PC-Compound ::= { id { id cid 4125307 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 19, 20, 21, 22, 26, 58, 30, 33, 19, 20, 24, 21, 22, 25, 10, 13, 15, 34, 16, 21, 35, 12, 13, 19, 36, 14, 20, 37, 38, 39, 15, 23, 40, 18, 17, 22, 41, 18, 42, 43, 44, 26, 27, 28, 45, 46, 29, 47, 48, 30, 31, 49, 50, 51, 52, 53, 54, 55, 32, 32, 56, 57, 59, 60, 61 }, order { double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 15, below 34, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 16, bottom 21, below 35, parity any, type tetrahedral }, tetrahedral { center 11, above 12, top 13, bottom 19, below 36, parity any, type tetrahedral }, tetrahedral { center 12, above 11, top 14, bottom 20, below 37, parity any, type tetrahedral }, tetrahedral { center 14, above 12, top 15, bottom 23, below 40, parity any, type tetrahedral }, tetrahedral { center 16, above 10, top 17, bottom 22, below 41, 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, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 97777, 10, -4 }, { 67375, 10, -4 }, { 89621, 10, -4 }, { 58778, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 83941, 10, -4 }, { 75706, 10, -4 }, { 71962, 10, -4 }, { 72122, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63142, 10, -4 }, { 54121, 10, -4 }, { 54201, 10, -4 }, { 87992, 10, -4 }, { 74054, 10, -4 }, { 79852, 10, -4 }, { 65399, 10, -4 }, { 54641, 10, -4 }, { 88941, 10, -4 }, { 80772, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 98941, 10, -4 }, { 75839, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 77355, 10, -4 }, { 7776, 10, -3 }, { 86289, 10, -4 }, { 6695, 10, -3 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 57932, 10, -4 }, { 58145, 10, -4 }, { 48021, 10, -4 }, { 51986, 10, -4 }, { 48868, 10, -4 }, { 90017, 10, -4 }, { 83115, 10, -4 }, { 85552, 10, -4 }, { 85491, 10, -4 }, { 6001, 10, -3 }, { 98941, 10, -4 }, { 105141, 10, -4 }, { 98941, 10, -4 }, { 70446, 10, -4 }, { 72781, 10, -4 }, { 81232, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 2196, 10, -3 }, { 39513, 10, -4 }, { -12815, 10, -4 }, { -30941, 10, -4 }, { 7352, 10, -4 }, { 17352, 10, -4 }, { 331, 10, -2 }, { -24441, 10, -4 }, { 2352, 10, -4 }, { -8063, 10, -4 }, { 17352, 10, -4 }, { 22352, 10, -4 }, { 7352, 10, -4 }, { 17352, 10, -4 }, { 7352, 10, -4 }, { -13341, 10, -4 }, { -8133, 10, -4 }, { 2283, 10, -4 }, { 24022, 10, -4 }, { 3207, 10, -3 }, { -14953, 10, -4 }, { -23447, 10, -4 }, { 22352, 10, -4 }, { 41761, 10, -4 }, { -33062, 10, -4 }, { 17352, 10, -4 }, { 32352, 10, -4 }, { 41761, 10, -4 }, { -41761, 10, -4 }, { 22352, 10, -4 }, { 37352, 10, -4 }, { 32352, 10, -4 }, { 22352, 10, -4 }, { -707, 10, -4 }, { -5484, 10, -4 }, { 14837, 10, -4 }, { 26002, 10, -4 }, { 1526, 10, -4 }, { 8428, 10, -4 }, { 14252, 10, -4 }, { -17011, 10, -4 }, { -7025, 10, -4 }, { -13953, 10, -4 }, { 5445, 10, -4 }, { 47866, 10, -4 }, { 43881, 10, -4 }, { -37011, 10, -4 }, { -2904, 10, -3 }, { 35452, 10, -4 }, { 35561, 10, -4 }, { 41761, 10, -4 }, { 47961, 10, -4 }, { -38702, 10, -4 }, { -47154, 10, -4 }, { -44819, 10, -4 }, { 43552, 10, -4 }, { 35452, 10, -4 }, { 4252, 10, -4 }, { 27721, 10, -4 }, { 25452, 10, -4 }, { 16982, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 11, 12, 14, 16, 23, 23, 26, 27, 30, 31 }, aid2 { 13, 21, 13, 20, 23, 17, 26, 27, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 915, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B3800000000000000000000000000000162C00000306080 000000000058810000001E00000800000D04C19806320683000600880221521000020800202000 0888010E88880D263286B11A84702324C6318BB8079DDCF2CE8000010000084000800006000030 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2,8-diethyl-6-(2-hydroxy-3-methoxy-phenyl)-3a,4,6,6a,9a,10,1 0a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2,8-diethyl-6-(2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10 a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2,8-diethyl-6-(2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10 a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2,8-diethyl-6-(3-methoxy-2-oxidanyl-phenyl)-3a,4,6,6a,9a,10, 10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2,8-diethyl-6-(2-hydroxy-3-methoxy-phenyl)-3a,4,6,6a,9a,10,1 0a,10b-octahydroisoindol[5,6-e]isoindole-1,3,7,9-diquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C25H28N2O6/c1-4-26-22(29)14-10-9-12-15(19(14)24(26) 31)11-16-20(25(32)27(5-2)23(16)30)18(12)13-7-6-8-17(33-3)21(13)28/h6-9,14-16,1 8-20,28H,4-5,10-11H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "PUXFBNKYFYIMCG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 9, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 452194737, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C25H28N2O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 45249962, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCN1C(=O)C2CC=C3C(C2C1=O)CC4C(C3C5=C(C(=CC=C5)OC)O)C(=O)N(C4 =O)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCN1C(=O)C2CC=C3C(C2C1=O)CC4C(C3C5=C(C(=CC=C5)OC)O)C(=O)N(C4 =O)CC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 452194737, 10, -6 } } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 48 } }