PC-Compounds ::= { { id { id cid 64482355 }, 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, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 9, 18, 12, 16, 14, 16, 6, 7, 23, 9, 17, 9, 10, 20, 8, 21, 22, 11, 13, 24, 25, 26, 12, 27, 14, 15, 28, 15, 29, 30, 31, 18, 19, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 9, bottom 10, 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 { { 44727, 10, -4 }, { 107196, 10, -4 }, { 107196, 10, -4 }, { 63092, 10, -4 }, { 36636, 10, -4 }, { 54432, 10, -4 }, { 71753, 10, -4 }, { 80413, 10, -4 }, { 45772, 10, -4 }, { 54432, 10, -4 }, { 89073, 10, -4 }, { 97734, 10, -4 }, { 80413, 10, -4 }, { 97734, 10, -4 }, { 89073, 10, -4 }, { 113032, 10, -4 }, { 29945, 10, -4 }, { 34945, 10, -4 }, { 2, 10, 0 }, { 54432, 10, -4 }, { 75738, 10, -4 }, { 67768, 10, -4 }, { 63092, 10, -4 }, { 60632, 10, -4 }, { 54432, 10, -4 }, { 48232, 10, -4 }, { 89073, 10, -4 }, { 75044, 10, -4 }, { 89073, 10, -4 }, { 11764, 10, -3 }, { 11764, 10, -3 }, { 32424, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 } }, y { { -9945, 10, -4 }, { 3047, 10, -4 }, { -13047, 10, -4 }, { -0, 10, 0 }, { 4067, 10, -4 }, { 5, 10, -1 }, { 5, 10, -1 }, { 0, 10, 0 }, { -0, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { 0, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { -3364, 10, -4 }, { -12024, 10, -4 }, { -2319, 10, -4 }, { -12, 10, -2 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -62, 10, -2 }, { 15, 10, -1 }, { 212, 10, -2 }, { 15, 10, -1 }, { 112, 10, -2 }, { -131, 10, -2 }, { -212, 10, -2 }, { -9147, 10, -4 }, { -853, 10, -4 }, { -17688, 10, -4 }, { 3847, 10, -4 }, { -1671, 10, -4 }, { -8485, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 8, 8, 11, 12, 13, 14, 17 }, aid2 { 9, 18, 9, 17, 10, 11, 13, 12, 14, 15, 15, 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 { 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 380888943EAC881D6622A4B11BB4302A64D011AEA807B0D0120E20000100000040004000020000 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-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylthiazol-2-yl)eth anamine" }, { 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-(1,3-benzodioxol-5-ylmethyl)-1-(4-methyl-2-thiazolyl)eth anamine" }, { 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-(1,3-benzodioxol-5-ylmethyl)-1-(4-methyl-1,3-thia zol-2-yl)ethanamine" }, { 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-(1,3-benzodioxol-5-ylmethyl)-1-(4-methyl-1,3-thiazol-2-y l)ethanamine" }, { 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-(1,3-benzodioxol-5-ylmethyl)-1-(4-methyl-1,3-thiazol-2-y l)ethanamine" }, { 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-methylthiazol-2-yl)ethyl-piperonyl-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/c1-9-7-19-14(16-9)10(2)15-6-11-3-4-12 -13(5-11)18-8-17-12/h3-5,7,10,15H,6,8H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BMTPJRNVYXGTEK-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 { 25, 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 "CC1=CSC(=N1)C(C)NCC2=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 "CC1=CSC(=N1)C(C)NCC2=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 } } }