PC-Compounds ::= { { id { id cid 61336849 }, 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, 6, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19 }, aid2 { 8, 13, 15, 19, 16, 19, 7, 28, 29, 8, 11, 7, 9, 10, 20, 8, 21, 22, 23, 24, 25, 26, 27, 12, 13, 14, 17, 30, 15, 31, 16, 18, 18, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 6, bottom 8, below 21, parity any, type tetrahedral } }, 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 { { 48958, 10, -4 }, { 95228, 10, -4 }, { 95228, 10, -4 }, { 28135, 10, -4 }, { 50649, 10, -4 }, { 29945, 10, -4 }, { 34013, 10, -4 }, { 43958, 10, -4 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 59785, 10, -4 }, { 68445, 10, -4 }, { 58739, 10, -4 }, { 77105, 10, -4 }, { 85765, 10, -4 }, { 85765, 10, -4 }, { 68445, 10, -4 }, { 77105, 10, -4 }, { 101064, 10, -4 }, { 36111, 10, -4 }, { 36534, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 30807, 10, -4 }, { 39467, 10, -4 }, { 40839, 10, -4 }, { 21969, 10, -4 }, { 30657, 10, -4 }, { 63347, 10, -4 }, { 77105, 10, -4 }, { 63076, 10, -4 }, { 77105, 10, -4 }, { 105672, 10, -4 }, { 105672, 10, -4 } }, y { { 13988, 10, -4 }, { 11, 10, -4 }, { -16084, 10, -4 }, { 12372, 10, -4 }, { -2104, 10, -4 }, { -4853, 10, -4 }, { 4282, 10, -4 }, { 5328, 10, -4 }, { -5898, 10, -4 }, { -12943, 10, -4 }, { 1964, 10, -4 }, { -3036, 10, -4 }, { 11909, 10, -4 }, { 1964, 10, -4 }, { -3036, 10, -4 }, { -13036, 10, -4 }, { -13036, 10, -4 }, { -18036, 10, -4 }, { -8036, 10, -4 }, { -4205, 10, -4 }, { 9946, 10, -4 }, { 268, 10, -4 }, { -6546, 10, -4 }, { -12064, 10, -4 }, { -16588, 10, -4 }, { -17959, 10, -4 }, { -9299, 10, -4 }, { 11724, 10, -4 }, { 18036, 10, -4 }, { 16057, 10, -4 }, { 8164, 10, -4 }, { -16136, 10, -4 }, { -24236, 10, -4 }, { -12184, 10, -4 }, { -3889, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 7, 11, 12, 12, 14, 15, 16, 17 }, aid2 { 8, 13, 8, 11, 4, 13, 14, 17, 15, 16, 18, 18 } } } } } }, 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 { 316, 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 '00000371E07330004000000000000000000000000001624000003000 0000000000004801C000001E04100000000D2CC5DE07B28F92481408A4032462440082F8A0612A 380888B436AC981D66A2A4B11BB4302A64D011AEA807B0D0B30E20000100000040004000020000 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-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-methyl-propan-1 -amine" }, { 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-[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]-2-methyl-1-propan amine" }, { 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-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylprop an-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 "1-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylprop an-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 "1-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methyl-pro pan-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 "[1-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-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/c1-8(2)13(15)14-16-10(6-19-14)9-3-4-1 1-12(5-9)18-7-17-11/h3-6,8,13H,7,15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AYHDYMHNAXGXOU-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 "CC(C)C(C1=NC(=CS1)C2=CC3=C(C=C2)OCO3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C(C1=NC(=CS1)C2=CC3=C(C=C2)OCO3)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 { 856, 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 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }