PC-Compounds ::= { { id { id cid 57513618 }, 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, 55, 56, 57, 58, 59, 60, 61, 62 }, element { s, o, o, o, n, n, n, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 35, 35, 35 }, aid2 { 12, 13, 11, 16, 26, 35, 8, 16, 42, 11, 13, 43, 13, 15, 9, 10, 11, 36, 37, 38, 39, 40, 41, 14, 15, 17, 44, 45, 18, 19, 21, 22, 23, 24, 20, 25, 26, 46, 27, 47, 28, 48, 30, 49, 31, 50, 29, 51, 32, 33, 52, 33, 53, 32, 54, 34, 55, 34, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, double, single, single, single, single, single, double, 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, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 52623, 10, -4 }, { 43393, 10, -4 }, { 34733, 10, -4 }, { 26072, 10, -4 }, { 52053, 10, -4 }, { 60714, 10, -4 }, { 68804, 10, -4 }, { 52053, 10, -4 }, { 62053, 10, -4 }, { 42053, 10, -4 }, { 52053, 10, -4 }, { 55714, 10, -4 }, { 60714, 10, -4 }, { 49836, 10, -4 }, { 65714, 10, -4 }, { 43393, 10, -4 }, { 3989, 10, -3 }, { 71591, 10, -4 }, { 43393, 10, -4 }, { 34733, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 67524, 10, -4 }, { 81537, 10, -4 }, { 52053, 10, -4 }, { 34733, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 52053, 10, -4 }, { 73402, 10, -4 }, { 87414, 10, -4 }, { 43393, 10, -4 }, { 2, 10, 0 }, { 83347, 10, -4 }, { 26072, 10, -4 }, { 62053, 10, -4 }, { 68253, 10, -4 }, { 62053, 10, -4 }, { 42053, 10, -4 }, { 35853, 10, -4 }, { 42053, 10, -4 }, { 57423, 10, -4 }, { 66083, 10, -4 }, { 55408, 10, -4 }, { 48127, 10, -4 }, { 29363, 10, -4 }, { 39467, 10, -4 }, { 36534, 10, -4 }, { 61358, 10, -4 }, { 84058, 10, -4 }, { 57423, 10, -4 }, { 23356, 10, -4 }, { 20423, 10, -4 }, { 57423, 10, -4 }, { 7088, 10, -3 }, { 9358, 10, -3 }, { 43393, 10, -4 }, { 13834, 10, -4 }, { 86991, 10, -4 }, { 19872, 10, -4 }, { 26072, 10, -4 }, { 32272, 10, -4 } }, y { { 25526, 10, -4 }, { 9648, 10, -4 }, { -15352, 10, -4 }, { -50352, 10, -4 }, { -15352, 10, -4 }, { 9648, 10, -4 }, { 25526, 10, -4 }, { -5352, 10, -4 }, { -5352, 10, -4 }, { -5352, 10, -4 }, { 4648, 10, -4 }, { 35036, 10, -4 }, { 19648, 10, -4 }, { 43126, 10, -4 }, { 35036, 10, -4 }, { -20352, 10, -4 }, { 42081, 10, -4 }, { 43126, 10, -4 }, { -30352, 10, -4 }, { -35352, 10, -4 }, { 32946, 10, -4 }, { 50171, 10, -4 }, { 52262, 10, -4 }, { 42081, 10, -4 }, { -35352, 10, -4 }, { -45352, 10, -4 }, { 319, 10, -2 }, { 49126, 10, -4 }, { -45352, 10, -4 }, { 60352, 10, -4 }, { 50171, 10, -4 }, { -50352, 10, -4 }, { 39991, 10, -4 }, { 59307, 10, -4 }, { -60352, 10, -4 }, { -11552, 10, -4 }, { -5352, 10, -4 }, { 848, 10, -4 }, { 848, 10, -4 }, { -5352, 10, -4 }, { -11552, 10, -4 }, { -18452, 10, -4 }, { 6548, 10, -4 }, { 45844, 10, -4 }, { 49086, 10, -4 }, { -32252, 10, -4 }, { 2793, 10, -3 }, { 55835, 10, -4 }, { 5291, 10, -3 }, { 36417, 10, -4 }, { -32252, 10, -4 }, { 26236, 10, -4 }, { 54142, 10, -4 }, { -48452, 10, -4 }, { 66016, 10, -4 }, { 49523, 10, -4 }, { -56552, 10, -4 }, { 39343, 10, -4 }, { 64323, 10, -4 }, { -60352, 10, -4 }, { -66552, 10, -4 }, { -60352, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 12, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, aid2 { 12, 13, 13, 15, 15, 21, 22, 23, 24, 20, 25, 26, 27, 28, 30, 31, 29, 32, 33, 33, 32, 34, 34 } } } } } }, 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 { 706, 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 2 }, { 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 '00000371E07B30004000000000000000000000000001600000003060 C000000000000001D400001E04100000000C8C81DE02339792C81408AC032572740082F8A96528 39099835A64CD88C66B2E4BD3B9431286CD513C8E9A7BAC8D08E00000100000000000000020000 000000000000000000'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-[2-[(5-benzyl-4-phenyl-thiazol-2-yl)amino]-1,1-dimethyl- 2-oxo-ethyl]-3-methoxy-benzamide" }, { 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 "3-methoxy-N-[2-methyl-1-oxo-1-[[4-phenyl-5-(phenylmethyl)- 2-thiazolyl]amino]propan-2-yl]benzamide" }, { 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-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2- methyl-1-oxopropan-2-yl]-3-methoxybenzamide" }, { 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-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl- 1-oxopropan-2-yl]-3-methoxybenzamide" }, { 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 "3-methoxy-N-[2-methyl-1-oxidanylidene-1-[[4-phenyl-5-(phen ylmethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]benzamide" }, { 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-[2-[(5-benzyl-4-phenyl-thiazol-2-yl)amino]-2-keto-1,1-di methyl-ethyl]-3-methoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H27N3O3S/c1-28(2,31-25(32)21-15-10-16-22(18-21 )34-3)26(33)30-27-29-24(20-13-8-5-9-14-20)23(35-27)17-19-11-6-4-7-12-19/h4-16, 18H,17H2,1-3H3,(H,31,32)(H,29,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NGXIEKCYKOSYBR-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 { 56, 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 "485.17731291" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H27N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "485.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C(=O)NC1=NC(=C(S1)CC2=CC=CC=C2)C3=CC=CC=C3)NC(=O)C4= CC(=CC=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C(=O)NC1=NC(=C(S1)CC2=CC=CC=C2)C3=CC=CC=C3)NC(=O)C4= CC(=CC=C4)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 { 109, 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 "485.17731291" } }, count { heavy-atom 35, 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 } } }