PC-Compounds ::= { { id { id cid 57412038 }, 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 }, element { s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 15, 15, 17, 17, 18, 18, 20, 21, 21, 21 }, aid2 { 9, 16, 14, 19, 21, 14, 15, 25, 10, 16, 16, 29, 30, 19, 20, 11, 12, 14, 10, 11, 13, 22, 13, 23, 24, 17, 18, 19, 26, 20, 27, 28, 31, 32, 33 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 90084, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 90084, 10, -4 }, { 10592, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 9592, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 10902, 10, -3 }, { 10902, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -6953, 10, -4 }, { 5, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { -23047, 10, -4 }, { -15, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -15, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 25, 10, -1 }, { 12, 10, -2 }, { -231, 10, -2 }, { -312, 10, -2 }, { -162, 10, -2 }, { 81, 10, -2 }, { -162, 10, -2 }, { -81, 10, -2 }, { -20369, 10, -4 }, { -9631, 10, -4 }, { 30369, 10, -4 }, { 281, 10, -2 }, { 19631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 7, 7, 8, 8, 9, 9, 10, 12, 15, 15, 17, 18 }, aid2 { 9, 16, 10, 16, 19, 20, 11, 12, 10, 11, 13, 13, 17, 18, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 384, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C073B0004000000000000000000000000001600000003C40 0000000000005801FC00001E04100000000C08C1DE063FD5B2C81408AC033577740083F8A9752A 3948D83D3E6CD88C26F2E4F5DB84352866D41BC8E9A79899009E08000080000001001000010000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-N-(2-methoxy-4-pyridyl)-1,3-benzothiazole-6-carbox amide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-N-(2-methoxy-4-pyridinyl)-1,3-benzothiazole-6-carb oxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-N-(2-methoxypyridin-4-yl)-1,3-benzothiazole -6-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-N-(2-methoxypyridin-4-yl)-1,3-benzothiazole-6-carb oxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-azanyl-N-(2-methoxypyridin-4-yl)-1,3-benzothiazole-6-car boxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-N-(2-methoxy-4-pyridyl)-1,3-benzothiazole-6-carbox amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H12N4O2S/c1-20-12-7-9(4-5-16-12)17-13(19)8-2-3 -10-11(6-8)21-14(15)18-10/h2-7H,1H3,(H2,15,18)(H,16,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UOMNLTBYMZCQDC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 21, 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 "300.06809681" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H12N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "300.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=NC=CC(=C1)NC(=O)C2=CC3=C(C=C2)N=C(S3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=NC=CC(=C1)NC(=O)C2=CC3=C(C=C2)N=C(S3)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 118, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "300.06809681" } }, count { heavy-atom 21, 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 } } }