PC-Compounds ::= { { id { id cid 45758992 }, 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, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 13, 17, 20, 26, 21, 27, 22, 28, 14, 9, 14, 33, 10, 13, 10, 14, 29, 30, 11, 31, 32, 17, 16, 19, 13, 15, 18, 20, 34, 22, 35, 36, 23, 37, 24, 38, 21, 23, 25, 39, 25, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 58412, 10, -4 }, { 33001, 10, -4 }, { 50322, 10, -4 }, { 3808, 10, -3 }, { 53457, 10, -4 }, { 37634, 10, -4 }, { 42232, 10, -4 }, { 39444, 10, -4 }, { 41701, 10, -4 }, { 45322, 10, -4 }, { 35823, 10, -4 }, { 50322, 10, -4 }, { 50322, 10, -4 }, { 43511, 10, -4 }, { 41662, 10, -4 }, { 3989, 10, -3 }, { 55322, 10, -4 }, { 58982, 10, -4 }, { 25878, 10, -4 }, { 41662, 10, -4 }, { 50322, 10, -4 }, { 34013, 10, -4 }, { 58982, 10, -4 }, { 2, 10, 0 }, { 24067, 10, -4 }, { 24341, 10, -4 }, { 58982, 10, -4 }, { 32202, 10, -4 }, { 34304, 10, -4 }, { 35137, 10, -4 }, { 46841, 10, -4 }, { 46008, 10, -4 }, { 31468, 10, -4 }, { 36292, 10, -4 }, { 46056, 10, -4 }, { 58966, 10, -4 }, { 64352, 10, -4 }, { 23356, 10, -4 }, { 64352, 10, -4 }, { 13834, 10, -4 }, { 20423, 10, -4 }, { 27441, 10, -4 }, { 18972, 10, -4 }, { 21241, 10, -4 }, { 55882, 10, -4 }, { 64352, 10, -4 }, { 62082, 10, -4 }, { 37218, 10, -4 }, { 28558, 10, -4 }, { 27186, 10, -4 } }, y { { -17813, 10, -4 }, { -5369, 10, -3 }, { -6369, 10, -3 }, { 606, 10, -2 }, { 9969, 10, -4 }, { 17014, 10, -4 }, { -17813, 10, -4 }, { -212, 10, -4 }, { 26149, 10, -4 }, { -8302, 10, -4 }, { 34239, 10, -4 }, { -3369, 10, -3 }, { -2369, 10, -3 }, { 8924, 10, -4 }, { -3869, 10, -3 }, { 43375, 10, -4 }, { -8302, 10, -4 }, { -3869, 10, -3 }, { 33194, 10, -4 }, { -4869, 10, -3 }, { -5369, 10, -3 }, { 51465, 10, -4 }, { -4869, 10, -3 }, { 41284, 10, -4 }, { 5042, 10, -3 }, { -4869, 10, -3 }, { -6869, 10, -3 }, { 6869, 10, -3 }, { 3255, 10, -4 }, { -4672, 10, -4 }, { 22682, 10, -4 }, { 30609, 10, -4 }, { 16366, 10, -4 }, { -3559, 10, -3 }, { 44023, 10, -4 }, { -3286, 10, -4 }, { -3559, 10, -3 }, { 2753, 10, -3 }, { -5179, 10, -3 }, { 40636, 10, -4 }, { 55436, 10, -4 }, { -43321, 10, -4 }, { -4559, 10, -3 }, { -5406, 10, -3 }, { -7406, 10, -3 }, { -7179, 10, -3 }, { -63321, 10, -4 }, { 72335, 10, -4 }, { 73706, 10, -4 }, { 65046, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 10, 11, 11, 12, 12, 15, 16, 18, 19, 20, 21, 22, 24 }, aid2 { 13, 17, 10, 13, 17, 16, 19, 15, 18, 20, 22, 23, 24, 21, 23, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.05.05" }, 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 { 495, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 "2021.05.07" }, 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 "2021.05.07" }, value sval "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[(3-methoxypheny l)methyl]acetamide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[(3-methoxypheny l)methyl]acetamide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(3- methoxyphenyl)methyl]acetamide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(3-methoxy phenyl)methyl]acetamide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(3-methoxy phenyl)methyl]ethanamide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-m-anisyl-acetami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H22N2O4S/c1-25-17-6-4-5-14(9-17)12-22-20(24)11 -16-13-28-21(23-16)15-7-8-18(26-2)19(10-15)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 "2021.05.07" }, value sval "RWPUAKOBVPYTRI-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 { 33, 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 "398.13002836" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC(=CC=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC(=CC=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 "2021.05.07" }, value fval { 979, 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 "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 } } }