PC-Compounds ::= { { id { id cid 14381365 }, 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 }, element { o, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 24, 24, 25, 25, 29, 30, 30, 30 }, aid2 { 23, 29, 26, 27, 29, 23, 27, 45, 28, 8, 9, 11, 13, 10, 12, 14, 10, 15, 19, 16, 20, 17, 24, 31, 18, 24, 32, 21, 23, 33, 22, 23, 34, 17, 25, 35, 18, 25, 36, 18, 37, 38, 21, 26, 39, 22, 26, 40, 22, 41, 42, 27, 43, 28, 44, 30, 46, 47, 48 }, order { single, single, double, double, double, single, single, single, triple, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 12, below 14, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 15, below 19, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 9, bottom 16, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 7, top 17, bottom 24, below 31, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 18, bottom 24, below 32, parity any, type tetrahedral }, tetrahedral { center 13, above 7, top 21, bottom 23, below 33, parity any, type tetrahedral }, tetrahedral { center 14, above 8, top 22, bottom 23, below 34, parity any, type tetrahedral }, tetrahedral { center 15, above 9, top 17, bottom 25, below 35, parity any, type tetrahedral }, tetrahedral { center 16, above 10, top 18, bottom 25, below 36, parity any, type tetrahedral }, tetrahedral { center 17, above 11, top 15, bottom 18, below 37, parity any, type tetrahedral }, tetrahedral { center 18, above 12, top 16, bottom 17, below 38, parity any, type tetrahedral }, tetrahedral { center 19, above 9, top 21, bottom 26, below 39, parity any, type tetrahedral }, tetrahedral { center 20, above 10, top 22, bottom 26, below 40, parity any, type tetrahedral }, tetrahedral { center 21, above 13, top 19, bottom 22, below 41, parity any, type tetrahedral }, tetrahedral { center 22, above 14, top 20, bottom 21, below 42, 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 }, conformers { { x { { 3732, 10, -3 }, { 103151, 10, -4 }, { 6094, 10, -3 }, { 28696, 10, -4 }, { 43907, 10, -4 }, { 98495, 10, -4 }, { 69602, 10, -4 }, { 62531, 10, -4 }, { 76673, 10, -4 }, { 69602, 10, -4 }, { 74138, 10, -4 }, { 53685, 10, -4 }, { 74368, 10, -4 }, { 48331, 10, -4 }, { 85519, 10, -4 }, { 65066, 10, -4 }, { 83955, 10, -4 }, { 55249, 10, -4 }, { 90872, 10, -4 }, { 64836, 10, -4 }, { 89259, 10, -4 }, { 49945, 10, -4 }, { 45993, 10, -4 }, { 52555, 10, -4 }, { 86648, 10, -4 }, { 93211, 10, -4 }, { 53655, 10, -4 }, { 92572, 10, -4 }, { 28672, 10, -4 }, { 2, 10, 0 }, { 73216, 10, -4 }, { 47543, 10, -4 }, { 73096, 10, -4 }, { 42223, 10, -4 }, { 91661, 10, -4 }, { 65988, 10, -4 }, { 88339, 10, -4 }, { 50865, 10, -4 }, { 96981, 10, -4 }, { 66108, 10, -4 }, { 93643, 10, -4 }, { 45561, 10, -4 }, { 46355, 10, -4 }, { 9242, 10, -3 }, { 38979, 10, -4 }, { 23087, 10, -4 }, { 14623, 10, -4 }, { 16913, 10, -4 } }, y { { 217, 10, -4 }, { 4099, 10, -4 }, { -21646, 10, -4 }, { -14804, 10, -4 }, { -14297, 10, -4 }, { 21646, 10, -4 }, { -6854, 10, -4 }, { 217, 10, -4 }, { 217, 10, -4 }, { 7288, 10, -4 }, { -157, 10, -2 }, { 4753, 10, -4 }, { -21054, 10, -4 }, { 4983, 10, -4 }, { -4319, 10, -4 }, { 16134, 10, -4 }, { -14136, 10, -4 }, { 1457, 10, -3 }, { -4549, 10, -4 }, { 21488, 10, -4 }, { -1944, 10, -3 }, { 19874, 10, -4 }, { -4762, 10, -4 }, { -5098, 10, -4 }, { 5533, 10, -4 }, { 5196, 10, -4 }, { -14797, 10, -4 }, { 1359, 10, -3 }, { -4804, 10, -4 }, { 176, 10, -4 }, { -21831, 10, -4 }, { 5594, 10, -4 }, { -27122, 10, -4 }, { 6043, 10, -4 }, { -516, 10, -3 }, { 22265, 10, -4 }, { -1852, 10, -3 }, { 18954, 10, -4 }, { -5609, 10, -4 }, { 27556, 10, -4 }, { -23824, 10, -4 }, { 24258, 10, -4 }, { -5094, 10, -4 }, { 3267, 10, -4 }, { -1806, 10, -3 }, { 5552, 10, -4 }, { 3263, 10, -4 }, { -5201, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 11, 12, 15, 16, 24, 24, 23, 23, 25, 25, 15, 17, 26, 26, 19, 21 } } } } } }, 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 { 124, 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 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 1 }, { 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 '00000371E07B3800000000000000000000000000600183060C180000 0000058B183000000000001E00100000000F0C818000020802C004001804819018000000000000 000000010000010080120080000E000004140080000998CDF0DF80000000000000008000040000 200001A0000D000000'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 "(12-cyano-7,21-dioxo-6-azadodecacyclo[11.9.0.01,16.02,11.0 2,20.03,9.03,16.04,19.05,17.08,15.010,14.018,22]docosan-5-yl) acetate" }, { 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 "acetic acid (12-cyano-7,21-dioxo-6-azadodecacyclo[11.9.0.01,16.02,11.02,20.03,9.03,16.04, 19.05,17.08,15.010,14.018,22]docosan-5-yl) ester" }, { 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 "(12-cyano-7,21-dioxo-6-azadodecacyclo[11.9.0.01,16.02,11.02,20.03,9.03,16.04 ,19.05,17.08,15.010,14.018,22]docosan-5-yl) acetate" }, { 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 "(12-cyano-7,21-dioxo-6-azadodecacyclo[11.9.0.01,16.02,11.0 2,20.03,9.03,16.04,19.05,17.08,15.010,14.018,22]docosan-5-yl) acetate" }, { 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 "[12-cyano-7,21-bis(oxidanylidene)-6-azadodecacyclo[11.9.0. 01,16.02,11.02,20.03,9.03,16.04,19.05,17.08,15.010,14.018,22]docosan-5-yl] ethanoate" }, { 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 "acetic acid (12-cyano-7,21-diketo-6-azadodecacyclo[11.9.0.01,16.02,11.02,20.03,9.03,16.04 ,19.05,17.08,15.010,14.018,22]docosan-5-yl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H18N2O4/c1-3(27)30-24-17-7-8-15-16(28)14(7)20- 10-4(2-25)11-6-5(10)12-9(19(29)26-24)13(6)23(18(8)24,21(11,15)20)22(12,17)20/h 4-15,17-18H,1H3,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PBFLCNYMGYAURF-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 { -8, 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 "398.12665706" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H18N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)OC12C3C4C5C1C67C38C9C1C(C6C9C(=O)N2)C2C73C5C(=O)C4C3 8C1C2C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)OC12C3C4C5C1C67C38C9C1C(C6C9C(=O)N2)C2C73C5C(=O)C4C3 8C1C2C#N" }, { 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 { 963, 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 "398.12665706" } }, count { heavy-atom 30, atom-chiral 16, atom-chiral-def 0, atom-chiral-undef 16, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }