PC-Compounds ::= { { id { id cid 60586943 }, 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 }, element { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 22, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 25, 26, 21, 24, 20, 30, 33, 32, 34, 14, 20, 47, 23, 26, 9, 10, 14, 15, 11, 35, 36, 12, 37, 38, 13, 39, 40, 13, 41, 42, 43, 44, 45, 46, 16, 17, 18, 48, 19, 49, 21, 50, 21, 51, 22, 23, 52, 53, 25, 54, 55, 56, 57, 27, 28, 29, 30, 58, 31, 59, 32, 32, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, 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, double, single, single, single, double, single, double, 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 } }, 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 }, conformers { { x { { 6086, 10, -3 }, { 78052, 10, -4 }, { 55904, 10, -4 }, { 35449, 10, -4 }, { 5277, 10, -3 }, { 40081, 10, -4 }, { 4468, 10, -3 }, { 38271, 10, -4 }, { 37226, 10, -4 }, { 30181, 10, -4 }, { 2809, 10, -3 }, { 21045, 10, -4 }, { 2, 10, 0 }, { 44149, 10, -4 }, { 48216, 10, -4 }, { 52284, 10, -4 }, { 54094, 10, -4 }, { 62229, 10, -4 }, { 64039, 10, -4 }, { 45959, 10, -4 }, { 68107, 10, -4 }, { 41892, 10, -4 }, { 4777, 10, -3 }, { 82119, 10, -4 }, { 5777, 10, -3 }, { 5277, 10, -3 }, { 5277, 10, -3 }, { 4411, 10, -3 }, { 6143, 10, -3 }, { 4411, 10, -3 }, { 6143, 10, -3 }, { 5277, 10, -3 }, { 26789, 10, -4 }, { 6143, 10, -3 }, { 4341, 10, -3 }, { 38726, 10, -4 }, { 26714, 10, -4 }, { 34641, 10, -4 }, { 31557, 10, -4 }, { 2363, 10, -3 }, { 1486, 10, -3 }, { 19545, 10, -4 }, { 17282, 10, -4 }, { 1404, 10, -3 }, { 49289, 10, -4 }, { 48456, 10, -4 }, { 33915, 10, -4 }, { 48639, 10, -4 }, { 51572, 10, -4 }, { 64751, 10, -4 }, { 67684, 10, -4 }, { 36752, 10, -4 }, { 37585, 10, -4 }, { 87783, 10, -4 }, { 84641, 10, -4 }, { 76455, 10, -4 }, { 61414, 10, -4 }, { 3874, 10, -3 }, { 66799, 10, -4 }, { 66799, 10, -4 }, { 29889, 10, -4 }, { 2142, 10, -3 }, { 23689, 10, -4 }, { 5833, 10, -3 }, { 66799, 10, -4 }, { 6453, 10, -3 } }, y { { -7593, 10, -4 }, { 4864, 10, -3 }, { 20188, 10, -4 }, { -43471, 10, -4 }, { -53471, 10, -4 }, { 27233, 10, -4 }, { -7593, 10, -4 }, { 44459, 10, -4 }, { 54404, 10, -4 }, { 38581, 10, -4 }, { 58471, 10, -4 }, { 42648, 10, -4 }, { 52593, 10, -4 }, { 36368, 10, -4 }, { 45504, 10, -4 }, { 54639, 10, -4 }, { 37414, 10, -4 }, { 55685, 10, -4 }, { 38459, 10, -4 }, { 19143, 10, -4 }, { 47594, 10, -4 }, { 10007, 10, -4 }, { 1917, 10, -4 }, { 57775, 10, -4 }, { 1917, 10, -4 }, { -13471, 10, -4 }, { -23471, 10, -4 }, { -28471, 10, -4 }, { -28471, 10, -4 }, { -38471, 10, -4 }, { -38471, 10, -4 }, { -43471, 10, -4 }, { -38471, 10, -4 }, { -58471, 10, -4 }, { 53971, 10, -4 }, { 6042, 10, -3 }, { 33441, 10, -4 }, { 34274, 10, -4 }, { 63611, 10, -4 }, { 62778, 10, -4 }, { 43081, 10, -4 }, { 36632, 10, -4 }, { 58166, 10, -4 }, { 50884, 10, -4 }, { 32902, 10, -4 }, { 40828, 10, -4 }, { 26585, 10, -4 }, { 59655, 10, -4 }, { 3175, 10, -3 }, { 61349, 10, -4 }, { 33443, 10, -4 }, { 13474, 10, -4 }, { 5547, 10, -4 }, { 55254, 10, -4 }, { 63439, 10, -4 }, { 60297, 10, -4 }, { 6933, 10, -4 }, { -25371, 10, -4 }, { -25371, 10, -4 }, { -41571, 10, -4 }, { -33102, 10, -4 }, { -35371, 10, -4 }, { -43841, 10, -4 }, { -63841, 10, -4 }, { -61571, 10, -4 }, { -53102, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 15, 15, 16, 17, 18, 19, 23, 27, 27, 28, 29, 30, 31 }, aid2 { 25, 26, 23, 26, 16, 17, 18, 19, 21, 21, 25, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 636, 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 '00000371F07B38004000000000000000000000000001600000003060 C000000000000001D000001E04100000000E0CC5DE06B28792C81408AC032572540082F8A0612A 380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0F20FA0000100000040004000020000 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-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[[1-(4-methoxyph enyl)cyclohexyl]methyl]acetamide" }, { 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-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[[1-(4-methoxyph enyl)cyclohexyl]methyl]acetamide" }, { 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-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[[1- (4-methoxyphenyl)cyclohexyl]methyl]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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[[1-(4-meth oxyphenyl)cyclohexyl]methyl]acetamide" }, { 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-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[[1-(4-meth oxyphenyl)cyclohexyl]methyl]ethanamide" }, { 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-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[[1-(4-methoxyph enyl)cyclohexyl]methyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H32N2O4S/c1-31-22-10-8-20(9-11-22)27(13-5-4-6- 14-27)18-28-25(30)16-21-17-34-26(29-21)19-7-12-23(32-2)24(15-19)33-3/h7-12,15, 17H,4-6,13-14,16,18H2,1-3H3,(H,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NOHJRWJFBDIRGW-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 { 56, 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 "480.20827868" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H32N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "480.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2(CCCCC2)CNC(=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 "COC1=CC=C(C=C1)C2(CCCCC2)CNC(=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 { 979, 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 "480.20827868" } }, count { heavy-atom 34, 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 } } }