PC-Compounds ::= { { id { id cid 17587082 }, 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 }, element { s, 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, 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, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 12, 12, 14, 14, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 17, 20, 15, 26, 16, 27, 13, 25, 28, 8, 13, 33, 11, 17, 9, 29, 30, 12, 14, 11, 13, 31, 32, 20, 15, 34, 19, 35, 16, 19, 18, 21, 22, 36, 37, 23, 38, 24, 39, 25, 40, 25, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { 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, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 96448, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 107718, 10, -4 }, { 63301, 10, -4 }, { 81667, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 91448, 10, -4 }, { 95516, 10, -4 }, { 3732, 10, -3 }, { 89757, 10, -4 }, { 89638, 10, -4 }, { 105461, 10, -4 }, { 93705, 10, -4 }, { 109528, 10, -4 }, { 103651, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 117663, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 57932, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 91046, 10, -4 }, { 83472, 10, -4 }, { 109105, 10, -4 }, { 90061, 10, -4 }, { 115695, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 117015, 10, -4 }, { 123829, 10, -4 }, { 118311, 10, -4 } }, y { { -11058, 10, -4 }, { 52306, 10, -4 }, { 42306, 10, -4 }, { 12306, 10, -4 }, { -5626, 10, -3 }, { 12306, 10, -4 }, { -1764, 10, -3 }, { 22306, 10, -4 }, { 27306, 10, -4 }, { -2694, 10, -4 }, { -7694, 10, -4 }, { 37306, 10, -4 }, { 7306, 10, -4 }, { 22306, 10, -4 }, { 42306, 10, -4 }, { 37306, 10, -4 }, { -19719, 10, -4 }, { -28854, 10, -4 }, { 27306, 10, -4 }, { -3627, 10, -4 }, { -36944, 10, -4 }, { -29899, 10, -4 }, { -4608, 10, -3 }, { -39035, 10, -4 }, { -47125, 10, -4 }, { 57306, 10, -4 }, { 37306, 10, -4 }, { -57306, 10, -4 }, { 21229, 10, -4 }, { 28132, 10, -4 }, { -1618, 10, -4 }, { -852, 10, -3 }, { 9206, 10, -4 }, { 40406, 10, -4 }, { 16106, 10, -4 }, { 24206, 10, -4 }, { 2438, 10, -4 }, { -36296, 10, -4 }, { -24883, 10, -4 }, { -51096, 10, -4 }, { -39683, 10, -4 }, { 51936, 10, -4 }, { 60406, 10, -4 }, { 62675, 10, -4 }, { 42675, 10, -4 }, { 34206, 10, -4 }, { 31936, 10, -4 }, { -63472, 10, -4 }, { -57954, 10, -4 }, { -5114, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 9, 9, 11, 12, 14, 15, 16, 18, 18, 21, 22, 23, 24 }, aid2 { 17, 20, 11, 17, 12, 14, 20, 15, 19, 16, 19, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 487, 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 "2021.10.14" }, value ival 6 }, { 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 8 }, { 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-(4-methoxyphenyl)thia zol-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-(4-methoxyphenyl)-4-t hiazolyl]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-(4-methoxyphen yl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)thiazol-4-yl]-N-veratryl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H22N2O4S/c1-25-17-7-5-15(6-8-17)21-23-16(13-28 -21)11-20(24)22-12-14-4-9-18(26-2)19(10-14)27-3/h4-10,13H,11-12H2,1-3H3,(H,22, 24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IUYZFVXUKXDFMH-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 { 33, 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 "398.13002836" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H22N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC(=C(C=C3)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=CC=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC(=C(C=C3)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 { 979, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.13002836" } }, count { heavy-atom 28, 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 } } }