PC-Compounds ::= { { id { id cid 2538 }, 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, 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, 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, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 16, 16, 16, 17, 17, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 17, 18, 7, 38, 15, 18, 9, 11, 15, 14, 22, 8, 16, 18, 10, 12, 12, 14, 15, 17, 13, 27, 28, 29, 14, 19, 20, 30, 31, 32, 33, 21, 34, 35, 36, 37, 22, 23, 24, 25, 39, 26, 40, 26, 41, 42 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 16, below 18, 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 }, conformers { { x { { 4614, 10, -3 }, { 6508, 10, -3 }, { 2, 10, 0 }, { 6384, 10, -3 }, { 2866, 10, -3 }, { 41436, 10, -4 }, { 55081, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2129, 10, -3 }, { 45981, 10, -4 }, { 25341, 10, -4 }, { 35228, 10, -4 }, { 2866, 10, -3 }, { 5998, 10, -3 }, { 3716, 10, -3 }, { 55161, 10, -4 }, { 20976, 10, -4 }, { 5488, 10, -3 }, { 2699, 10, -3 }, { 37289, 10, -4 }, { 22444, 10, -4 }, { 43755, 10, -4 }, { 28708, 10, -4 }, { 39436, 10, -4 }, { 17636, 10, -4 }, { 15925, 10, -4 }, { 5135, 10, -3 }, { 64683, 10, -4 }, { 64776, 10, -4 }, { 3498, 10, -3 }, { 31068, 10, -4 }, { 14802, 10, -4 }, { 49547, 10, -4 }, { 51719, 10, -4 }, { 60214, 10, -4 }, { 68118, 10, -4 }, { 1627, 10, -3 }, { 49914, 10, -4 }, { 2616, 10, -3 }, { 43095, 10, -4 } }, y { { 4141, 10, -3 }, { 2567, 10, -3 }, { 25718, 10, -4 }, { 41168, 10, -4 }, { 10718, 10, -4 }, { -12288, 10, -4 }, { 25786, 10, -4 }, { 20718, 10, -4 }, { 5718, 10, -4 }, { 25718, 10, -4 }, { 4047, 10, -4 }, { 10718, 10, -4 }, { -5031, 10, -4 }, { -4001, 10, -4 }, { 20718, 10, -4 }, { 17068, 10, -4 }, { 36133, 10, -4 }, { 36202, 10, -4 }, { -14421, 10, -4 }, { 8467, 10, -4 }, { -2285, 10, -3 }, { -21776, 10, -4 }, { -3263, 10, -3 }, { -30409, 10, -4 }, { -4141, 10, -3 }, { -40292, 10, -4 }, { 9055, 10, -4 }, { 939, 10, -4 }, { 7618, 10, -4 }, { 13028, 10, -4 }, { 20999, 10, -4 }, { 41937, 10, -4 }, { 34978, 10, -4 }, { -14992, 10, -4 }, { 11628, 10, -4 }, { 3133, 10, -4 }, { 5305, 10, -4 }, { 20266, 10, -4 }, { -33202, 10, -4 }, { -29695, 10, -4 }, { -47062, 10, -4 }, { -45297, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 8, 9, 10, 13, 13, 19, 21, 21, 22, 23, 24, 25 }, aid2 { 9, 15, 14, 22, 2, 10, 12, 12, 15, 14, 19, 21, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 742, 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 1 }, { 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 81000000000058B1F000001E00000800000C4CE19E0632C8F3081600A80325F25C028280202102 200898217864D80964F6C0F19196700866E600CBF9071080C00E00000000000200000000000000 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 "19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02, 11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(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 "19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02, 11.04,9.015,20]heneicosa-1(21),2,4,6,8,10,15(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 "19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(2 0)-heptaene-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 "19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02, 11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(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 "19-ethyl-19-oxidanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02 ,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(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 "19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02, 11.04,9.015,20]heneicosa-1(21),2,4,6,8,10,15(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/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6- 15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VSJKWCGYPAHWDS-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 { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.11100700" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H16N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.4" }, { 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=CC5=CC=CC=C5N=C4C3=C2)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=CC5=CC=CC=C5N=C4C3=C2)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 { 797, 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 "348.11100700" } }, count { heavy-atom 26, 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 1, tautomers -1 } } }