PC-Compounds ::= { { id { id cid 356604 }, 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 }, element { o, o, o, o, o, 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, 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, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32 }, aid2 { 14, 17, 29, 18, 30, 17, 18, 12, 13, 21, 15, 16, 22, 19, 27, 20, 28, 12, 14, 15, 17, 13, 14, 16, 18, 19, 33, 20, 34, 35, 36, 37, 38, 23, 24, 39, 40, 41, 42, 43, 44, 25, 45, 26, 46, 31, 47, 32, 48, 31, 49, 32, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { double, single, single, single, single, double, double, 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, double, double, 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 } }, stereo { tetrahedral { center 10, above 12, top 14, bottom 15, below 17, parity any, type tetrahedral }, tetrahedral { center 11, above 13, top 14, bottom 16, below 18, parity any, type tetrahedral }, tetrahedral { center 12, above 6, top 10, bottom 19, below 33, parity any, type tetrahedral }, tetrahedral { center 13, above 6, top 11, bottom 20, below 34, 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, 57, 58 }, conformers { { x { { 50182, 10, -4 }, { 74796, 10, -4 }, { 69895, 10, -4 }, { 58066, 10, -4 }, { 56605, 10, -4 }, { 3946, 10, -3 }, { 80448, 10, -4 }, { 26157, 10, -4 }, { 48354, 10, -4 }, { 62548, 10, -4 }, { 5996, 10, -3 }, { 42216, 10, -4 }, { 4775, 10, -3 }, { 55182, 10, -4 }, { 76865, 10, -4 }, { 72677, 10, -4 }, { 65136, 10, -4 }, { 60832, 10, -4 }, { 36059, 10, -4 }, { 43055, 10, -4 }, { 30063, 10, -4 }, { 90108, 10, -4 }, { 39805, 10, -4 }, { 33062, 10, -4 }, { 33649, 10, -4 }, { 28367, 10, -4 }, { 2, 10, 0 }, { 4366, 10, -3 }, { 77384, 10, -4 }, { 70766, 10, -4 }, { 23746, 10, -4 }, { 33666, 10, -4 }, { 3613, 10, -3 }, { 52405, 10, -4 }, { 82943, 10, -4 }, { 76674, 10, -4 }, { 68832, 10, -4 }, { 77086, 10, -4 }, { 27942, 10, -4 }, { 24236, 10, -4 }, { 32183, 10, -4 }, { 88503, 10, -4 }, { 96096, 10, -4 }, { 91712, 10, -4 }, { 45945, 10, -4 }, { 29776, 10, -4 }, { 35971, 10, -4 }, { 22171, 10, -4 }, { 1386, 10, -3 }, { 46945, 10, -4 }, { 83373, 10, -4 }, { 78989, 10, -4 }, { 71395, 10, -4 }, { 64589, 10, -4 }, { 71306, 10, -4 }, { 76942, 10, -4 }, { 19929, 10, -4 }, { 30755, 10, -4 } }, y { { 29928, 10, -4 }, { 23689, 10, -4 }, { -12406, 10, -4 }, { 28172, 10, -4 }, { -17243, 10, -4 }, { -1282, 10, -4 }, { 129, 10, -4 }, { 14819, 10, -4 }, { -24184, 10, -4 }, { 11442, 10, -4 }, { 1783, 10, -4 }, { 833, 10, -3 }, { -6874, 10, -4 }, { 21268, 10, -4 }, { 9465, 10, -4 }, { -6164, 10, -4 }, { 21101, 10, -4 }, { -8179, 10, -4 }, { 16211, 10, -4 }, { -15704, 10, -4 }, { -4702, 10, -4 }, { -2459, 10, -4 }, { 25482, 10, -4 }, { -16053, 10, -4 }, { 33362, 10, -4 }, { -24882, 10, -4 }, { 22699, 10, -4 }, { -33014, 10, -4 }, { 33348, 10, -4 }, { -22368, 10, -4 }, { 31971, 10, -4 }, { -33362, 10, -4 }, { 7147, 10, -4 }, { -10969, 10, -4 }, { 10688, 10, -4 }, { 15662, 10, -4 }, { -11027, 10, -4 }, { -10522, 10, -4 }, { 1124, 10, -4 }, { -6823, 10, -4 }, { -10528, 10, -4 }, { -8448, 10, -4 }, { -4064, 10, -4 }, { 353, 10, -3 }, { 26345, 10, -4 }, { -10795, 10, -4 }, { 39111, 10, -4 }, { -25099, 10, -4 }, { 21836, 10, -4 }, { -38271, 10, -4 }, { 31744, 10, -4 }, { 39337, 10, -4 }, { 34953, 10, -4 }, { -22908, 10, -4 }, { -28544, 10, -4 }, { -21828, 10, -4 }, { 36856, 10, -4 }, { -38837, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 11, 12, 13, 19, 20, 23, 24, 25, 26, 27, 28 }, aid2 { 19, 27, 20, 28, 17, 18, 19, 20, 23, 24, 25, 26, 31, 32, 31, 32 } } } } } }, 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 { 705, 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 9 }, { 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 0 }, { 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 6 }, { 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 '00000371E07BB8000000000000000000000000000000000000002C58 B160000016000001E000001E00000000000E2CC196063E8893081400A801B4F74C008280203102 2008D8213864980860FEC8D19194200866A000C8C807BCFFEB9F00000000000000000000000000 000000000000000000'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 "dimethyl 3,7-dimethyl-9-oxo-2,4-bis(2-pyridyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicar boxylate" }, { 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 "3,7-dimethyl-9-oxo-2,4-bis(2-pyridinyl)-3,7-diazabicyclo[3 .3.1]nonane-1,5-dicarboxylic acid dimethyl ester" }, { 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 "dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicar boxylate" }, { 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 "dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicar boxylate" }, { 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 "dimethyl 3,7-dimethyl-9-oxidanylidene-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane -1,5-dicarboxylate" }, { 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 "9-keto-3,7-dimethyl-2,4-bis(2-pyridyl)-3,7-diazabicyclo[3. 3.1]nonane-1,5-dicarboxylic acid dimethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H26N4O5/c1-26-13-22(20(29)31-3)17(15-9-5-7-11- 24-15)27(2)18(16-10-6-8-12-25-16)23(14-26,19(22)28)21(30)32-4/h5-12,17-18H,13- 14H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NXOACBKUEYYEQP-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 { 4, 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 "438.19031994" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H26N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "438.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CC2(C(N(C(C(C1)(C2=O)C(=O)OC)C3=CC=CC=N3)C)C4=CC=CC=N4) C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CC2(C(N(C(C(C1)(C2=O)C(=O)OC)C3=CC=CC=N3)C)C4=CC=CC=N4) C(=O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "438.19031994" } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }