PC-Compounds ::= { { id { id cid 39071282 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 16, 7, 10, 15, 9, 11, 13, 9, 12, 8, 13, 7, 8, 9, 14, 10, 16, 12, 17, 20, 29, 18, 30, 19, 31, 21, 22, 32, 19, 33, 34, 23, 35, 24, 25, 23, 36, 37, 26, 38, 27, 39, 28, 40, 28, 41, 42 }, order { double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 87487, 10, -4 }, { 70544, 10, -4 }, { 49905, 10, -4 }, { 40443, 10, -4 }, { 67226, 10, -4 }, { 58565, 10, -4 }, { 60657, 10, -4 }, { 67226, 10, -4 }, { 49905, 10, -4 }, { 74596, 10, -4 }, { 40443, 10, -4 }, { 34607, 10, -4 }, { 58565, 10, -4 }, { 5445, 10, -3 }, { 7491, 10, -3 }, { 84381, 10, -4 }, { 36369, 10, -4 }, { 58596, 10, -4 }, { 68895, 10, -4 }, { 24293, 10, -4 }, { 91059, 10, -4 }, { 26079, 10, -4 }, { 2, 10, 0 }, { 87953, 10, -4 }, { 100844, 10, -4 }, { 94631, 10, -4 }, { 107523, 10, -4 }, { 104416, 10, -4 }, { 58565, 10, -4 }, { 48291, 10, -4 }, { 81083, 10, -4 }, { 40067, 10, -4 }, { 54937, 10, -4 }, { 71444, 10, -4 }, { 20711, 10, -4 }, { 23574, 10, -4 }, { 13831, 10, -4 }, { 81886, 10, -4 }, { 10277, 10, -3 }, { 92705, 10, -4 }, { 113589, 10, -4 }, { 108557, 10, -4 } }, y { { 982, 10, -3 }, { -10825, 10, -4 }, { 14924, 10, -4 }, { 1876, 10, -4 }, { 14924, 10, -4 }, { -76, 10, -4 }, { -9794, 10, -4 }, { 4924, 10, -4 }, { 4924, 10, -4 }, { -1747, 10, -4 }, { 17971, 10, -4 }, { 9924, 10, -4 }, { 19924, 10, -4 }, { -18082, 10, -4 }, { -20215, 10, -4 }, { 315, 10, -4 }, { 27491, 10, -4 }, { -2757, 10, -3 }, { -28644, 10, -4 }, { 10838, 10, -4 }, { -7128, 10, -4 }, { 28644, 10, -4 }, { 20261, 10, -4 }, { -16633, 10, -4 }, { -5066, 10, -4 }, { -24076, 10, -4 }, { -12509, 10, -4 }, { -22014, 10, -4 }, { 26124, 10, -4 }, { -17368, 10, -4 }, { -20786, 10, -4 }, { 32467, 10, -4 }, { -32575, 10, -4 }, { -34296, 10, -4 }, { 5777, 10, -4 }, { 34315, 10, -4 }, { 2088, 10, -3 }, { -17912, 10, -4 }, { 827, 10, -4 }, { -29969, 10, -4 }, { -1123, 10, -3 }, { -26629, 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 }, aid1 { 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 11, 11, 12, 14, 15, 17, 18, 20, 21, 21, 22, 24, 25, 26, 27 }, aid2 { 7, 10, 15, 9, 11, 13, 9, 12, 8, 13, 7, 8, 9, 14, 10, 12, 17, 20, 18, 19, 22, 19, 23, 24, 25, 23, 26, 27, 28, 28 } } } } } }, 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 { 605, 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 3 }, { 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 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 "2021.10.14" }, value binary '00000371C07BA000000000000000000000000000000162C000003C78 8100000000005801FE00001E00000000000C0CC19F043DF0FF0C1800A803B677640082802D3712 A009D821B874D88868FAC0DDF1942588688002C8C9E71889C09E00000000000000200000000000 000040000000000000'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 "phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014, 19]icosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)methanone" }, { 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 "phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014, 19]eicosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)methanone" }, { 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 "phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-y l)methanone" }, { 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 "phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014, 19]icosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)methanone" }, { 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 "phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014, 19]icosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)methanone" }, { 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 "phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014, 19]eicosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H14N4O/c28-22(15-8-2-1-3-9-15)21-20-19(18-12-6 -7-13-26(18)21)23-25-16-10-4-5-11-17(16)27(23)14-24-20/h1-14H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FXCNUJDOOAWLFB-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 { 61, 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 "362.11676108" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H14N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "362.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)C2=C3C(=C4N2C=CC=C4)C5=NC6=CC=CC=C6N5C=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)C2=C3C(=C4N2C=CC=C4)C5=NC6=CC=CC=C6N5C=N3" }, { 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 { 517, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "362.11676108" } }, count { heavy-atom 28, 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 } } }