PC-Compounds ::= { { id { id cid 3571576 }, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, element { o, o, n, n, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 38, 38, 39, 40, 40, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 48, 49 }, aid2 { 36, 90, 37, 91, 5, 6, 34, 7, 8, 35, 38, 39, 40, 41, 11, 15, 17, 18, 12, 16, 19, 20, 13, 50, 51, 14, 52, 53, 21, 22, 23, 24, 25, 26, 27, 32, 28, 33, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 29, 84, 30, 85, 31, 36, 31, 37, 86, 87, 34, 88, 35, 89, 36, 37, 39, 42, 43, 41, 44, 45, 46, 92, 47, 93, 48, 94, 49, 95, 47, 96, 97, 49, 98, 99 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, conformers { { x { { 62619, 10, -4 }, { 92619, 10, -4 }, { 52619, 10, -4 }, { 112619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 108568, 10, -4 }, { 122506, 10, -4 }, { 82619, 10, -4 }, { 112619, 10, -4 }, { 87619, 10, -4 }, { 117619, 10, -4 }, { 82619, 10, -4 }, { 127619, 10, -4 }, { 77619, 10, -4 }, { 107619, 10, -4 }, { 73958, 10, -4 }, { 91279, 10, -4 }, { 121279, 10, -4 }, { 103959, 10, -4 }, { 77619, 10, -4 }, { 91279, 10, -4 }, { 73958, 10, -4 }, { 137619, 10, -4 }, { 127619, 10, -4 }, { 127619, 10, -4 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 112619, 10, -4 }, { 62619, 10, -4 }, { 107619, 10, -4 }, { 67619, 10, -4 }, { 97619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 115938, 10, -4 }, { 124598, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 115938, 10, -4 }, { 133258, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 124598, 10, -4 }, { 133258, 10, -4 }, { 92368, 10, -4 }, { 92368, 10, -4 }, { 118695, 10, -4 }, { 111793, 10, -4 }, { 77058, 10, -4 }, { 68589, 10, -4 }, { 70858, 10, -4 }, { 88179, 10, -4 }, { 96648, 10, -4 }, { 94379, 10, -4 }, { 118179, 10, -4 }, { 126648, 10, -4 }, { 124379, 10, -4 }, { 107059, 10, -4 }, { 98589, 10, -4 }, { 100859, 10, -4 }, { 82988, 10, -4 }, { 74519, 10, -4 }, { 72249, 10, -4 }, { 94379, 10, -4 }, { 96648, 10, -4 }, { 88179, 10, -4 }, { 70858, 10, -4 }, { 68589, 10, -4 }, { 77058, 10, -4 }, { 137619, 10, -4 }, { 143819, 10, -4 }, { 137619, 10, -4 }, { 133819, 10, -4 }, { 127619, 10, -4 }, { 121419, 10, -4 }, { 121419, 10, -4 }, { 127619, 10, -4 }, { 133819, 10, -4 }, { 88819, 10, -4 }, { 94519, 10, -4 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 64519, 10, -4 }, { 118819, 10, -4 }, { 65719, 10, -4 }, { 86419, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 110568, 10, -4 }, { 138628, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 124598, 10, -4 }, { 138628, 10, -4 } }, y { { -6276, 10, -4 }, { -23597, 10, -4 }, { 11044, 10, -4 }, { -23597, 10, -4 }, { 19092, 10, -4 }, { 2997, 10, -4 }, { -32675, 10, -4 }, { -24627, 10, -4 }, { 28365, 10, -4 }, { 11044, 10, -4 }, { 37025, 10, -4 }, { 19704, 10, -4 }, { 45685, 10, -4 }, { 19704, 10, -4 }, { 19704, 10, -4 }, { 2384, 10, -4 }, { 33365, 10, -4 }, { 23365, 10, -4 }, { 6044, 10, -4 }, { 16044, 10, -4 }, { 54346, 10, -4 }, { 50685, 10, -4 }, { 40685, 10, -4 }, { 19704, 10, -4 }, { 29704, 10, -4 }, { 9704, 10, -4 }, { 11044, 10, -4 }, { 2384, 10, -4 }, { 2384, 10, -4 }, { -6276, 10, -4 }, { -6276, 10, -4 }, { 19704, 10, -4 }, { -6276, 10, -4 }, { 11044, 10, -4 }, { -14936, 10, -4 }, { 2384, 10, -4 }, { -14936, 10, -4 }, { 16044, 10, -4 }, { 6044, 10, -4 }, { -39346, 10, -4 }, { -34346, 