PC-Compounds ::= { { id { id cid 51585474 }, 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 }, element { br, cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 26, 27 }, aid2 { 24, 25, 14, 15, 6, 9, 11, 10, 12, 14, 15, 17, 9, 10, 14, 28, 15, 29, 16, 30, 13, 31, 32, 13, 33, 34, 35, 36, 18, 19, 22, 23, 20, 37, 21, 38, 24, 39, 24, 40, 25, 41, 26, 42, 27, 27, 43, 44 }, order { single, single, 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, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 14, bottom 10, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 8, bottom 15, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 16, bottom 8, below 30, parity counterclockwise, 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 }, conformers { { x { { 98138, 10, -4 }, { 25352, 10, -4 }, { 56552, 10, -4 }, { 45704, 10, -4 }, { 69626, 10, -4 }, { 77716, 10, -4 }, { 48532, 10, -4 }, { 64626, 10, -4 }, { 61536, 10, -4 }, { 74626, 10, -4 }, { 72723, 10, -4 }, { 85744, 10, -4 }, { 82663, 10, -4 }, { 56569, 10, -4 }, { 51595, 10, -4 }, { 80504, 10, -4 }, { 39021, 10, -4 }, { 90449, 10, -4 }, { 76437, 10, -4 }, { 96327, 10, -4 }, { 82315, 10, -4 }, { 36942, 10, -4 }, { 3159, 10, -3 }, { 9226, 10, -3 }, { 27431, 10, -4 }, { 22079, 10, -4 }, { 2, 10, 0 }, { 67242, 10, -4 }, { 58899, 10, -4 }, { 71812, 10, -4 }, { 66661, 10, -4 }, { 7338, 10, -3 }, { 91404, 10, -4 }, { 88854, 10, -4 }, { 82017, 10, -4 }, { 88728, 10, -4 }, { 92971, 10, -4 }, { 70271, 10, -4 }, { 102493, 10, -4 }, { 79793, 10, -4 }, { 4155, 10, -3 }, { 32879, 10, -4 }, { 17472, 10, -4 }, { 14103, 10, -4 } }, y { { 28598, 10, -4 }, { 21952, 10, -4 }, { 12059, 10, -4 }, { -21328, 10, -4 }, { -19151, 10, -4 }, { -13274, 10, -4 }, { -3791, 10, -4 }, { -3763, 10, -4 }, { -13274, 10, -4 }, { -3763, 10, -4 }, { -28598, 10, -4 }, { -19138, 10, -4 }, { -28589, 10, -4 }, { 2059, 10, -4 }, { -13248, 10, -4 }, { 4327, 10, -4 }, { -701, 10, -4 }, { 3282, 10, -4 }, { 13463, 10, -4 }, { 11372, 10, -4 }, { 21553, 10, -4 }, { 9081, 10, -4 }, { -7392, 10, -4 }, { 20508, 10, -4 }, { 12171, 10, -4 }, { -4302, 10, -4 }, { 548, 10, -3 }, { 4324, 10, -4 }, { -21354, 10, -4 }, { 1761, 10, -4 }, { -29899, 10, -4 }, { -34763, 10, -4 }, { -21667, 10, -4 }, { -13774, 10, -4 }, { -34755, 10, -4 }, { -2988, 10, -3 }, { -2382, 10, -4 }, { 14111, 10, -4 }, { 10724, 10, -4 }, { 27217, 10, -4 }, { 13229, 10, -4 }, { -13456, 10, -4 }, { -845, 10, -3 }, { 7396, 10, -4 } }, style { annotation { wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 10, 16, 16, 17, 17, 18, 19, 20, 21, 22, 23, 25, 26 }, aid2 { 28, 29, 16, 18, 19, 22, 23, 20, 21, 24, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 626, 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 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 2 }, { 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 '00000371E07B3000041000000000000000000000000162C580003060 00000000162C00014000001E0248000001AD2AC1982430C0830000008802255250008200002107 041888018866A808603AC1D3B1942008608420C8CA171D88C08E02000000020000000400000004 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 "(2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-tria zatricyclo[6.3.0.02,6]undecane-3,5-dione" }, { 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 "(2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-tria zatricyclo[6.3.0.02,6]undecane-3,5-dione" }, { 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 "(2S,6S,7R)-7-(4-bromophenyl)-4-(3-chl orophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione" }, { 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 "(2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-tria zatricyclo[6.3.0.02,6]undecane-3,5-dione" }, { 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 "(2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-tria zatricyclo[6.3.0.02,6]undecane-3,5-dione" }, { 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 "(2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-tria zatricyclo[6.3.0.02,6]undecane-3,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H17BrClN3O2/c21-13-7-5-12(6-8-13)17-16-18(24-1 0-2-9-23(17)24)20(27)25(19(16)26)15-4-1-3-14(22)11-15/h1,3-8,11,16-18H,2,9-10H 2/t16-,17-,18-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LTXBXKMAYZVNNP-BZSNNMDCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 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 "445.01927" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H17BrClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN2C(C3C(N2C1)C(=O)N(C3=O)C4=CC(=CC=C4)Cl)C5=CC=C(C=C5)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN2[C@H]([C@H]3[C@H](N2C1)C(=O)N(C3=O)C4=CC(=CC=C4)Cl)C5 =CC=C(C=C5)Br" }, { 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 { 439, 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 "445.01927" } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }