PC-Compounds ::= { { id { id cid 61280300 }, 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 }, element { s, o, o, n, n, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 10, 16, 7, 15, 8, 15, 10, 12, 14, 17, 26, 9, 10, 11, 8, 9, 13, 18, 13, 19, 14, 16, 20, 21, 22, 23, 24, 25, 27, 28, 29 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 39771, 10, -4 }, { 8435, 10, -3 }, { 8435, 10, -3 }, { 47861, 10, -4 }, { 24067, 10, -4 }, { 57567, 10, -4 }, { 74888, 10, -4 }, { 74888, 10, -4 }, { 66227, 10, -4 }, { 48907, 10, -4 }, { 57567, 10, -4 }, { 3808, 10, -3 }, { 66227, 10, -4 }, { 34013, 10, -4 }, { 90186, 10, -4 }, { 3308, 10, -3 }, { 2, 10, 0 }, { 66227, 10, -4 }, { 52198, 10, -4 }, { 66227, 10, -4 }, { 40028, 10, -4 }, { 3358, 10, -3 }, { 94794, 10, -4 }, { 94794, 10, -4 }, { 26914, 10, -4 }, { 20423, 10, -4 }, { 25664, 10, -4 }, { 17478, 10, -4 }, { 14336, 10, -4 } }, y { { -9738, 10, -4 }, { -7623, 10, -4 }, { -23718, 10, -4 }, { 4275, 10, -4 }, { 16535, 10, -4 }, { -1067, 10, -3 }, { -1067, 10, -3 }, { -2067, 10, -3 }, { -567, 10, -3 }, { -567, 10, -3 }, { -2067, 10, -3 }, { 6354, 10, -4 }, { -2567, 10, -3 }, { 1549, 10, -3 }, { -1567, 10, -3 }, { -2306, 10, -4 }, { 2567, 10, -3 }, { 53, 10, -3 }, { -2377, 10, -3 }, { -3187, 10, -3 }, { 16989, 10, -4 }, { 21674, 10, -4 }, { -19818, 10, -4 }, { -11523, 10, -4 }, { -2954, 10, -4 }, { 11519, 10, -4 }, { 28192, 10, -4 }, { 31334, 10, -4 }, { 23148, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 6, 6, 7, 7, 8, 11, 12 }, aid2 { 10, 16, 10, 12, 9, 11, 8, 9, 13, 13, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 267, 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 5 }, { 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 1 }, { 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 '00000371C07330004000000000000000000000000001624000003000 0000000000004801C000001E04100000000C0CC5DE07B28F92C81408A4032462440082F8A0612A 380888B43EAC981D66A2A4B11BB4302A64C011AEA807B0D0120E20000100000040004000020000 008000000000000000'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 "1-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-methyl-methanam ine" }, { 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 "1-[2-(1,3-benzodioxol-5-yl)-4-thiazolyl]-N-methylmethanami ne" }, { 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 "1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-met hylmethanamine" }, { 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 "1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmeth anamine" }, { 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 "1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methyl-met hanamine" }, { 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-(1,3-benzodioxol-5-yl)thiazol-4-yl]methyl-methyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H12N2O2S/c1-13-5-9-6-17-12(14-9)8-2-3-10-11(4- 8)16-7-15-10/h2-4,6,13H,5,7H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HVIRGLKCXZIPHL-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 { 18, 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 "248.06194880" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H12N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "248.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNCC1=CSC(=N1)C2=CC3=C(C=C2)OCO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNCC1=CSC(=N1)C2=CC3=C(C=C2)OCO3" }, { 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 { 716, 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 "248.06194880" } }, count { heavy-atom 17, 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 } } }