PC-Compounds ::= { { id { id cid 60573522 }, 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, 63 }, 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, 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, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 19, 21, 18, 26, 29, 28, 30, 11, 12, 13, 16, 18, 51, 20, 21, 10, 11, 14, 31, 10, 12, 15, 32, 33, 34, 35, 36, 37, 38, 16, 39, 40, 41, 42, 43, 44, 45, 46, 17, 47, 48, 49, 50, 19, 20, 22, 23, 52, 53, 54, 24, 25, 26, 55, 27, 56, 28, 28, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 10, top 11, bottom 14, below 31, parity any, type tetrahedral }, tetrahedral { center 9, above 10, top 12, bottom 15, below 32, parity any, type tetrahedral }, tetrahedral { center 16, above 6, top 13, bottom 17, below 47, parity any, type tetrahedral } }, 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, 63 }, conformers { { x { { 54071, 10, -4 }, { 52791, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 88505, 10, -4 }, { 66804, 10, -4 }, { 37891, 10, -4 }, { 104328, 10, -4 }, { 90315, 10, -4 }, { 10026, 10, -3 }, { 9845, 10, -3 }, { 84437, 10, -4 }, { 82627, 10, -4 }, { 114273, 10, -4 }, { 86248, 10, -4 }, { 72682, 10, -4 }, { 68614, 10, -4 }, { 56859, 10, -4 }, { 50981, 10, -4 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 35103, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 107972, 10, -4 }, { 93959, 10, -4 }, { 106276, 10, -4 }, { 99828, 10, -4 }, { 96741, 10, -4 }, { 104022, 10, -4 }, { 8013, 10, -3 }, { 79297, 10, -4 }, { 80918, 10, -4 }, { 88199, 10, -4 }, { 113625, 10, -4 }, { 120439, 10, -4 }, { 114921, 10, -4 }, { 91912, 10, -4 }, { 83726, 10, -4 }, { 80584, 10, -4 }, { 66516, 10, -4 }, { 74278, 10, -4 }, { 66093, 10, -4 }, { 6295, 10, -3 }, { 69326, 10, -4 }, { 40119, 10, -4 }, { 31459, 10, -4 }, { 30087, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { -3587, 10, -4 }, { 23149, 10, -4 }, { -39465, 10, -4 }, { -49465, 10, -4 }, { 28104, 10, -4 }, { 12969, 10, -4 }, { -3587, 10, -4 }, { 35148, 10, -4 }, { 45329, 10, -4 }, { 44284, 10, -4 }, { 27058, 10, -4 }, { 37239, 10, -4 }, { 20014, 10, -4 }, { 34103, 10, -4 }, { 54465, 10, -4 }, { 21059, 10, -4 }, { 30194, 10, -4 }, { 14014, 10, -4 }, { 5924, 10, -4 }, { 5924, 10, -4 }, { -9465, 10, -4 }, { 14014, 10, -4 }, { -19465, 10, -4 }, { -24465, 10, -4 }, { -24465, 10, -4 }, { -34465, 10, -4 }, { -34465, 10, -4 }, { -39465, 10, -4 }, { -34465, 10, -4 }, { -54465, 10, -4 }, { 40164, 10, -4 }, { 50345, 10, -4 }, { 45784, 10, -4 }, { 50469, 10, -4 }, { 21098, 10, -4 }, { 2434, 10, -3 }, { 41699, 10, -4 }, { 33772, 10, -4 }, { 14054, 10, -4 }, { 17296, 10, -4 }, { 27937, 10, -4 }, { 33455, 10, -4 }, { 40269, 10, -4 }, { 56986, 10, -4 }, { 60129, 10, -4 }, { 51943, 10, -4 }, { 21707, 10, -4 }, { 32716, 10, -4 }, { 35858, 10, -4 }, { 27672, 10, -4 }, { 7305, 10, -4 }, { 17658, 10, -4 }, { 1903, 10, -3 }, { 1037, 10, -3 }, { -21365, 10, -4 }, { -21365, 10, -4 }, { -37565, 10, -4 }, { -29095, 10, -4 }, { -31365, 10, -4 }, { -39834, 10, -4 }, { -59834, 10, -4 }, { -57565, 10, -4 }, { -49095, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 9, 16, 19, 23, 23, 24, 25, 26, 27 }, aid2 { 19, 21, 20, 21, 14, 15, 17, 20, 24, 25, 26, 27, 28, 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 { 556, 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 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 "2021.05.07" }, value binary '00000371F07B30004000000000000000000000000001600000003C40 0000000000000001C000001E04100000000D2CC1DE06328793C81408AC032572540082F8A06528 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 "2-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethyl-1-piperidyl)-1- methyl-ethyl]-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)-N-[1-(3,5-dimethyl-1-piperidinyl)p ropan-2-yl]-4-methyl-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 "2-(3,4-dimethoxyphenyl)-N-[1-(3,5-dimethylpiperidin -1-yl)propan-2-yl]-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 "2-(3,4-dimethoxyphenyl)-N-[1-(3,5-dimethylpiperidin-1-yl)p ropan-2-yl]-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)-N-[1-(3,5-dimethylpiperidin-1-yl)p ropan-2-yl]-4-methyl-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 "2-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpiperidino)-1-me thyl-ethyl]-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/C23H33N3O3S/c1-14-9-15(2)12-26(11-14)13-16(3)24-2 2(27)21-17(4)25-23(30-21)18-7-8-19(28-5)20(10-18)29-6/h7-8,10,14-16H,9,11-13H2 ,1-6H3,(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 "FNDXWWRMPJTFHU-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 { 48, 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 "431.22426310" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H33N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "431.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC(CN(C1)CC(C)NC(=O)C2=C(N=C(S2)C3=CC(=C(C=C3)OC)OC)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC(CN(C1)CC(C)NC(=O)C2=C(N=C(S2)C3=CC(=C(C=C3)OC)OC)C)C" }, { 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 "431.22426310" } }, count { heavy-atom 30, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }