PC-Compounds ::= { { id { id cid 56544419 }, 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, o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 22, 23, 15, 16, 19, 27, 30, 28, 31, 11, 14, 16, 15, 18, 41, 17, 19, 42, 21, 22, 12, 15, 32, 13, 33, 34, 14, 35, 36, 37, 38, 17, 39, 40, 43, 44, 45, 20, 21, 46, 47, 23, 24, 48, 25, 26, 27, 49, 29, 50, 28, 29, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, double, double, double, single, single, single, 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, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 15, below 32, 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 }, conformers { { x { { 67479, 10, -4 }, { 28135, 10, -4 }, { 34945, 10, -4 }, { 62524, 10, -4 }, { 42069, 10, -4 }, { 59389, 10, -4 }, { 48958, 10, -4 }, { 29945, 10, -4 }, { 46701, 10, -4 }, { 51299, 10, -4 }, { 43958, 10, -4 }, { 50649, 10, -4 }, { 59785, 10, -4 }, { 58739, 10, -4 }, { 34013, 10, -4 }, { 4489, 10, -3 }, { 50768, 10, -4 }, { 2, 10, 0 }, { 52579, 10, -4 }, { 48511, 10, -4 }, { 54389, 10, -4 }, { 59389, 10, -4 }, { 64389, 10, -4 }, { 59389, 10, -4 }, { 50729, 10, -4 }, { 6805, 10, -3 }, { 50729, 10, -4 }, { 59389, 10, -4 }, { 6805, 10, -3 }, { 33408, 10, -4 }, { 6805, 10, -3 }, { 40581, 10, -4 }, { 53749, 10, -4 }, { 45633, 10, -4 }, { 65849, 10, -4 }, { 617, 10, -2 }, { 59387, 10, -4 }, { 64939, 10, -4 }, { 55908, 10, -4 }, { 55075, 10, -4 }, { 3359, 10, -3 }, { 40535, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 43371, 10, -4 }, { 44204, 10, -4 }, { 68034, 10, -4 }, { 4536, 10, -3 }, { 73419, 10, -4 }, { 73419, 10, -4 }, { 36508, 10, -4 }, { 28039, 10, -4 }, { 30308, 10, -4 }, { 6495, 10, -3 }, { 73419, 10, -4 }, { 7115, 10, -3 } }, y { { -17083, 10, -4 }, { 4572, 10, -3 }, { 33924, 10, -4 }, { 10698, 10, -4 }, { -52961, 10, -4 }, { -62961, 10, -4 }, { 44104, 10, -4 }, { 62945, 10, -4 }, { 17743, 10, -4 }, { -17083, 10, -4 }, { 52764, 10, -4 }, { 60196, 10, -4 }, { 56128, 10, -4 }, { 46183, 10, -4 }, { 5381, 10, -3 }, { 34969, 10, -4 }, { 26879, 10, -4 }, { 6399, 10, -3 }, { 9653, 10, -4 }, { 517, 10, -4 }, { -7573, 10, -4 }, { -22961, 10, -4 }, { -7573, 10, -4 }, { -32961, 10, -4 }, { -37961, 10, -4 }, { -37961, 10, -4 }, { -47961, 10, -4 }, { -52961, 10, -4 }, { -47961, 10, -4 }, { -47961, 10, -4 }, { -67961, 10, -4 }, { 47565, 10, -4 }, { 65565, 10, -4 }, { 6384, 10, -3 }, { 5484, 10, -3 }, { 62025, 10, -4 }, { 40017, 10, -4 }, { 46183, 10, -4 }, { 23412, 10, -4 }, { 31338, 10, -4 }, { 67961, 10, -4 }, { 17095, 10, -4 }, { 70156, 10, -4 }, { 64638, 10, -4 }, { 57824, 10, -4 }, { 3984, 10, -4 }, { -3942, 10, -4 }, { -2557, 10, -4 }, { -34861, 10, -4 }, { -34861, 10, -4 }, { -51061, 10, -4 }, { -42592, 10, -4 }, { -44861, 10, -4 }, { -5333, 10, -3 }, { -7333, 10, -3 }, { -71061, 10, -4 }, { -62592, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 10, 10, 11, 21, 24, 24, 25, 26, 27, 28 }, aid2 { 22, 23, 21, 22, 15, 23, 25, 26, 27, 29, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 651, 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 7 }, { 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 2 }, { 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 '00000371E07BB800400000000000000000000000000162C000003000 0000000000000001C000001E04100000000C2CC5DE06B28793C81408AC032572540082F8A0612A 380888B5BEAC980D66BAA4F53B94302A64D611AAA807B8D1120E20000100000040004000020000 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 "1-[2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino ]acetyl]-N-methyl-pyrrolidine-2-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 "1-[2-[[2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-oxoethyl] amino]-1-oxoethyl]-N-methyl-2-pyrrolidinecarboxamide" }, { 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 "1-[2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl] amino]acetyl]-N-methylpyrrolidine-2-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 "1-[2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl] amino]acetyl]-N-methylpyrrolidine-2-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 "1-[2-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanoyl amino]ethanoyl]-N-methyl-pyrrolidine-2-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 "1-[2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino ]acetyl]-N-methyl-pyrrolidine-2-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/C21H26N4O5S/c1-22-20(28)15-5-4-8-25(15)19(27)11-2 3-18(26)10-14-12-31-21(24-14)13-6-7-16(29-2)17(9-13)30-3/h6-7,9,12,15H,4-5,8,1 0-11H2,1-3H3,(H,22,28)(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UVHYRVPJWKWLAC-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 { 12, 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 "446.16239112" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H26N4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC(=O)C1CCCN1C(=O)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=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 "CNC(=O)C1CCCN1C(=O)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=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 { 138, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.16239112" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }