PC-Compounds ::= { { id { id cid 59297023 }, 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 }, element { p, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 4, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 24, 24 }, aid2 { 2, 3, 5, 19, 10, 11, 13, 35, 18, 22, 24, 23, 24, 12, 18, 30, 11, 12, 25, 13, 26, 14, 27, 15, 28, 15, 16, 29, 17, 20, 18, 21, 31, 32, 33, 22, 34, 23, 36, 23, 37, 38 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 5, below 19, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 12, bottom 11, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 13, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 10, bottom 14, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 15, bottom 11, below 28, parity counterclockwise, 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 }, conformers { { x { { 96331, 10, -4 }, { 90187, 10, -4 }, { 90316, 10, -4 }, { 71377, 10, -4 }, { 104375, 10, -4 }, { 62596, 10, -4 }, { 26079, 10, -4 }, { 26079, 10, -4 }, { 71256, 10, -4 }, { 80356, 10, -4 }, { 80436, 10, -4 }, { 71256, 10, -4 }, { 71415, 10, -4 }, { 62596, 10, -4 }, { 62435, 10, -4 }, { 53935, 10, -4 }, { 53935, 10, -4 }, { 62596, 10, -4 }, { 104466, 10, -4 }, { 44996, 10, -4 }, { 44996, 10, -4 }, { 35935, 10, -4 }, { 35935, 10, -4 }, { 2, 10, 0 }, { 81157, 10, -4 }, { 81368, 10, -4 }, { 78584, 10, -4 }, { 76779, 10, -4 }, { 5703, 10, -3 }, { 76625, 10, -4 }, { 10086, 10, -3 }, { 10951, 10, -3 }, { 108071, 10, -4 }, { 45068, 10, -4 }, { 65996, 10, -4 }, { 45068, 10, -4 }, { 15391, 10, -4 }, { 15391, 10, -4 } }, y { { -5768, 10, -4 }, { 2568, 10, -4 }, { -14197, 10, -4 }, { -26307, 10, -4 }, { 172, 10, -4 }, { 29386, 10, -4 }, { 1004, 10, -4 }, { 17768, 10, -4 }, { 14386, 10, -4 }, { -683, 10, -4 }, { -11098, 10, -4 }, { 4386, 10, -4 }, { -16307, 10, -4 }, { -614, 10, -4 }, { -11029, 10, -4 }, { 4386, 10, -4 }, { 14386, 10, -4 }, { 19386, 10, -4 }, { -11583, 10, -4 }, { -961, 10, -4 }, { 19732, 10, -4 }, { 4178, 10, -4 }, { 14594, 10, -4 }, { 9386, 10, -4 }, { 778, 10, -3 }, { -19547, 10, -4 }, { 8693, 10, -4 }, { -19417, 10, -4 }, { -14067, 10, -4 }, { 17486, 10, -4 }, { -16627, 10, -4 }, { -15188, 10, -4 }, { -6539, 10, -4 }, { -716, 10, -3 }, { -29386, 10, -4 }, { 25932, 10, -4 }, { 13533, 10, -4 }, { 5239, 10, -4 } }, style { annotation { wavy, wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 10, 11, 12, 13, 16, 16, 17, 20, 21, 22 }, aid2 { 19, 25, 26, 27, 4, 17, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 666, 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 "2021.05.07" }, value ival 7 }, { 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371C07238020000000000000000000000000001224000003C40 80000000000048B10000001E08100820000C3CE19807320E82C007108842215210808208002420 000088810E8CC81F363284B51BA4712A67D6119FB987BADDF3DEA0000100001040004000020000 208000000000000000'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 "(13R,14S,18R,19S)-19-hydroxy-16-methyl-16-oxo-5,7,15,17-te traoxa-12-aza-16lambda5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20) ,2,4(8),9-tetraen-11-one" }, { 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 "(13R,14S,18R,19S)-19-hydroxy-16-methyl-16-oxo-5,7,15,17-te traoxa-12-aza-16lambda5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]eicosa-1(20 ),2,4(8),9-tetraen-11-one" }, { 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 "(13R,14S,18R,19S)-19-hydroxy-1 6-methyl-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentac yclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4 (8),9-tetraen-11-one" }, { 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 "(13R,14S,18R,19S)-19-hydroxy-16-methyl-16-oxo-5,7,15,17-te traoxa-12-aza-16lambda5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20) ,2,4(8),9-tetraen-11-one" }, { 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 "(13R,14S,18R,19S)-16-methyl-19-oxidanyl-16-oxidanylidene-5 ,7,15,17-tetraoxa-12-aza-16lambda5-phosphapentacyclo[11.7.0.02,10.04,8.014,18] icosa-1(20),2,4(8),9-tetraen-11-one" }, { 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 "(13R,14S,18R,19S)-19-hydroxy-16-keto-16-methyl-5,7,15,17-t etraoxa-12-aza-16lambda5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]eicosa-1(2 0),2,4(8),9-tetraen-11-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H14NO7P/c1-24(19)22-13-9(17)2-7-6-3-10-11(21-5 -20-10)4-8(6)15(18)16-12(7)14(13)23-24/h2-4,9,12-14,17H,5H2,1H3,(H,16,18)/t9-, 12+,13+,14-,24?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IGLXRTDMBRBLEF-NOMZHJQSSA-N" }, { urn { label "Log P", name "XLogP3-AA", 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 "351.05078878" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H14NO7P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CP1(=O)OC2C(C=C3C(C2O1)NC(=O)C4=CC5=C(C=C34)OCO5)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CP1(=O)O[C@@H]2[C@H](C=C3[C@H]([C@@H]2O1)NC(=O)C4=CC5=C(C= C34)OCO5)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.05078878" } }, count { heavy-atom 24, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }