PC-Compounds ::= { { id { id cid 62545158 }, 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 }, element { s, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19 }, aid2 { 11, 17, 12, 19, 13, 19, 6, 7, 26, 10, 11, 9, 20, 21, 11, 22, 23, 10, 14, 15, 18, 24, 25, 17, 13, 14, 16, 27, 16, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, 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, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 47092, 10, -4 }, { 98362, 10, -4 }, { 98362, 10, -4 }, { 3808, 10, -3 }, { 61874, 10, -4 }, { 34013, 10, -4 }, { 48025, 10, -4 }, { 7158, 10, -3 }, { 24067, 10, -4 }, { 62919, 10, -4 }, { 52092, 10, -4 }, { 889, 10, -2 }, { 889, 10, -2 }, { 8024, 10, -3 }, { 7158, 10, -3 }, { 8024, 10, -3 }, { 53784, 10, -4 }, { 2, 10, 0 }, { 104198, 10, -4 }, { 40028, 10, -4 }, { 3358, 10, -3 }, { 54041, 10, -4 }, { 47593, 10, -4 }, { 18052, 10, -4 }, { 245, 10, -2 }, { 34436, 10, -4 }, { 8024, 10, -3 }, { 6621, 10, -3 }, { 8024, 10, -3 }, { 52495, 10, -4 }, { 25664, 10, -4 }, { 17478, 10, -4 }, { 14336, 10, -4 }, { 108807, 10, -4 }, { 108807, 10, -4 } }, y { { -7397, 10, -4 }, { -12713, 10, -4 }, { -28808, 10, -4 }, { 11444, 10, -4 }, { -815, 10, -4 }, { 2058, 10, -3 }, { 10399, 10, -4 }, { -15761, 10, -4 }, { 21625, 10, -4 }, { -10761, 10, -4 }, { 1264, 10, -4 }, { -15761, 10, -4 }, { -25761, 10, -4 }, { -10761, 10, -4 }, { -25761, 10, -4 }, { -30761, 10, -4 }, { -14828, 10, -4 }, { 30761, 10, -4 }, { -20761, 10, -4 }, { 2208, 10, -3 }, { 26765, 10, -4 }, { 11899, 10, -4 }, { 16584, 10, -4 }, { 20125, 10, -4 }, { 1544, 10, -3 }, { 6429, 10, -4 }, { -4561, 10, -4 }, { -28861, 10, -4 }, { -36961, 10, -4 }, { -20892, 10, -4 }, { 33282, 10, -4 }, { 36425, 10, -4 }, { 28239, 10, -4 }, { -24908, 10, -4 }, { -16613, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 8, 8, 10, 12, 12, 13, 15 }, aid2 { 11, 17, 10, 11, 14, 15, 17, 13, 14, 16, 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 { 293, 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 5 }, { 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 '00000371E07330004000000000000000000000000001624000003000 0000000000004801C000001E04100000000C0CC5DE07B28F92C81408A4032462440082F8A0612A 380888B43EAC981D66A2A4B11BB4302A64D011AEA807B0D0B30E20000100000040004000020000 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 "N-[[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]methyl]propan-1-a mine" }, { 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 "N-[[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]methyl]-1-propana mine" }, { 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 "N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methy l]propan-1-amine" }, { 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 "N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]propa n-1-amine" }, { 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 "N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]propa n-1-amine" }, { 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 "[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]methyl-propyl-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/C14H16N2O2S/c1-2-5-15-7-14-16-11(8-19-14)10-3-4-1 2-13(6-10)18-9-17-12/h3-4,6,8,15H,2,5,7,9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XLQKFDQMMSAEFH-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 { 27, 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 "276.09324893" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H16N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "276.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCNCC1=NC(=CS1)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 "CCCNCC1=NC(=CS1)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 "276.09324893" } }, count { heavy-atom 19, 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 } } }