { 49836, 10, -4 }, { 51646, 10, -4 }, { 70659, 10, -4 }, { 35823, 10, -4 }, { 3989, 10, -3 }, { 41701, 10, -4 }, { 140085, 10, -4 }, { 2, 10, 0 }, { 116127, 10, -4 }, { 102097, 10, -4 }, { 116127, 10, -4 }, { 52357, 10, -4 }, { 5529, 10, -3 }, { 90146, 10, -4 }, { 68137, 10, -4 }, { 36246, 10, -4 }, { 39179, 10, -4 }, { 146285, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 } }, y { { 13933, 10, -4 }, { 2035, 10, -4 }, { 3171, 10, -4 }, { 13988, 10, -4 }, { -1012, 10, -4 }, { -8, 10, -3 }, { -1406, 10, -3 }, { -1012, 10, -4 }, { 6307, 10, -4 }, { -1012, 10, -4 }, { 7352, 10, -4 }, { -11012, 10, -4 }, { 3988, 10, -4 }, { -11012, 10, -4 }, { -16012, 10, -4 }, { 3988, 10, -4 }, { 3988, 10, -4 }, { 14397, 10, -4 }, { -2829, 10, -4 }, { 16012, 10, -4 }, { 4216, 10, -4 }, { 13352, 10, -4 }, { -3874, 10, -4 }, { -6012, 10, -4 }, { 11261, 10, -4 }, { 10188, 10, -4 }, { -14112, 10, -4 }, { -22212, 10, -4 }, { 20061, 10, -4 }, { -7845, 10, -4 }, { -7212, 10, -4 }, { 21676, 10, -4 }, { 18367, 10, -4 }, { -9538, 10, -4 }, { -6012, 10, -4 }, { 14905, 10, -4 }, { 16277, 10, -4 }, { 7617, 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 }, aid1 { 1, 1, 2, 2, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 14, 18, 19, 21, 21 }, aid2 { 17, 20, 10, 24, 11, 17, 12, 24, 13, 14, 18, 19, 12, 13, 20, 15, 15, 22, 23, 22, 23 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 473, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371C07B3000600000000000000000000000000162C00000306000 00000000005801FC00001E04100000000C0C85DE06B7D7B2C81408AC032573740083F8A9752A39 49D83D3E6CD88C26B2E4BD9B8431286CC11348E9A798D9839E2800008000000100500001000000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-(4-methoxyphenyl)thiazol-2-yl]-1,3-benzothiazole-6-carb oxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-(4-methoxyphenyl)-2-thiazolyl]-1,3-benzothiazole-6-carb oxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6 -carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6 -carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-(4-methoxyphenyl)thiazol-2-yl]-1,3-benzothiazole-6-carb oxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C18H13N3O2S2/c1-23-13-5-2-11(3-6-13)15-9-24-18(20-1 5)21-17(22)12-4-7-14-16(8-12)25-10-19-14/h2-10H,1H3,(H,20,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "GGXOUIMMJRIXBU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 367044919, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H13N3O2S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 36744472, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC4=C(C=C3)N=CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC4=C(C=C3)N=CS4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 121, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 367044919, 10, -6 } } }, count { heavy-atom 25, 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 } }