PC-Compounds ::= { { id { id cid 60569093 }, 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 }, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 14, 18, 13, 26, 29, 27, 30, 8, 9, 12, 10, 13, 40, 17, 18, 10, 31, 32, 11, 33, 34, 35, 36, 15, 16, 37, 38, 39, 14, 17, 20, 41, 21, 42, 25, 19, 22, 24, 23, 43, 23, 44, 26, 45, 46, 28, 47, 48, 49, 50, 27, 28, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 54071, 10, -4 }, { 52791, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 88505, 10, -4 }, { 66804, 10, -4 }, { 37891, 10, -4 }, { 82627, 10, -4 }, { 9845, 10, -3 }, { 72682, 10, -4 }, { 104328, 10, -4 }, { 84437, 10, -4 }, { 56859, 10, -4 }, { 50981, 10, -4 }, { 114273, 10, -4 }, { 10026, 10, -3 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 120151, 10, -4 }, { 106138, 10, -4 }, { 3732, 10, -3 }, { 116084, 10, -4 }, { 54641, 10, -4 }, { 35103, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 80918, 10, -4 }, { 88199, 10, -4 }, { 96741, 10, -4 }, { 104022, 10, -4 }, { 74391, 10, -4 }, { 67109, 10, -4 }, { 90101, 10, -4 }, { 81916, 10, -4 }, { 78773, 10, -4 }, { 69326, 10, -4 }, { 116795, 10, -4 }, { 94094, 10, -4 }, { 126317, 10, -4 }, { 103617, 10, -4 }, { 31951, 10, -4 }, { 119728, 10, -4 }, { 6001, 10, -3 }, { 40119, 10, -4 }, { 31459, 10, -4 }, { 30087, 10, -4 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { -2542, 10, -4 }, { 24195, 10, -4 }, { -38419, 10, -4 }, { -48419, 10, -4 }, { 29149, 10, -4 }, { 14014, 10, -4 }, { -2542, 10, -4 }, { 21059, 10, -4 }, { 28104, 10, -4 }, { 22104, 10, -4 }, { 36194, 10, -4 }, { 38284, 10, -4 }, { 15059, 10, -4 }, { 6969, 10, -4 }, { 35148, 10, -4 }, { 45329, 10, -4 }, { 6969, 10, -4 }, { -8419, 10, -4 }, { -18419, 10, -4 }, { 43239, 10, -4 }, { 53419, 10, -4 }, { -23419, 10, -4 }, { 52374, 10, -4 }, { -23419, 10, -4 }, { 15059, 10, -4 }, { -33419, 10, -4 }, { -38419, 10, -4 }, { -33419, 10, -4 }, { -33419, 10, -4 }, { -53419, 10, -4 }, { 15099, 10, -4 }, { 18341, 10, -4 }, { 22144, 10, -4 }, { 25386, 10, -4 }, { 28064, 10, -4 }, { 24822, 10, -4 }, { 40806, 10, -4 }, { 43948, 10, -4 }, { 35763, 10, -4 }, { 835, 10, -3 }, { 29484, 10, -4 }, { 45977, 10, -4 }, { 42591, 10, -4 }, { 59083, 10, -4 }, { -20319, 10, -4 }, { 5739, 10, -3 }, { -20319, 10, -4 }, { 18703, 10, -4 }, { 20075, 10, -4 }, { 11415, 10, -4 }, { -36519, 10, -4 }, { -2805, 10, -3 }, { -30319, 10, -4 }, { -38789, 10, -4 }, { -58789, 10, -4 }, { -56519, 10, -4 }, { -4805, 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, 11, 11, 14, 15, 16, 19, 19, 20, 21, 22, 24, 26, 27 }, aid2 { 14, 18, 17, 18, 15, 16, 17, 20, 21, 22, 24, 23, 23, 26, 28, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 532, 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 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 "2021.05.07" }, value binary '00000371E07B30004000000000000000000000000001600000003060 0000000000000001D000001E04100000000C0CC1DE06328793C81408AC032572540082F8A06528 380898B53ECCD80D66BAE4F11B9431AA64D611EAA947B0D0120E20000100000040004000020000 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 "N-[2-[benzyl(methyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)-4 -methyl-thiazole-5-carboxamide" }, { 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-(3,4-dimethoxyphenyl)-4-methyl-N-[2-[methyl-(phenylmethy l)amino]ethyl]-5-thiazolecarboxamide" }, { 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 "N-[2-[benzyl(methyl)amino]ethyl]-2-(3,4-dimethoxyph enyl)-4-methyl-1,3-thiazole-5-carboxamide" }, { 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 "N-[2-[benzyl(methyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)-4 -methyl-1,3-thiazole-5-carboxamide" }, { 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-(3,4-dimethoxyphenyl)-4-methyl-N-[2-[methyl-(phenylmethy l)amino]ethyl]-1,3-thiazole-5-carboxamide" }, { 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 "N-[2-[benzyl(methyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)-4 -methyl-thiazole-5-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H27N3O3S/c1-16-21(22(27)24-12-13-26(2)15-17-8- 6-5-7-9-17)30-23(25-16)18-10-11-19(28-3)20(14-18)29-4/h5-11,14H,12-13,15H2,1-4 H3,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ISNIGLZBZZJGGL-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 { 41, 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 "425.17731291" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H27N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC(=N1)C2=CC(=C(C=C2)OC)OC)C(=O)NCCN(C)CC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC(=N1)C2=CC(=C(C=C2)OC)OC)C(=O)NCCN(C)CC3=CC=CC=C3" }, { 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 { 919, 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 "425.17731291" } }, 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 -1 } } }