10, -4 }, { 21044, 10, -4 }, { 1044, 10, -4 }, { -49346, 10, -4 }, { -39346, 10, -4 }, { 16044, 10, -4 }, { 6044, 10, -4 }, { -54346, 10, -4 }, { -49346, 10, -4 }, { 3304, 10, -3 }, { 4101, 10, -3 }, { 2581, 10, -3 }, { 21825, 10, -4 }, { 38734, 10, -4 }, { 36465, 10, -4 }, { 27995, 10, -4 }, { 17995, 10, -4 }, { 20265, 10, -4 }, { 28734, 10, -4 }, { 675, 10, -4 }, { 2944, 10, -4 }, { 11414, 10, -4 }, { 21414, 10, -4 }, { 19144, 10, -4 }, { 10675, 10, -4 }, { 57446, 10, -4 }, { 59715, 10, -4 }, { 51246, 10, -4 }, { 45316, 10, -4 }, { 53785, 10, -4 }, { 56055, 10, -4 }, { 46055, 10, -4 }, { 37585, 10, -4 }, { 35316, 10, -4 }, { 13504, 10, -4 }, { 19704, 10, -4 }, { 25904, 10, -4 }, { 29704, 10, -4 }, { 35904, 10, -4 }, { 29704, 10, -4 }, { 9704, 10, -4 }, { 3504, 10, -4 }, { 9704, 10, -4 }, { 11044, 10, -4 }, { 7753, 10, -4 }, { -8397, 10, -4 }, { -12382, 10, -4 }, { 25074, 10, -4 }, { -6276, 10, -4 }, { -11646, 10, -4 }, { -23597, 10, -4 }, { 27244, 10, -4 }, { -5156, 10, -4 }, { -52446, 10, -4 }, { -36246, 10, -4 }, { 19144, 10, -4 }, { 2944, 10, -4 }, { -60546, 10, -4 }, { -52446, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 6, 7, 8, 15, 15, 16, 16, 27, 28, 29, 30, 32, 33, 34, 35, 38, 38, 39, 40, 40, 41, 42, 43, 44, 45, 46, 48 }, aid2 { 5, 6, 7, 8, 38, 39, 40, 41, 27, 32, 28, 33, 29, 30, 36, 37, 34, 35, 36, 37, 39, 42, 43, 41, 44, 45, 46, 47, 48, 49, 47, 49 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 989, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371F07FB000000000000000000000000000000162C000003060 C180000000005801FE00001E00080800000E0C819E0032C6B0000200A203246240009204042032 00189820357C980A66A292919380700064C81108D80790E0F40FA0000240000810204000048000 102040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy- 5-(1,1,3,3-tetramethylbutyl)phenyl]methyl]-4-(1,1,3,3-tetramethylbutyl)phenol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-benzotriazolyl)-6-[[3-(2-benzotriazolyl)-2-hydroxy-5- (2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy- 5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phe nol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy- 5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phe nol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-oxidanyl -5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)ph enol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(benzotriazol-2-yl)-6-[3-(benzotriazol-2-yl)-2-hydroxy-5 -(1,1,3,3-tetramethylbutyl)benzyl]-4-(1,1,3,3-tetramethylbutyl)phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34( 22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(3 7(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FQUNFJULCYSSOP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 128, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "658.39952486" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C41H50N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "658.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)CC4=C(C (=CC(=C4)C(C)(C)CC(C)(C)C)N5N=C6C=CC=CC6=N5)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)CC4=C(C (=CC(=C4)C(C)(C)CC(C)(C)C)N5N=C6C=CC=CC6=N5)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 102, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "658.39952486" } }, count { heavy-atom 49, 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 } } }