PC-Compounds ::= { { id { id cid 24792665 }, 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 { br, br, o, o, o, o, 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, 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, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 36, 36 }, aid2 { 34, 37, 15, 16, 17, 18, 10, 13, 18, 15, 17, 21, 16, 18, 22, 11, 14, 16, 12, 15, 38, 13, 17, 39, 19, 40, 20, 41, 42, 25, 26, 23, 24, 43, 27, 28, 29, 32, 33, 44, 45, 46, 47, 48, 49, 30, 50, 31, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 34, 61, 34, 62, 35, 63, 36, 64, 37, 65, 37, 66 }, order { 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, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 14, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 12, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 17, bottom 13, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 12, bottom 19, below 40, parity clockwise, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 88627, 10, -4 }, { 96664, 10, -4 }, { 36193, 10, -4 }, { 62184, 10, -4 }, { 47041, 10, -4 }, { 85749, 10, -4 }, { 68206, 10, -4 }, { 39021, 10, -4 }, { 73153, 10, -4 }, { 60116, 10, -4 }, { 52026, 10, -4 }, { 55116, 10, -4 }, { 65116, 10, -4 }, { 52026, 10, -4 }, { 42085, 10, -4 }, { 63212, 10, -4 }, { 47058, 10, -4 }, { 76233, 10, -4 }, { 70994, 10, -4 }, { 47958, 10, -4 }, { 29511, 10, -4 }, { 79031, 10, -4 }, { 38013, 10, -4 }, { 53836, 10, -4 }, { 66926, 10, -4 }, { 80939, 10, -4 }, { 2, 10, 0 }, { 32601, 10, -4 }, { 2642, 10, -3 }, { 72804, 10, -4 }, { 86817, 10, -4 }, { 88976, 10, -4 }, { 74963, 10, -4 }, { 82749, 10, -4 }, { 94854, 10, -4 }, { 80841, 10, -4 }, { 90786, 10, -4 }, { 49388, 10, -4 }, { 57732, 10, -4 }, { 62301, 10, -4 }, { 50317, 10, -4 }, { 56844, 10, -4 }, { 44314, 10, -4 }, { 37365, 10, -4 }, { 31847, 10, -4 }, { 38662, 10, -4 }, { 4882, 10, -3 }, { 5748, 10, -3 }, { 58852, 10, -4 }, { 6076, 10, -3 }, { 83461, 10, -4 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 }, { 38497, 10, -4 }, { 34517, 10, -4 }, { 26704, 10, -4 }, { 20524, 10, -4 }, { 24504, 10, -4 }, { 32317, 10, -4 }, { 70282, 10, -4 }, { 92983, 10, -4 }, { 91498, 10, -4 }, { 68797, 10, -4 }, { 10102, 10, -3 }, { 7832, 10, -3 } }, y { { 44774, 10, -4 }, { -44774, 10, -4 }, { -5152, 10, -4 }, { -22369, 10, -4 }, { 28235, 10, -4 }, { 112, 10, -4 }, { 2902, 10, -4 }, { 12385, 10, -4 }, { -12413, 10, -4 }, { -2975, 10, -4 }, { 2902, 10, -4 }, { 12413, 10, -4 }, { 12413, 10, -4 }, { -8853, 10, -4 }, { 2928, 10, -4 }, { -12422, 10, -4 }, { 18235, 10, -4 }, { -2961, 10, -4 }, { 20503, 10, -4 }, { -17989, 10, -4 }, { 15475, 10, -4 }, { -20503, 10, -4 }, { -19034, 10, -4 }, { -26079, 10, -4 }, { 29639, 10, -4 }, { 19458, 10, -4 }, { 18566, 10, -4 }, { 24986, 10, -4 }, { 5965, 10, -4 }, { 37729, 10, -4 }, { 27548, 10, -4 }, { -19458, 10, -4 }, { -29639, 10, -4 }, { 36684, 10, -4 }, { -27548, 10, -4 }, { -37729, 10, -4 }, { -36684, 10, -4 }, { -5178, 10, -4 }, { 205, 10, -2 }, { 17937, 10, -4 }, { -2893, 10, -4 }, { -12755, 10, -4 }, { -12973, 10, -4 }, { -12868, 10, -4 }, { -19683, 10, -4 }, { -252, 10, -2 }, { -29723, 10, -4 }, { -31095, 10, -4 }, { -22435, 10, -4 }, { 30287, 10, -4 }, { 13794, 10, -4 }, { 24462, 10, -4 }, { 20481, 10, -4 }, { 12669, 10, -4 }, { 2307, 10, -3 }, { 30882, 10, -4 }, { 26902, 10, -4 }, { 7881, 10, -4 }, { 68, 10, -4 }, { 4049, 10, -4 }, { 43393, 10, -4 }, { 269, 10, -2 }, { -13794, 10, -4 }, { -30287, 10, -4 }, { -269, 10, -2 }, { -43393, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 12, 13, 19, 19, 22, 22, 25, 26, 30, 31, 32, 33, 35, 36 }, aid2 { 14, 38, 39, 19, 25, 26, 32, 33, 30, 31, 34, 34, 35, 36, 37, 37 } } } } } }, 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 { 98, 10, 1 } }, { 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 4 }, { 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 '00000371E07B3800001800000000000000000000000162C580003060 00000000162C00014000001E0040000001ADA8C1980433C0830000008802255250008200002102 040888018864A888603AC0D1B1942008688722C8CA371D8BC09E82002000000000000400400000 000000000000000000'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 "(1S,2R,7S,8R)-4,7-bis(4-bromophenyl)-10-tert-butyl-2-isobu tyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone" }, { 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 "(1S,2R,7S,8R)-4,7-bis(4-bromophenyl)-10-tert-butyl-2-(2-me thylpropyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone" }, { 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 "(1S,2R,7S,8R)-4,7-bis(4-bromop henyl)-10-tert-butyl-2-(2-methylpropyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone" }, { 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 "(1S,2R,7S,8R)-4,7-bis(4-bromophenyl)-10-tert-butyl-2-(2-me thylpropyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone" }, { 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 "(1S,2R,7S,8R)-4,7-bis(4-bromophenyl)-10-tert-butyl-2-(2-me thylpropyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone" }, { 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 "(1S,2R,7S,8R)-4,7-bis(4-bromophenyl)-10-tert-butyl-2-isobu tyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-diquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H29Br2N3O4/c1-15(2)14-28-21-20(23(34)33(24(21) 35)27(3,4)5)22(16-6-8-17(29)9-7-16)32(28)26(37)31(25(28)36)19-12-10-18(30)11-1 3-19/h6-13,15,20-22H,14H2,1-5H3/t20-,21-,22-,28-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JYZRZWOXPUREAF-SOLZYKTISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 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 "631.05043" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H29Br2N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "631.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC12C3C(C(N1C(=O)N(C2=O)C4=CC=C(C=C4)Br)C5=CC=C(C=C5) Br)C(=O)N(C3=O)C(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C[C@]12[C@@H]3[C@H]([C@H](N1C(=O)N(C2=O)C4=CC=C(C=C4) Br)C5=CC=C(C=C5)Br)C(=O)N(C3=O)C(C)(C)C" }, { 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 { 78, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "629.05248" } }, count { heavy-atom 37, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }