PC-Compounds ::= { { id { id cid 72682402 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 8, 9, 17, 24, 20, 59, 23, 24, 26, 20, 26, 58, 10, 13, 38, 11, 14, 39, 12, 40, 41, 12, 42, 43, 18, 19, 44, 45, 15, 46, 16, 21, 17, 47, 48, 20, 49, 50, 51, 22, 52, 53, 54, 55, 56, 23, 57, 25, 28, 27, 60, 61, 30, 29, 32, 31, 62, 31, 63, 33, 64, 65, 66, 67, 68, 34, 69, 35, 70, 36, 71, 37, 72, 73, 74, 75, 76 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 10, bottom 13, below 38, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 11, bottom 14, below 39, parity any, type tetrahedral }, tetrahedral { center 17, above 2, top 16, bottom 20, below 49, parity any, type tetrahedral }, tetrahedral { center 20, above 3, top 7, bottom 17, below 53, parity any, type tetrahedral }, planar { left 14, ltop 9, lbottom 46, right 15, rtop 16, rbottom 21, parity any, type planar }, planar { left 19, ltop 13, lbottom 52, right 22, rtop 23, rbottom 57, parity any, type planar }, planar { left 27, ltop 25, lbottom 32, right 29, rtop 31, rbottom 63, parity any, type planar }, planar { left 28, ltop 24, lbottom 62, right 31, rtop 29, rbottom 65, parity any, type planar }, planar { left 30, ltop 26, lbottom 64, right 33, rtop 34, rbottom 69, parity any, type planar }, planar { left 34, ltop 33, lbottom 70, right 35, rtop 36, rbottom 71, parity any, type planar } }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 2, 10, 0 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 138, 10, -2 }, { 2556, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 3732, 10, -3 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 45981, 10, -4 }, { 3403, 10, -3 }, { 71962, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 23291, 10, -4 }, { 66592, 10, -4 }, { 85991, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 75252, 10, -4 }, { 57932, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 94651, 10, -4 }, { 83913, 10, -4 }, { 103312, 10, -4 }, { 91836, 10, -4 }, { 95822, 10, -4 }, { 103503, 10, -4 }, { 111972, 10, -4 }, { 109703, 10, -4 } }, y { { 1, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { 6, 10, 0 }, { 15, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { -0, 10, 0 }, { 5, 10, -1 }, { -0, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { -0, 10, 0 }, { 15, 10, -1 }, { 45, 10, -1 }, { 5, 10, 0 }, { 2, 10, 0 }, { 45, 10, -1 }, { -15, 10, -1 }, { 5, 10, 0 }, { 3, 10, 0 }, { 45, 10, -1 }, { -25, 10, -1 }, { 35, 10, -1 }, { 6, 10, 0 }, { -3, 10, 0 }, { -4, 10, 0 }, { -45, 10, -1 }, { -55, 10, -1 }, { -6, 10, 0 }, { 2, 10, 0 }, { -369, 10, -4 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { -62, 10, -2 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 81, 10, -2 }, { 219, 10, -2 }, { 312, 10, -2 }, { 319, 10, -2 }, { 62, 10, -2 }, { 15, 10, -1 }, { 212, 10, -2 }, { 15, 10, -1 }, { 481, 10, -2 }, { -131, 10, -2 }, { 19, 10, -2 }, { 4025, 10, -3 }, { 4025, 10, -3 }, { 331, 10, -2 }, { 481, 10, -2 }, { -281, 10, -2 }, { 319, 10, -2 }, { 6, 10, 0 }, { 662, 10, -2 }, { 6, 10, 0 }, { -269, 10, -2 }, { -431, 10, -2 }, { -419, 10, -2 }, { -53923, 10, -4 }, { -60826, 10, -4 }, { -65369, 10, -4 }, { -631, 10, -2 }, { -54631, 10, -4 } }, style { annotation { wavy, wavy, crossed, wavy, crossed, wavy, crossed, crossed, crossed, crossed }, aid1 { 8, 9, 14, 17, 19, 20, 27, 28, 30, 34 }, aid2 { 13, 11, 15, 16, 22, 3, 29, 31, 33, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 101, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07A38000000000000000000000000000000000000002400 00000000000000000000001E00100800000C14E18006020802C006008802A1D218008000002000 000808810800490B141200A10007500004D6009BA18390C0A00000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3,11-dimethyl-19-methylene-7,13-dioxo-6,21-dioxabicycl o[15.3.1]henicosa-2,8,10,14-tetraen-5-yl)-hydroxy-methyl]hepta-2,4-dienamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3,11-dimethyl-19-methylene-7,13-dioxo-6,21-dioxabicycl o[15.3.1]heneicosa-2,8,10,14-tetraen-5-yl)-hydroxymethyl]hepta-2,4-dienamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-di oxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl)-hydroxymethyl]hepta-2,4-die namide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicy clo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl)-hydroxymethyl]hepta-2,4-dienamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[3,11-dimethyl-19-methylidene-7,13-bis(oxidanylidene)-6 ,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-oxidanyl-methyl]hepta -2,4-dienamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(7,13-diketo-3,11-dimethyl-19-methylene-6,21-dioxabicyc lo[15.3.1]heneicosa-2,8,10,14-tetraen-5-yl)-hydroxy-methyl]hepta-2,4-dienamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C30H39NO6/c1-5-6-7-8-14-28(33)31-30(35)27-20-23(4 )19-26-18-22(3)17-25(36-26)13-10-12-24(32)16-21(2)11-9-15-29(34)37-27/h6-12,14 -15,19,25-27,30,35H,3,5,13,16-18,20H2,1-2,4H3,(H,31,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XWIDFNLTKFGROG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "509.27773796" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C30H39NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "509.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC=CC=CC(=O)NC(C1CC(=CC2CC(=C)CC(O2)CC=CC(=O)CC(=CC=CC(=O )O1)C)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC=CC=CC(=O)NC(C1CC(=CC2CC(=C)CC(O2)CC=CC(=O)CC(=CC=CC(=O )O1)C)C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 102, 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 "509.27773796" } }, count { heavy-atom 37, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 6, bond-chiral-def 0, bond-chiral-undef 6, isotope-atom 0, covalent-unit 1, tautomers -1 } } }