PC-Compounds ::= { { id { id cid 2959217 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24, 26, 26, 27, 27, 27, 29, 29, 30, 30 }, aid2 { 14, 23, 25, 31, 56, 7, 9, 14, 25, 54, 55, 28, 10, 15, 16, 12, 14, 18, 20, 12, 13, 11, 32, 33, 13, 21, 34, 17, 19, 35, 36, 37, 38, 39, 40, 22, 24, 23, 26, 22, 41, 25, 28, 42, 43, 44, 27, 29, 45, 46, 47, 30, 48, 49, 50, 51, 31, 52, 31, 53 }, order { double, single, single, single, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 12, top 14, bottom 18, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 21, 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 }, conformers { { x { { 72409, 10, -4 }, { 55047, 10, -4 }, { 90348, 10, -4 }, { 60047, 10, -4 }, { 37726, 10, -4 }, { 26691, 10, -4 }, { 63854, 10, -4 }, { 55047, 10, -4 }, { 50047, 10, -4 }, { 57938, 10, -4 }, { 47888, 10, -4 }, { 46957, 10, -4 }, { 43197, 10, -4 }, { 63137, 10, -4 }, { 71853, 10, -4 }, { 7305, 10, -3 }, { 36803, 10, -4 }, { 63707, 10, -4 }, { 32992, 10, -4 }, { 46387, 10, -4 }, { 42416, 10, -4 }, { 29773, 10, -4 }, { 63707, 10, -4 }, { 27046, 10, -4 }, { 46387, 10, -4 }, { 72647, 10, -4 }, { 2, 10, 0 }, { 36539, 10, -4 }, { 72647, 10, -4 }, { 81707, 10, -4 }, { 81707, 10, -4 }, { 63542, 10, -4 }, { 56363, 10, -4 }, { 41695, 10, -4 }, { 75573, 10, -4 }, { 76812, 10, -4 }, { 68132, 10, -4 }, { 70616, 10, -4 }, { 78752, 10, -4 }, { 75485, 10, -4 }, { 28861, 10, -4 }, { 47605, 10, -4 }, { 39023, 10, -4 }, { 37227, 10, -4 }, { 25687, 10, -4 }, { 20997, 10, -4 }, { 28406, 10, -4 }, { 72575, 10, -4 }, { 18688, 10, -4 }, { 1394, 10, -3 }, { 21312, 10, -4 }, { 72575, 10, -4 }, { 87065, 10, -4 }, { 37726, 10, -4 }, { 32357, 10, -4 }, { 90324, 10, -4 } }, y { { 2583, 10, -4 }, { -2704, 10, -3 }, { -27282, 10, -4 }, { 8348, 10, -4 }, { -2704, 10, -3 }, { -15514, 10, -4 }, { 17677, 10, -4 }, { -7041, 10, -4 }, { 8348, 10, -4 }, { 25833, 10, -4 }, { 25112, 10, -4 }, { -1163, 10, -4 }, { 16195, 10, -4 }, { -1163, 10, -4 }, { 23678, 10, -4 }, { 1375, 10, -3 }, { -3485, 10, -4 }, { -1204, 10, -3 }, { 14108, 10, -4 }, { -1204, 10, -3 }, { 33482, 10, -4 }, { 4202, 10, -4 }, { -2204, 10, -3 }, { -5678, 10, -4 }, { -2204, 10, -3 }, { -6694, 10, -4 }, { 2085, 10, -4 }, { -13777, 10, -4 }, { -27387, 10, -4 }, { -11832, 10, -4 }, { -22249, 10, -4 }, { 28486, 10, -4 }, { 3183, 10, -3 }, { 24818, 10, -4 }, { 18718, 10, -4 }, { 27398, 10, -4 }, { 28637, 10, -4 }, { 8048, 10, -4 }, { 11315, 10, -4 }, { 19452, 10, -4 }, { 18732, 10, -4 }, { 36875, 10, -4 }, { 38671, 10, -4 }, { 30089, 10, -4 }, { 371, 10, -4 }, { -7037, 10, -4 }, { -11727, 10, -4 }, { -494, 10, -4 }, { 8144, 10, -4 }, { 772, 10, -4 }, { -3975, 10, -4 }, { -33587, 10, -4 }, { -8712, 10, -4 }, { -3324, 10, -3 }, { -2394, 10, -3 }, { -33482, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 9, 11, 12, 13, 17, 18, 18, 19, 23, 26, 29, 30 }, aid2 { 18, 12, 13, 21, 17, 19, 22, 23, 26, 22, 29, 30, 31, 31 } } } } } }, 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 { 888, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { 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 0 }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 81000000000058B14000001E00100800000F8C81980032C683400600980625525000A208002120 00088801064C890CA732C6B59B8C702865C415C8F80FBEF8FF8FE8000248001A0000D000049000 340000000000000000'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 "2'-amino-7 '-hydroxy-5,6,9,11,11-pentamethyl-2-oxo-spiro[1-azatricyclo[6.3.1.04,12]dodeca -4,6,8(12)-triene-3,4'-chromene]-3'-carbonitrile" }, { 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 "2'-amino-7'-hydroxy-5,6,9,11,11-pentamethyl-2-oxo-3 '-spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4 '-1-benzopyran]carbonitrile" }, { 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 "2'-amino-7'-hydroxy-5,6,9,11,11-pentamethyl-2-ox ospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'- chromene]-3'-carbonitrile" }, { 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 "2'-amino-7 '-hydroxy-5,6,9,11,11-pentamethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca- 4,6,8(12)-triene-3,4'-chromene]-3'-carbonitrile" }, { 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 "2'-azanyl-5,6,9,11,11-pentamethyl-7 '-oxidanyl-2-oxidanylidene-spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-tr iene-3,4'-chromene]-3'-carbonitrile" }, { 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 "2'-amino-7 '-hydroxy-2-keto-5,6,9,11,11-pentamethyl-spiro[1-azatricyclo[6.3.1.04,12]dodec a-4,6,8(12)-triene-3,4'-chromene]-3'-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H25N3O3/c1-12-8-16-13(2)10-24(4,5)28-21(16)20( 14(12)3)25(23(28)30)17-7-6-15(29)9-19(17)31-22(27)18(25)11-26/h6-9,13,29H,10,2 7H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YWOLAHMVVJUZAZ-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 { 38, 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 "415.18959167" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H25N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "415.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CC(N2C3=C1C=C(C(=C3C4(C2=O)C5=C(C=C(C=C5)O)OC(=C4C#N)N) C)C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CC(N2C3=C1C=C(C(=C3C4(C2=O)C5=C(C=C(C=C5)O)OC(=C4C#N)N) C)C)(C)C" }, { 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 { 996, 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 "415.18959167" } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }