PC-Compounds ::= { { id { id cid 45479888 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 19, 19, 19, 20, 20, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30, 30 }, aid2 { 20, 21, 10, 43, 18, 21, 28, 47, 31, 51, 31, 12, 14, 18, 17, 25, 11, 19, 21, 13, 15, 15, 17, 18, 20, 16, 32, 33, 34, 17, 22, 23, 35, 36, 37, 38, 24, 39, 40, 41, 42, 25, 26, 27, 28, 44, 29, 45, 29, 46, 31, 48, 49, 50 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 19, below 21, 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 }, conformers { { x { { 79841, 10, -4 }, { 98781, 10, -4 }, { 53701, 10, -4 }, { 97541, 10, -4 }, { 58298, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 62361, 10, -4 }, { 75137, 10, -4 }, { 88781, 10, -4 }, { 79681, 10, -4 }, { 71021, 10, -4 }, { 71021, 10, -4 }, { 54991, 10, -4 }, { 79681, 10, -4 }, { 59042, 10, -4 }, { 68929, 10, -4 }, { 62361, 10, -4 }, { 93681, 10, -4 }, { 7086, 10, -3 }, { 88862, 10, -4 }, { 54677, 10, -4 }, { 88581, 10, -4 }, { 60691, 10, -4 }, { 7099, 10, -3 }, { 56144, 10, -4 }, { 77456, 10, -4 }, { 62409, 10, -4 }, { 73136, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 51336, 10, -4 }, { 49626, 10, -4 }, { 85051, 10, -4 }, { 98384, 10, -4 }, { 98476, 10, -4 }, { 6868, 10, -3 }, { 64769, 10, -4 }, { 48503, 10, -4 }, { 83248, 10, -4 }, { 85419, 10, -4 }, { 93914, 10, -4 }, { 101818, 10, -4 }, { 49971, 10, -4 }, { 83615, 10, -4 }, { 76796, 10, -4 }, { 61919, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 28059, 10, -4 } }, y { { 96969, 10, -4 }, { 8123, 10, -3 }, { 81277, 10, -4 }, { 96728, 10, -4 }, { 5033, 10, -4 }, { 53563, 10, -4 }, { 38563, 10, -4 }, { 66277, 10, -4 }, { 43271, 10, -4 }, { 81345, 10, -4 }, { 76277, 10, -4 }, { 61277, 10, -4 }, { 81277, 10, -4 }, { 59606, 10, -4 }, { 66277, 10, -4 }, { 50528, 10, -4 }, { 51559, 10, -4 }, { 76277, 10, -4 }, { 72628, 10, -4 }, { 91692, 10, -4 }, { 91761, 10, -4 }, { 41138, 10, -4 }, { 64026, 10, -4 }, { 3271, 10, -3 }, { 33783, 10, -4 }, { 22929, 10, -4 }, { 2515, 10, -3 }, { 14149, 10, -4 }, { 15267, 10, -4 }, { 53563, 10, -4 }, { 48563, 10, -4 }, { 64614, 10, -4 }, { 56498, 10, -4 }, { 63177, 10, -4 }, { 68588, 10, -4 }, { 76558, 10, -4 }, { 97496, 10, -4 }, { 90537, 10, -4 }, { 40567, 10, -4 }, { 67188, 10, -4 }, { 58693, 10, -4 }, { 60864, 10, -4 }, { 75825, 10, -4 }, { 22358, 10, -4 }, { 25864, 10, -4 }, { 10262, 10, -4 }, { 0, 10, 0 }, { 58933, 10, -4 }, { 56663, 10, -4 }, { 48194, 10, -4 }, { 50463, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 11, 11, 12, 13, 16, 16, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 12, 18, 17, 25, 2, 13, 15, 15, 18, 17, 22, 24, 25, 26, 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 { 805, 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 8 }, { 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 3 }, { 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 1 }, { 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 '00000371E07B38000000000000000000000000000001600000003C40 81000000000058B1F000001E00000800000C4CE19E0632CEF3081600A80325F25C028280202122 200898217E6CD80966F6C2F19396700866E611CBF907B0C0F00E00400100000200000080020000 040000000000000000'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 "acetic acid;19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.01 5,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione" }, { 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 "acetic acid;19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.01 5,20]heneicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione" }, { 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 "acetic acid;19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-hept aene-14,18-dione" }, { 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 "acetic acid;19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.01 5,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione" }, { 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 "ethanoic acid;19-ethyl-7,19-bis(oxidanyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04, 9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione" }, { 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 "acetic acid;19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.01 5,20]heneicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H16N2O5.C2H4O2/c1-2-20(26)14-7-16-17-11(5-10-6 -12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25;1-2(3)4/h3-7,23,26H,2 ,8-9H2,1H3;1H3,(H,3,4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FHQGYNWVEJPAPK-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "424.12705098" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H20N2O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "424.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O.C C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O.C C(=O)O" }, { 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 { 137, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "424.12705098" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }