PC-Compounds ::= { { id { id cid 10669004 }, 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 }, element { o, o, o, o, o, o, n, 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 }, isotope { { aid 9, value 14 }, { aid 43, value 3 }, { aid 52, value 3 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 21, 22, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 26, 19, 27, 20, 28, 24, 29, 21, 22, 8, 22, 35, 9, 11, 30, 10, 31, 32, 12, 33, 34, 14, 17, 13, 16, 14, 15, 18, 19, 20, 36, 21, 37, 23, 38, 20, 24, 25, 24, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 11, below 30, 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 }, conformers { { x { { 59833, 10, -4 }, { 76667, 10, -4 }, { 95122, 10, -4 }, { 28992, 10, -4 }, { 33076, 10, -4 }, { 76097, 10, -4 }, { 60492, 10, -4 }, { 6483, 10, -3 }, { 7483, 10, -3 }, { 81065, 10, -4 }, { 58595, 10, -4 }, { 7884, 10, -3 }, { 6983, 10, -3 }, { 60821, 10, -4 }, { 68892, 10, -4 }, { 87536, 10, -4 }, { 4973, 10, -3 }, { 54654, 10, -4 }, { 77453, 10, -4 }, { 86838, 10, -4 }, { 40911, 10, -4 }, { 66125, 10, -4 }, { 44846, 10, -4 }, { 38741, 10, -4 }, { 61786, 10, -4 }, { 5897, 10, -3 }, { 84908, 10, -4 }, { 104114, 10, -4 }, { 26045, 10, -4 }, { 58669, 10, -4 }, { 80961, 10, -4 }, { 7483, 10, -3 }, { 86651, 10, -4 }, { 84931, 10, -4 }, { 54309, 10, -4 }, { 9309, 10, -3 }, { 49697, 10, -4 }, { 57314, 10, -4 }, { 42141, 10, -4 }, { 67372, 10, -4 }, { 59096, 10, -4 }, { 562, 10, -2 }, { 53353, 10, -4 }, { 6058, 10, -3 }, { 65146, 10, -4 }, { 81395, 10, -4 }, { 90017, 10, -4 }, { 8842, 10, -3 }, { 106826, 10, -4 }, { 10969, 10, -3 }, { 101403, 10, -4 }, { 2, 10, 0 }, { 26354, 10, -4 }, { 32196, 10, -4 } }, y { { -22731, 10, -4 }, { -344, 10, -2 }, { -25513, 10, -4 }, { -592, 10, -3 }, { 12084, 10, -4 }, { 30308, 10, -4 }, { 22793, 10, -4 }, { 13783, 10, -4 }, { 13783, 10, -4 }, { 5965, 10, -4 }, { 5965, 10, -4 }, { -3784, 10, -4 }, { -8123, 10, -4 }, { -3784, 10, -4 }, { -18497, 10, -4 }, { -9519, 10, -4 }, { 10161, 10, -4 }, { -11411, 10, -4 }, { -24431, 10, -4 }, { -19912, 10, -4 }, { 587, 10, -3 }, { 31055, 10, -4 }, { -11372, 10, -4 }, { -3695, 10, -4 }, { 40065, 10, -4 }, { -32694, 10, -4 }, { -40065, 10, -4 }, { -21139, 10, -4 }, { -15476, 10, -4 }, { 14478, 10, -4 }, { 14707, 10, -4 }, { 19983, 10, -4 }, { 3275, 10, -4 }, { 10812, 10, -4 }, { 23256, 10, -4 }, { -6764, 10, -4 }, { 16361, 10, -4 }, { -17012, 10, -4 }, { -1695, 10, -3 }, { 42755, 10, -4 }, { 45651, 10, -4 }, { 37375, 10, -4 }, { -3532, 10, -3 }, { -38682, 10, -4 }, { -32148, 10, -4 }, { -45174, 10, -4 }, { -43577, 10, -4 }, { -34956, 10, -4 }, { -26715, 10, -4 }, { -18428, 10, -4 }, { -15564, 10, -4 }, { -16856, 10, -4 }, { -21668, 10, -4 }, { -16247, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 21, 23 }, aid2 { 7, 14, 17, 13, 16, 15, 18, 19, 20, 21, 23, 20, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 74, 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 6 }, { 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 5 }, { 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 '00000371E07A38000000000000000000000000000000000000003000 00000608000000010000001E00100000000C2CC19806320682C004008802A15210028208002020 000088804E88C80D272284B11E84302225D6158AA98790F0FF0EA0000108001840004000021000 308000000000000000'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 "N-[2,3-dimethoxy-9-oxo-1,10-bis(tritiomethoxy)-6,7-dihydro -5H-benzo[a]heptalen-7-yl]acetamide" }, { 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 "N-[2,3-dimethoxy-9-oxo-1,10-bis(tritiomethoxy)-6,7-dihydro -5H-benzo[a]heptalen-7-yl]acetamide" }, { 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 "N-[2,3-dimethoxy-9-oxo-1,10-bis(tritiomethoxy)-6,7- dihydro-5H-benzo[a]heptalen-7-yl]acetamide" }, { 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 "N-[2,3-dimethoxy-9-oxo-1,10-bis(tritiomethoxy)-6,7-dihydro -5H-benzo[a]heptalen-7-yl]acetamide" }, { 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 "N-[2,3-dimethoxy-9-oxidanylidene-1,10-bis(tritiomethoxy)-6 ,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide" }, { 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 "N-[9-keto-2,3-dimethoxy-1,10-bis(tritiomethoxy)-6,7-dihydr o-5H-benzo[a]heptalen-7-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28- 4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23 ,24)/i2T,5T,8+2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IAKHMKGGTNLKSZ-LVRYDQLXSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "405.18787800" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H25NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "405.4" }, { 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)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[3H]COC1=CC=C2C(=CC1=O)C([14CH2]CC3=CC(=C(C(=C32)OC[3H])OC )OC)NC(=O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 831, 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 "405.18787800" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 3, covalent-unit 1, tautomers -1 } } }