PC-Compounds ::= { { id { id cid 55940504 }, 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 }, 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, 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, 11, 11, 13, 14, 16, 16, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 15, 17, 12, 13, 14, 24, 8, 11, 13, 12, 15, 37, 15, 18, 9, 12, 30, 10, 31, 32, 11, 33, 34, 35, 36, 14, 19, 17, 20, 21, 38, 18, 22, 23, 39, 40, 41, 42, 43, 44, 45, 25, 26, 24, 46, 47, 27, 48, 28, 49, 29, 50, 29, 51, 52 }, 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, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 30, parity clockwise, 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 }, conformers { { x { { 40032, 10, -4 }, { 41897, 10, -4 }, { 69531, 10, -4 }, { 88544, 10, -4 }, { 6772, 10, -3 }, { 5591, 10, -3 }, { 53122, 10, -4 }, { 5772, 10, -3 }, { 5463, 10, -3 }, { 6272, 10, -3 }, { 70811, 10, -4 }, { 51843, 10, -4 }, { 73598, 10, -4 }, { 83544, 10, -4 }, { 50032, 10, -4 }, { 27431, 10, -4 }, { 36942, 10, -4 }, { 45032, 10, -4 }, { 90235, 10, -4 }, { 2, 10, 0 }, { 25352, 10, -4 }, { 45032, 10, -4 }, { 9937, 10, -3 }, { 98325, 10, -4 }, { 53692, 10, -4 }, { 36372, 10, -4 }, { 53692, 10, -4 }, { 36372, 10, -4 }, { 45032, 10, -4 }, { 60535, 10, -4 }, { 5153, 10, -3 }, { 48966, 10, -4 }, { 66869, 10, -4 }, { 58572, 10, -4 }, { 76475, 10, -4 }, { 73911, 10, -4 }, { 62076, 10, -4 }, { 32039, 10, -4 }, { 88946, 10, -4 }, { 24149, 10, -4 }, { 15392, 10, -4 }, { 15851, 10, -4 }, { 19288, 10, -4 }, { 24063, 10, -4 }, { 31417, 10, -4 }, { 10474, 10, -3 }, { 102933, 10, -4 }, { 59062, 10, -4 }, { 31003, 10, -4 }, { 59062, 10, -4 }, { 31003, 10, -4 }, { 45032, 10, -4 } }, y { { 2342, 10, -4 }, { 20613, 10, -4 }, { 10432, 10, -4 }, { 29273, 10, -4 }, { 27658, 10, -4 }, { 10432, 10, -4 }, { -7168, 10, -4 }, { 27658, 10, -4 }, { 37168, 10, -4 }, { 43046, 10, -4 }, { 37168, 10, -4 }, { 19568, 10, -4 }, { 19568, 10, -4 }, { 20613, 10, -4 }, { 2342, 10, -4 }, { -10259, 10, -4 }, { -7168, 10, -4 }, { -13046, 10, -4 }, { 13182, 10, -4 }, { -3567, 10, -4 }, { -2004, 10, -3 }, { -23046, 10, -4 }, { 17249, 10, -4 }, { 27194, 10, -4 }, { -28046, 10, -4 }, { -28046, 10, -4 }, { -38046, 10, -4 }, { -38046, 10, -4 }, { -43046, 10, -4 }, { 22134, 10, -4 }, { 42538, 10, -4 }, { 34647, 10, -4 }, { 47654, 10, -4 }, { 47654, 10, -4 }, { 34647, 10, -4 }, { 42538, 10, -4 }, { 9784, 10, -4 }, { -14407, 10, -4 }, { 7117, 10, -4 }, { 104, 10, -3 }, { 581, 10, -4 }, { -8175, 10, -4 }, { -18751, 10, -4 }, { -26105, 10, -4 }, { -21329, 10, -4 }, { 14149, 10, -4 }, { 31343, 10, -4 }, { -24946, 10, -4 }, { -24946, 10, -4 }, { -41146, 10, -4 }, { -41146, 10, -4 }, { -49246, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 7, 7, 8, 14, 17, 19, 22, 22, 23, 25, 26, 27, 28 }, aid2 { 15, 17, 14, 24, 15, 18, 12, 19, 18, 23, 25, 26, 24, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 596, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 5 }, { 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 '00000371E07B3000400000000000000000000000000162C480003000 0000000000000001F000001E04100000000D2CE1DE06339593C81448AC03AD72F40282F8A96528 39099835EE4CD88E66B2E4BD3F973928ECD713D8E9A79897C20E00000000000000000000000000 000000000000000000'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 "(2S)-1-(furan-2-carbonyl)-N-(5-isopropyl-4-phenyl-thiazol- 2-yl)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 "(2S)-1-[2-furanyl(oxo)methyl]-N-(4-phenyl-5-propan-2-yl-2- thiazolyl)-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 "(2S)-1-(furan-2-carbonyl)-N-(4-phenyl-5-prop an-2-yl-1,3-thiazol-2-yl)pyrrolidine-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 "(2S)-1-(furan-2-carbonyl)-N-(4-phenyl-5-propan-2-yl-1,3-th iazol-2-yl)pyrrolidine-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 "(2S)-1-(furan-2-ylcarbonyl)-N-(4-phenyl-5-propan-2-yl-1,3- thiazol-2-yl)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 "(2S)-1-(2-furoyl)-N-(5-isopropyl-4-phenyl-thiazol-2-yl)pyr rolidine-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/C22H23N3O3S/c1-14(2)19-18(15-8-4-3-5-9-15)23-22(2 9-19)24-20(26)16-10-6-12-25(16)21(27)17-11-7-13-28-17/h3-5,7-9,11,13-14,16H,6, 10,12H2,1-2H3,(H,23,24,26)/t16-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PYVVJDZCZXIGIW-INIZCTEOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 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 "409.14601278" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=C(N=C(S1)NC(=O)C2CCCN2C(=O)C3=CC=CO3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=C(N=C(S1)NC(=O)[C@@H]2CCCN2C(=O)C3=CC=CO3)C4=CC=CC =C4" }, { 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 { 104, 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 "409.14601278" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }