PC-Compounds ::= { { id { id cid 60014756 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 21, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 22, 25, 17, 23, 20, 24, 19, 31, 35, 13, 19, 46, 21, 25, 9, 10, 13, 14, 11, 36, 37, 12, 38, 39, 12, 40, 41, 42, 43, 44, 45, 15, 16, 17, 47, 18, 48, 20, 20, 49, 21, 22, 50, 51, 52, 53, 54, 55, 56, 26, 27, 57, 58, 28, 29, 30, 59, 31, 60, 32, 33, 33, 34, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, 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, 67, 68, 69 }, conformers { { x { { 68729, 10, -4 }, { 93383, 10, -4 }, { 110703, 10, -4 }, { 82172, 10, -4 }, { 55714, 10, -4 }, { 93761, 10, -4 }, { 67038, 10, -4 }, { 110703, 10, -4 }, { 120703, 10, -4 }, { 107613, 10, -4 }, { 123793, 10, -4 }, { 115703, 10, -4 }, { 101193, 10, -4 }, { 110703, 10, -4 }, { 102043, 10, -4 }, { 119364, 10, -4 }, { 102043, 10, -4 }, { 119364, 10, -4 }, { 84251, 10, -4 }, { 110703, 10, -4 }, { 76819, 10, -4 }, { 77864, 10, -4 }, { 93383, 10, -4 }, { 119364, 10, -4 }, { 62038, 10, -4 }, { 52092, 10, -4 }, { 48025, 10, -4 }, { 3808, 10, -3 }, { 53903, 10, -4 }, { 34013, 10, -4 }, { 49836, 10, -4 }, { 24067, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 51646, 10, -4 }, { 120055, 10, -4 }, { 126768, 10, -4 }, { 104513, 10, -4 }, { 101949, 10, -4 }, { 129457, 10, -4 }, { 126893, 10, -4 }, { 119852, 10, -4 }, { 111555, 10, -4 }, { 96307, 10, -4 }, { 104103, 10, -4 }, { 9505, 10, -3 }, { 96674, 10, -4 }, { 124733, 10, -4 }, { 124733, 10, -4 }, { 83234, 10, -4 }, { 87183, 10, -4 }, { 93383, 10, -4 }, { 99583, 10, -4 }, { 116264, 10, -4 }, { 124733, 10, -4 }, { 122464, 10, -4 }, { 46077, 10, -4 }, { 52525, 10, -4 }, { 34436, 10, -4 }, { 60069, 10, -4 }, { 18052, 10, -4 }, { 245, 10, -2 }, { 37369, 10, -4 }, { 25664, 10, -4 }, { 17478, 10, -4 }, { 14336, 10, -4 }, { 5731, 10, -3 }, { 49124, 10, -4 }, { 45982, 10, -4 } }, y { { 14507, 10, -4 }, { -36708, 10, -4 }, { -46708, 10, -4 }, { -15978, 10, -4 }, { 42572, 10, -4 }, { -3107, 10, -4 }, { -1585, 10, -4 }, { -6708, 10, -4 }, { -6708, 10, -4 }, { 2803, 10, -4 }, { 2803, 10, -4 }, { 8681, 10, -4 }, { -9798, 10, -4 }, { -16708, 10, -4 }, { -21708, 10, -4 }, { -21708, 10, -4 }, { -31708, 10, -4 }, { -31708, 10, -4 }, { -6197, 10, -4 }, { -36708, 10, -4 }, { 495, 10, -4 }, { 1044, 10, -3 }, { -46708, 10, -4 }, { -51708, 10, -4 }, { 7076, 10, -4 }, { 8121, 10, -4 }, { 17256, 10, -4 }, { 18302, 10, -4 }, { 25347, 10, -4 }, { 27437, 10, -4 }, { 34482, 10, -4 }, { 28482, 10, -4 }, { 35527, 10, -4 }, { 37618, 10, -4 }, { 51708, 10, -4 }, { -12874, 10, -4 }, { -7997, 10, -4 }, { 8172, 10, -4 }, { 281, 10, -4 }, { 281, 10, -4 }, { 8172, 10, -4 }, { 13288, 10, -4 }, { 13288, 10, -4 }, { -13615, 10, -4 }, { -15272, 10, -4 }, { 2958, 10, -4 }, { -18608, 10, -4 }, { -18608, 10, -4 }, { -34808, 10, -4 }, { 1354, 10, -3 }, { -46708, 10, -4 }, { -52908, 10, -4 }, { -46708, 10, -4 }, { -57077, 10, -4 }, { -54808, 10, -4 }, { -46338, 10, -4 }, { 6621, 10, -4 }, { 1936, 10, -4 }, { 13286, 10, -4 }, { 24698, 10, -4 }, { 26983, 10, -4 }, { 22298, 10, -4 }, { 41191, 10, -4 }, { 4014, 10, -3 }, { 43282, 10, -4 }, { 35096, 10, -4 }, { 5423, 10, -3 }, { 57372, 10, -4 }, { 49186, 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, 14, 14, 15, 16, 17, 18, 21, 27, 27, 28, 29, 30, 31 }, aid2 { 22, 25, 21, 25, 15, 16, 17, 18, 20, 20, 22, 28, 29, 30, 31, 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 { 673, 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 10 }, { 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 0000000000000001D000001E04100000000E0CC5DE06B28792C81408AC032572540082F8A0672A 38088895BEACC80D6622A4B13B94302A24C611AAA88790D0F20FA0000300000040004000060000 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-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-2-[(3-ethyl -5-methoxy-phenyl)methyl]thiazole-4-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 "N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-2-[(3-ethyl -5-methoxyphenyl)methyl]-4-thiazolecarboxamide" }, { 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-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-2-[( 3-ethyl-5-methoxyphenyl)methyl]-1,3-thiazole-4-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 "N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-2-[(3-ethyl -5-methoxyphenyl)methyl]-1,3-thiazole-4-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 "N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-2-[(3-ethyl -5-methoxy-phenyl)methyl]-1,3-thiazole-4-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 "N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-2-(3-ethyl- 5-methoxy-benzyl)thiazole-4-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/C28H34N2O4S/c1-5-19-12-20(14-22(13-19)32-2)15-26- 30-23(17-35-26)27(31)29-18-28(10-6-7-11-28)21-8-9-24(33-3)25(16-21)34-4/h8-9,1 2-14,16-17H,5-7,10-11,15,18H2,1-4H3,(H,29,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OINIPEKWLQCZDB-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 { 66, 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 "494.22392874" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H34N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "494.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC(=CC(=C1)OC)CC2=NC(=CS2)C(=O)NCC3(CCCC3)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 "CCC1=CC(=CC(=C1)OC)CC2=NC(=CS2)C(=O)NCC3(CCCC3)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 "494.22392874" } }, count { heavy-atom 35, 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 } } }