PC-Compounds ::= { { id { id cid 17587941 }, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { s, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 14, 14, 14, 15, 15, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 21, 18, 27, 19, 28, 24, 29, 13, 25, 30, 9, 13, 35, 12, 16, 10, 31, 32, 15, 17, 12, 13, 33, 34, 21, 16, 22, 23, 18, 36, 20, 37, 19, 20, 38, 39, 24, 40, 26, 41, 25, 26, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 70168, 10, -4 }, { 49836, 10, -4 }, { 29945, 10, -4 }, { 44757, 10, -4 }, { 65212, 10, -4 }, { 62078, 10, -4 }, { 49389, 10, -4 }, { 53987, 10, -4 }, { 53457, 10, -4 }, { 47579, 10, -4 }, { 512, 10, -2 }, { 57078, 10, -4 }, { 55267, 10, -4 }, { 62078, 10, -4 }, { 51646, 10, -4 }, { 62078, 10, -4 }, { 37634, 10, -4 }, { 45768, 10, -4 }, { 35823, 10, -4 }, { 31756, 10, -4 }, { 67078, 10, -4 }, { 53417, 10, -4 }, { 70738, 10, -4 }, { 53417, 10, -4 }, { 62078, 10, -4 }, { 70738, 10, -4 }, { 59781, 10, -4 }, { 2, 10, 0 }, { 36097, 10, -4 }, { 70738, 10, -4 }, { 58597, 10, -4 }, { 57764, 10, -4 }, { 4606, 10, -3 }, { 46893, 10, -4 }, { 43223, 10, -4 }, { 57812, 10, -4 }, { 35112, 10, -4 }, { 2559, 10, -3 }, { 70722, 10, -4 }, { 48048, 10, -4 }, { 76107, 10, -4 }, { 76107, 10, -4 }, { 60429, 10, -4 }, { 65947, 10, -4 }, { 59133, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 39197, 10, -4 }, { 30728, 10, -4 }, { 32997, 10, -4 }, { 67638, 10, -4 }, { 76107, 10, -4 }, { 73838, 10, -4 } }, y { { -1429, 10, -3 }, { 64123, 10, -4 }, { 62032, 10, -4 }, { -50168, 10, -4 }, { 13491, 10, -4 }, { -60168, 10, -4 }, { 20536, 10, -4 }, { -1429, 10, -3 }, { 29672, 10, -4 }, { 37762, 10, -4 }, { 331, 10, -3 }, { -478, 10, -3 }, { 12446, 10, -4 }, { -30168, 10, -4 }, { 46897, 10, -4 }, { -20168, 10, -4 }, { 36716, 10, -4 }, { 54987, 10, -4 }, { 53942, 10, -4 }, { 44807, 10, -4 }, { -478, 10, -3 }, { -35168, 10, -4 }, { -35168, 10, -4 }, { -45168, 10, -4 }, { -50168, 10, -4 }, { -45168, 10, -4 }, { 65168, 10, -4 }, { 60987, 10, -4 }, { -45168, 10, -4 }, { -65168, 10, -4 }, { 26205, 10, -4 }, { 34132, 10, -4 }, { 6777, 10, -4 }, { -1149, 10, -4 }, { 19888, 10, -4 }, { 47545, 10, -4 }, { 31052, 10, -4 }, { 44158, 10, -4 }, { 236, 10, -4 }, { -32068, 10, -4 }, { -32068, 10, -4 }, { -48268, 10, -4 }, { 59002, 10, -4 }, { 65816, 10, -4 }, { 71334, 10, -4 }, { 67153, 10, -4 }, { 60339, 10, -4 }, { 54821, 10, -4 }, { -39799, 10, -4 }, { -42068, 10, -4 }, { -50538, 10, -4 }, { -70538, 10, -4 }, { -68268, 10, -4 }, { -59799, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 10, 10, 12, 14, 14, 15, 17, 18, 19, 22, 23, 24, 25 }, aid2 { 16, 21, 12, 16, 15, 17, 21, 22, 23, 18, 20, 19, 20, 24, 26, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 54, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 9 }, { 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 "2021.10.14" }, value binary '00000371E07B38004000000000000000000000000001600000003060 0000000000000001D000001E04100000000C0CC5DE06B28792C81408AC032572540082F8A0612A 380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0120E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethoxyphenyl) thiazol-4-yl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethoxyphenyl) -4-thiazolyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethoxy phenyl)-1,3-thiazol-4-yl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethoxyphenyl) -1,3-thiazol-4-yl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethoxyphenyl) -1,3-thiazol-4-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-veratryl-acetami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H24N2O5S/c1-26-17-7-5-14(9-19(17)28-3)12-23-21 (25)11-16-13-30-22(24-16)15-6-8-18(27-2)20(10-15)29-4/h5-10,13H,11-12H2,1-4H3, (H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LRXKHTAKPHODRO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "428.14059304" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H24N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "428.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 107, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "428.14059304" } }, count { heavy-atom 30, 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 2 } } }