PC-Compounds ::= { { id { id cid 60328272 }, 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 }, 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, 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, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 19, 20, 16, 24, 27, 26, 28, 8, 10, 16, 18, 20, 8, 9, 11, 29, 12, 30, 10, 31, 32, 15, 33, 13, 34, 35, 14, 36, 37, 14, 38, 39, 40, 41, 42, 43, 44, 17, 18, 45, 46, 19, 47, 21, 22, 23, 24, 48, 25, 49, 26, 26, 50, 51, 52, 53, 54, 55, 56 }, 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, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 7, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 15, below 33, 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 }, conformers { { x { { 62809, 10, -4 }, { 43211, 10, -4 }, { 86459, 10, -4 }, { 104716, 10, -4 }, { 46783, 10, -4 }, { 72297, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62619, 10, -4 }, { 49889, 10, -4 }, { 59674, 10, -4 }, { 62781, 10, -4 }, { 56917, 10, -4 }, { 72314, 10, -4 }, { 80414, 10, -4 }, { 79386, 10, -4 }, { 89543, 10, -4 }, { 87487, 10, -4 }, { 97643, 10, -4 }, { 96615, 10, -4 }, { 7733, 10, -3 }, { 113844, 10, -4 }, { 37977, 10, -4 }, { 37977, 10, -4 }, { 52156, 10, -4 }, { 44272, 10, -4 }, { 55436, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 50717, 10, -4 }, { 73727, 10, -4 }, { 9018, 10, -3 }, { 103303, 10, -4 }, { 74799, 10, -4 }, { 71671, 10, -4 }, { 79862, 10, -4 }, { 116376, 10, -4 }, { 119504, 10, -4 }, { 111312, 10, -4 } }, y { { -11351, 10, -4 }, { 8954, 10, -4 }, { -39866, 10, -4 }, { -317, 10, -2 }, { 25902, 10, -4 }, { 1756, 10, -4 }, { 38949, 10, -4 }, { 28949, 10, -4 }, { 41997, 10, -4 }, { 33949, 10, -4 }, { 43949, 10, -4 }, { 23949, 10, -4 }, { 38949, 10, -4 }, { 28949, 10, -4 }, { 33949, 10, -4 }, { 16397, 10, -4 }, { 14334, 10, -4 }, { 4829, 10, -4 }, { -3271, 10, -4 }, { -8244, 10, -4 }, { -14108, 10, -4 }, { -24055, 10, -4 }, { -10025, 10, -4 }, { -29919, 10, -4 }, { -15889, 10, -4 }, { -25836, 10, -4 }, { -43949, 10, -4 }, { -27617, 10, -4 }, { 45114, 10, -4 }, { 22784, 10, -4 }, { 45089, 10, -4 }, { 47666, 10, -4 }, { 28426, 10, -4 }, { 48699, 10, -4 }, { 48699, 10, -4 }, { 192, 10, -2 }, { 192, 10, -2 }, { 44775, 10, -4 }, { 37873, 10, -4 }, { 30026, 10, -4 }, { 23123, 10, -4 }, { 27749, 10, -4 }, { 33949, 10, -4 }, { 40149, 10, -4 }, { 15208, 10, -4 }, { 20531, 10, -4 }, { -3282, 10, -4 }, { -26587, 10, -4 }, { -3858, 10, -4 }, { -13357, 10, -4 }, { -3829, 10, -3 }, { -46481, 10, -4 }, { -49609, 10, -4 }, { -33276, 10, -4 }, { -25085, 10, -4 }, { -21957, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 8, 10, 18, 21, 21, 22, 23, 24, 25 }, aid2 { 19, 20, 18, 20, 11, 12, 15, 19, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 548, 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 0 }, { 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 '00000371E07B3000400000000000000000000000000162C000003060 0000000000005801C000001E04000000000D2CC5DE06B28793081408AC032572540082F8A0612A 380888353EAC980D26BAA4F51B84302A64C611AAA807B0D0920E20000100000040004000020000 048000000000000000'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]-1-(2-methyl-2,3,3a ,4,5,6,7,7a-octahydroindol-1-yl)ethanone" }, { 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]-1-(2-methyl-2,3,3a ,4,5,6,7,7a-octahydroindol-1-yl)ethanone" }, { 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]-1-(2-methyl-2 ,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone" }, { 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]-1-(2-methyl-2 ,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone" }, { 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]-1-(2-methyl-2 ,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone" }, { 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]-1-(2-methyl-2,3,3a ,4,5,6,7,7a-octahydroindol-1-yl)ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H28N2O3S/c1-14-10-15-6-4-5-7-18(15)24(14)21(25 )12-17-13-28-22(23-17)16-8-9-19(26-2)20(11-16)27-3/h8-9,11,13-15,18H,4-7,10,12 H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XSPMXFHAFKZHJJ-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 { 43, 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 "400.18206393" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H28N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "400.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2CCCCC2N1C(=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 "CC1CC2CCCCC2N1C(=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 { 799, 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 "400.18206393" } }, count { heavy-atom 28, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }