PC-Compounds ::= { { id { id cid 60411857 }, 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 }, element { s, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 18, 19, 15, 23, 26, 24, 27, 7, 15, 43, 17, 19, 8, 9, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 14, 39, 40, 41, 42, 16, 17, 44, 45, 18, 46, 20, 21, 22, 23, 47, 25, 48, 24, 25, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, double, 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, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 38693, 10, -4 }, { 44374, 10, -4 }, { 28526, 10, -4 }, { 45579, 10, -4 }, { 60376, 10, -4 }, { 54868, 10, -4 }, { 56549, 10, -4 }, { 46549, 10, -4 }, { 6362, 10, -3 }, { 39478, 10, -4 }, { 6362, 10, -3 }, { 39478, 10, -4 }, { 56549, 10, -4 }, { 46549, 10, -4 }, { 54288, 10, -4 }, { 58115, 10, -4 }, { 52027, 10, -4 }, { 42031, 10, -4 }, { 46626, 10, -4 }, { 46364, 10, -4 }, { 37576, 10, -4 }, { 54891, 10, -4 }, { 37315, 10, -4 }, { 45841, 10, -4 }, { 54629, 10, -4 }, { 2, 10, 0 }, { 54106, 10, -4 }, { 6263, 10, -3 }, { 4118, 10, -3 }, { 48154, 10, -4 }, { 6672, 10, -3 }, { 69609, 10, -4 }, { 33489, 10, -4 }, { 36378, 10, -4 }, { 69609, 10, -4 }, { 6672, 10, -3 }, { 36378, 10, -4 }, { 33489, 10, -4 }, { 61918, 10, -4 }, { 54944, 10, -4 }, { 48154, 10, -4 }, { 4118, 10, -3 }, { 66523, 10, -4 }, { 62304, 10, -4 }, { 63344, 10, -4 }, { 38519, 10, -4 }, { 3229, 10, -3 }, { 6034, 10, -3 }, { 59916, 10, -4 }, { 2324, 10, -3 }, { 14714, 10, -4 }, { 1676, 10, -3 }, { 50866, 10, -4 }, { 59392, 10, -4 }, { 57345, 10, -4 } }, y { { -8176, 10, -4 }, { 19466, 10, -4 }, { -438, 10, -2 }, { -5425, 10, -3 }, { 26094, 10, -4 }, { -86, 10, -2 }, { 35333, 10, -4 }, { 35333, 10, -4 }, { 42404, 10, -4 }, { 42404, 10, -4 }, { 52404, 10, -4 }, { 52404, 10, -4 }, { 59475, 10, -4 }, { 59475, 10, -4 }, { 18161, 10, -4 }, { 8922, 10, -4 }, { 988, 10, -4 }, { 125, 10, -3 }, { -14264, 10, -4 }, { -2426, 10, -3 }, { -29032, 10, -4 }, { -29485, 10, -4 }, { -39029, 10, -4 }, { -44254, 10, -4 }, { -39482, 10, -4 }, { -38575, 10, -4 }, { -59475, 10, -4 }, { 34124, 10, -4 }, { 32233, 10, -4 }, { 29344, 10, -4 }, { 37035, 10, -4 }, { 44009, 10, -4 }, { 44009, 10, -4 }, { 37035, 10, -4 }, { 50799, 10, -4 }, { 57774, 10, -4 }, { 57774, 10, -4 }, { 50799, 10, -4 }, { 62575, 10, -4 }, { 65464, 10, -4 }, { 65464, 10, -4 }, { 62575, 10, -4 }, { 25285, 10, -4 }, { 4351, 10, -4 }, { 12253, 10, -4 }, { 636, 10, -3 }, { -25793, 10, -4 }, { -26527, 10, -4 }, { -42722, 10, -4 }, { -33289, 10, -4 }, { -35336, 10, -4 }, { -43862, 10, -4 }, { -64761, 10, -4 }, { -62715, 10, -4 }, { -54189, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 17, 20, 20, 21, 22, 23, 24 }, aid2 { 18, 19, 17, 19, 18, 21, 22, 23, 25, 24, 25 } } } } } }, 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 { 457, 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 6 }, { 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 '00000371E07B30004000000000000000000000000001600000003000 0000000018000001C000001E04100000000C2CC5DE06B28792C81408AC032572540082F8A0612A 380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0920E20000100000040004000020000 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-cyclooctyl-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetam ide" }, { 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 "N-cyclooctyl-2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]acetam ide" }, { 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-cyclooctyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol -4-yl]acetamide" }, { 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-cyclooctyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]a cetamide" }, { 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 "N-cyclooctyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]e thanamide" }, { 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-cyclooctyl-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H28N2O3S/c1-25-18-11-10-15(12-19(18)26-2)21-23 -17(14-27-21)13-20(24)22-16-8-6-4-3-5-7-9-16/h10-12,14,16H,3-9,13H2,1-2H3,(H,2 2,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ILLWFHZZINERKV-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 { 47, 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 "388.18206393" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H28N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NC3CCCCCCC3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NC3CCCCCCC3)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 { 887, 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 "388.18206393" } }, count { heavy-atom 27, 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 } } }