PC-Compounds ::= { { id { id cid 39071311 }, 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 }, 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, c, h, h, 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, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 16, 8, 11, 12, 9, 10, 15, 7, 12, 8, 13, 7, 8, 9, 10, 14, 16, 13, 17, 18, 21, 19, 30, 20, 31, 22, 23, 32, 33, 34, 35, 20, 36, 37, 24, 38, 25, 26, 24, 39, 40, 27, 41, 28, 42, 29, 43, 29, 44, 45 }, order { double, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, double, single, double, double, single, double, single, single, single, 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, 43, 44, 45 }, conformers { { x { { 87487, 10, -4 }, { 49905, 10, -4 }, { 70544, 10, -4 }, { 67226, 10, -4 }, { 40443, 10, -4 }, { 58565, 10, -4 }, { 67226, 10, -4 }, { 49905, 10, -4 }, { 60657, 10, -4 }, { 74596, 10, -4 }, { 40443, 10, -4 }, { 58565, 10, -4 }, { 34607, 10, -4 }, { 5445, 10, -3 }, { 7491, 10, -3 }, { 84381, 10, -4 }, { 36369, 10, -4 }, { 58565, 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 }, { 48291, 10, -4 }, { 81083, 10, -4 }, { 40067, 10, -4 }, { 64765, 10, -4 }, { 58565, 10, -4 }, { 52365, 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 { { 918, 10, -3 }, { 14284, 10, -4 }, { -11465, 10, -4 }, { 14284, 10, -4 }, { 1236, 10, -4 }, { -716, 10, -4 }, { 4284, 10, -4 }, { 4284, 10, -4 }, { -10434, 10, -4 }, { -2387, 10, -4 }, { 17331, 10, -4 }, { 19284, 10, -4 }, { 9284, 10, -4 }, { -18722, 10, -4 }, { -20855, 10, -4 }, { -325, 10, -4 }, { 26851, 10, -4 }, { 29284, 10, -4 }, { -2821, 10, -3 }, { -29284, 10, -4 }, { 10198, 10, -4 }, { -7768, 10, -4 }, { 28004, 10, -4 }, { 19621, 10, -4 }, { -17273, 10, -4 }, { -5706, 10, -4 }, { -24716, 10, -4 }, { -13149, 10, -4 }, { -22654, 10, -4 }, { -18008, 10, -4 }, { -21426, 10, -4 }, { 31827, 10, -4 }, { 29284, 10, -4 }, { 35484, 10, -4 }, { 29284, 10, -4 }, { -33215, 10, -4 }, { -34936, 10, -4 }, { 5137, 10, -4 }, { 33675, 10, -4 }, { 2024, 10, -3 }, { -18552, 10, -4 }, { 187, 10, -4 }, { -3061, 10, -3 }, { -1187, 10, -3 }, { -27269, 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, 9, 11, 11, 13, 14, 15, 17, 19, 21, 22, 22, 23, 25, 26, 27, 28 }, aid2 { 8, 11, 12, 9, 10, 15, 7, 12, 8, 13, 7, 8, 9, 10, 14, 13, 17, 21, 19, 20, 23, 20, 24, 25, 26, 24, 27, 28, 29, 29 } } } } } }, 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 { 634, 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 '00000371E07BA000000000000000000000000000000162C000003C78 8100000000005801FE00001E00000000000C0CC19F043FF0FF0C1800A803B677640082802D3712 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 "(12-methyl-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)-phenyl-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 "(12-methyl-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)-phenylmethanone" }, { 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 "(12-methyl-8,11,13,20-tetrazapentacyclo[11.7.0.02,10< /SUP>.03,8.014,19]icosa-1(20),2,4,6,9,11,14,16,18-nonaen -9-yl)-phenylmethanone" }, { 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 "(12-methyl-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)-phenylmethanone" }, { 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 "(12-methyl-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)-phenyl-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 "(12-methyl-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)-phenyl-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/C24H16N4O/c1-15-25-21-20(24-26-17-11-5-6-12-18(17 )28(15)24)19-13-7-8-14-27(19)22(21)23(29)16-9-3-2-4-10-16/h2-14H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AHNQWVJZOOJUNC-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 { 65, 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 "376.13241115" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H16N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "376.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=C(N3C=CC=CC3=C2C4=NC5=CC=CC=C5N14)C(=O)C6=CC=CC=C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=C(N3C=CC=CC3=C2C4=NC5=CC=CC=C5N14)C(=O)C6=CC=CC=C6" }, { 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 "376.13241115" } }, count { heavy-atom 29, 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 } } }