PC-Compounds ::= { { id { id cid 53377453 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { s, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 26, 27, 21, 22, 31, 34, 33, 35, 9, 16, 22, 14, 21, 57, 25, 27, 10, 11, 36, 12, 37, 38, 13, 39, 40, 15, 42, 43, 15, 44, 45, 17, 18, 41, 46, 47, 21, 23, 48, 19, 49, 50, 20, 51, 52, 20, 53, 54, 55, 56, 24, 58, 59, 60, 25, 61, 62, 26, 63, 28, 29, 30, 31, 64, 32, 65, 33, 33, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, double, 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, 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 16, above 6, top 21, bottom 23, below 48, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 85515, 10, -4 }, { 52981, 10, -4 }, { 80559, 10, -4 }, { 60104, 10, -4 }, { 77425, 10, -4 }, { 64736, 10, -4 }, { 38968, 10, -4 }, { 69334, 10, -4 }, { 68804, 10, -4 }, { 78749, 10, -4 }, { 62926, 10, -4 }, { 82816, 10, -4 }, { 66993, 10, -4 }, { 3309, 10, -3 }, { 76938, 10, -4 }, { 54791, 10, -4 }, { 3618, 10, -3 }, { 2309, 10, -3 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 48913, 10, -4 }, { 70614, 10, -4 }, { 50724, 10, -4 }, { 66547, 10, -4 }, { 72425, 10, -4 }, { 82425, 10, -4 }, { 77425, 10, -4 }, { 77425, 10, -4 }, { 68764, 10, -4 }, { 86085, 10, -4 }, { 68764, 10, -4 }, { 86085, 10, -4 }, { 77425, 10, -4 }, { 51444, 10, -4 }, { 86085, 10, -4 }, { 62638, 10, -4 }, { 78316, 10, -4 }, { 84765, 10, -4 }, { 57786, 10, -4 }, { 58619, 10, -4 }, { 30275, 10, -4 }, { 87956, 10, -4 }, { 87123, 10, -4 }, { 67426, 10, -4 }, { 60977, 10, -4 }, { 82511, 10, -4 }, { 7523, 10, -3 }, { 57313, 10, -4 }, { 41844, 10, -4 }, { 3928, 10, -3 }, { 17026, 10, -4 }, { 23738, 10, -4 }, { 32239, 10, -4 }, { 23942, 10, -4 }, { 169, 10, -2 }, { 14336, 10, -4 }, { 36446, 10, -4 }, { 4506, 10, -3 }, { 48202, 10, -4 }, { 56388, 10, -4 }, { 61407, 10, -4 }, { 6224, 10, -3 }, { 86069, 10, -4 }, { 63395, 10, -4 }, { 91454, 10, -4 }, { 91454, 10, -4 }, { 54544, 10, -4 }, { 46074, 10, -4 }, { 48344, 10, -4 }, { 82985, 10, -4 }, { 91454, 10, -4 }, { 89185, 10, -4 } }, y { { -6713, 10, -4 }, { 44293, 10, -4 }, { 21068, 10, -4 }, { -42591, 10, -4 }, { -52591, 10, -4 }, { 28113, 10, -4 }, { 34113, 10, -4 }, { -6713, 10, -4 }, { 37248, 10, -4 }, { 38294, 10, -4 }, { 45339, 10, -4 }, { 47429, 10, -4 }, { 54474, 10, -4 }, { 42203, 10, -4 }, { 55519, 10, -4 }, { 27068, 10, -4 }, { 51713, 10, -4 }, { 42203, 10, -4 }, { 57591, 10, -4 }, { 51713, 10, -4 }, { 35158, 10, -4 }, { 20023, 10, -4 }, { 17932, 10, -4 }, { 10887, 10, -4 }, { 2797, 10, -4 }, { 2797, 10, -4 }, { -12591, 10, -4 }, { -22591, 10, -4 }, { -27591, 10, -4 }, { -27591, 10, -4 }, { -37591, 10, -4 }, { -37591, 10, -4 }, { -42591, 10, -4 }, { -37591, 10, -4 }, { -57591, 10, -4 }, { 366, 10, -2 }, { 32109, 10, -4 }, { 36794, 10, -4 }, { 48806, 10, -4 }, { 40879, 10, -4 }, { 36678, 10, -4 }, { 43962, 10, -4 }, { 51889, 10, -4 }, { 60659, 10, -4 }, { 55974, 10, -4 }, { 58237, 10, -4 }, { 61479, 10, -4 }, { 32732, 10, -4 }, { 49192, 10, -4 }, { 57083, 10, -4 }, { 40914, 10, -4 }, { 36037, 10, -4 }, { 62199, 10, -4 }, { 62199, 10, -4 }, { 57083, 10, -4 }, { 49192, 10, -4 }, { 28449, 10, -4 }, { 20454, 10, -4 }, { 12268, 10, -4 }, { 1541, 10, -3 }, { 14354, 10, -4 }, { 6427, 10, -4 }, { 7813, 10, -4 }, { -24491, 10, -4 }, { -24491, 10, -4 }, { -40691, 10, -4 }, { -32222, 10, -4 }, { -34491, 10, -4 }, { -42961, 10, -4 }, { -62961, 10, -4 }, { -60691, 10, -4 }, { -52222, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 16, 25, 28, 28, 29, 30, 31, 32 }, aid2 { 26, 27, 25, 27, 23, 26, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 698, 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 '00000371F07B38004000000000000000000000000001E20000003060 0000000000000001C000001E04100000000C2CC5DE06B28793C81408AC032572540082F8A0612A 380888B5BEAC980D66BAA4F53B94302A64D611AAA807B0D0120E20000100000040004000020000 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-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acet yl]amino]-N-cyclopentyl-propanamide" }, { 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-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-o xoethyl]amino]-N-cyclopentylpropanamide" }, { 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-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl ]acetyl]amino]-N-cyclopentylpropanamide" }, { 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-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl ]acetyl]amino]-N-cyclopentylpropanamide" }, { 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-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl ]ethanoyl]amino]-N-cyclopentyl-propanamide" }, { 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-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acet yl]amino]-N-cyclopentyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H37N3O4S/c1-18(26(32)28-20-9-7-8-10-20)30(22-1 1-5-4-6-12-22)25(31)16-21-17-35-27(29-21)19-13-14-23(33-2)24(15-19)34-3/h13-15 ,17-18,20,22H,4-12,16H2,1-3H3,(H,28,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OJUHJIJXTYONBF-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 "499.25047784" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H37N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "499.7" }, { 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(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CC3=CSC(=N3)C4=CC(=C(C=C4 )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 "CC(C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CC3=CSC(=N3)C4=CC(=C(C=C4 )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 { 109, 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 "499.25047784" } }, count { heavy-atom 35, 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 } } }