PC-Compounds ::= { { id { id cid 8713252 }, 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 }, element { s, 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, 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, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 11, 16, 17, 25, 18, 26, 12, 10, 12, 31, 8, 11, 8, 12, 27, 28, 16, 11, 14, 15, 13, 29, 30, 20, 21, 17, 32, 19, 33, 34, 18, 19, 35, 22, 36, 23, 37, 24, 38, 24, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 58412, 10, -4 }, { 33001, 10, -4 }, { 50322, 10, -4 }, { 53457, 10, -4 }, { 37634, 10, -4 }, { 42232, 10, -4 }, { 39444, 10, -4 }, { 45322, 10, -4 }, { 50322, 10, -4 }, { 41701, 10, -4 }, { 50322, 10, -4 }, { 43511, 10, -4 }, { 35823, 10, -4 }, { 41662, 10, -4 }, { 58982, 10, -4 }, { 55322, 10, -4 }, { 41662, 10, -4 }, { 50322, 10, -4 }, { 58982, 10, -4 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 24341, 10, -4 }, { 58982, 10, -4 }, { 34304, 10, -4 }, { 35137, 10, -4 }, { 46841, 10, -4 }, { 46008, 10, -4 }, { 31468, 10, -4 }, { 36292, 10, -4 }, { 64352, 10, -4 }, { 58966, 10, -4 }, { 64352, 10, -4 }, { 23356, 10, -4 }, { 46056, 10, -4 }, { 13834, 10, -4 }, { 36534, 10, -4 }, { 20423, 10, -4 }, { 27441, 10, -4 }, { 18972, 10, -4 }, { 21241, 10, -4 }, { 55882, 10, -4 }, { 64352, 10, -4 }, { 62082, 10, -4 } }, y { { -92, 10, -2 }, { -45078, 10, -4 }, { -55078, 10, -4 }, { 18582, 10, -4 }, { 25626, 10, -4 }, { -92, 10, -2 }, { 8401, 10, -4 }, { 311, 10, -4 }, { -25078, 10, -4 }, { 34762, 10, -4 }, { -15078, 10, -4 }, { 17536, 10, -4 }, { 42852, 10, -4 }, { -30078, 10, -4 }, { -30078, 10, -4 }, { 311, 10, -4 }, { -40078, 10, -4 }, { -45078, 10, -4 }, { -40078, 10, -4 }, { 41807, 10, -4 }, { 51988, 10, -4 }, { 49897, 10, -4 }, { 60078, 10, -4 }, { 59032, 10, -4 }, { -40078, 10, -4 }, { -60078, 10, -4 }, { 11868, 10, -4 }, { 3941, 10, -4 }, { 31295, 10, -4 }, { 39222, 10, -4 }, { 24978, 10, -4 }, { -26978, 10, -4 }, { -26978, 10, -4 }, { 5327, 10, -4 }, { -43178, 10, -4 }, { 36143, 10, -4 }, { 52636, 10, -4 }, { 49249, 10, -4 }, { 65742, 10, -4 }, { 64048, 10, -4 }, { -34708, 10, -4 }, { -36978, 10, -4 }, { -45447, 10, -4 }, { -65447, 10, -4 }, { -63178, 10, -4 }, { -54708, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 9, 9, 13, 13, 14, 15, 17, 18, 20, 21, 22, 23 }, aid2 { 11, 16, 8, 11, 16, 14, 15, 20, 21, 17, 19, 18, 19, 22, 23, 24, 24 } } } } } }, 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 { 445, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 7 }, { 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 '00000371E07B30004000000000000000000000000001600000003060 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-benzyl-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 "2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-(phenylmethyl)ac etamide" }, { 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-benzyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-y l]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-benzyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]aceta mide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(phenylmeth 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 "N-benzyl-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]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/C20H20N2O3S/c1-24-17-9-8-15(10-18(17)25-2)20-22-1 6(13-26-20)11-19(23)21-12-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NNMKWFMUZYQDBU-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 "368.11946368" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H20N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "368.5" }, { 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)C2=NC(=CS2)CC(=O)NCC3=CC=CC=C3)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)C2=NC(=CS2)CC(=O)NCC3=CC=CC=C3)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 { 887, 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 "368.11946368" } }, count { heavy-atom 26, 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 } } }