PC-Compounds ::= { { id { id cid 64542685 }, 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, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19 }, aid2 { 10, 12, 13, 19, 15, 19, 6, 11, 21, 7, 10, 7, 8, 20, 12, 22, 23, 24, 10, 14, 16, 18, 25, 26, 27, 14, 15, 28, 17, 17, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 20, 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 { { 49716, 10, -4 }, { 94295, 10, -4 }, { 94295, 10, -4 }, { 34013, 10, -4 }, { 57807, 10, -4 }, { 43958, 10, -4 }, { 48025, 10, -4 }, { 49836, 10, -4 }, { 67512, 10, -4 }, { 58852, 10, -4 }, { 29945, 10, -4 }, { 43025, 10, -4 }, { 84833, 10, -4 }, { 76172, 10, -4 }, { 84833, 10, -4 }, { 67512, 10, -4 }, { 76172, 10, -4 }, { 2, 10, 0 }, { 100131, 10, -4 }, { 41436, 10, -4 }, { 30368, 10, -4 }, { 54852, 10, -4 }, { 5348, 10, -3 }, { 4482, 10, -3 }, { 35961, 10, -4 }, { 29513, 10, -4 }, { 36859, 10, -4 }, { 76172, 10, -4 }, { 62143, 10, -4 }, { 76172, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 10474, 10, -3 }, { 10474, 10, -3 } }, y { { -1026, 10, -3 }, { -8146, 10, -4 }, { -2424, 10, -3 }, { 16012, 10, -4 }, { 3752, 10, -4 }, { 14967, 10, -4 }, { 5831, 10, -4 }, { 23057, 10, -4 }, { -11193, 10, -4 }, { -6193, 10, -4 }, { 25148, 10, -4 }, { -2829, 10, -4 }, { -11193, 10, -4 }, { -6193, 10, -4 }, { -21193, 10, -4 }, { -21193, 10, -4 }, { -26193, 10, -4 }, { 26193, 10, -4 }, { -16193, 10, -4 }, { 20631, 10, -4 }, { 10996, 10, -4 }, { 19413, 10, -4 }, { 28073, 10, -4 }, { 26701, 10, -4 }, { 26648, 10, -4 }, { 31332, 10, -4 }, { -3477, 10, -4 }, { 7, 10, -4 }, { -24293, 10, -4 }, { -32393, 10, -4 }, { 32359, 10, -4 }, { 26841, 10, -4 }, { 20027, 10, -4 }, { -2034, 10, -3 }, { -12046, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 7, 9, 9, 13, 13, 15, 16 }, aid2 { 10, 12, 7, 10, 8, 12, 14, 16, 14, 15, 17, 17 } } } } } }, 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 { 305, 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 4 }, { 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 0000000000004801C000001E04100000000C2CC5DE07B28F92C81408A4032462440082F8A0612A 380888B43EAC981D66A2A4B11BB4302A64D011AEA807B0D0120E20000100000040004000020000 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-ethyl-ethanamine" }, { 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-ethylethanamine" }, { 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-eth ylethanamine" }, { 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-ethylethan 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-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethyl-etha namine" }, { 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-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]ethyl-ethyl-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/c1-3-15-9(2)11-7-19-14(16-11)10-4-5-1 2-13(6-10)18-8-17-12/h4-7,9,15H,3,8H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DEKLGQMICBKBCN-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 { 26, 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 "CCNC(C)C1=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 "CCNC(C)C1=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 "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 } } }