4125307
  -OEChem-06191313132D

 61 65  0     1  0  0  0  0  0999 V2000
    9.7777    2.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    3.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9621   -1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778   -3.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3941    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -2.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2122   -0.8063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    1.7352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    2.2352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142   -1.3341    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4121   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7992    2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4054    3.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9852   -1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399   -2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8941    4.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772   -3.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8941    4.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839   -4.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355   -0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760   -0.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289    1.4837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    2.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -1.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -0.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986   -1.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0017    4.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    4.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5552   -3.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5491   -2.9040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8941    3.5561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5141    4.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8941    4.7961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446   -3.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781   -4.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -4.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 26  1  0  0  0  0
  5 58  1  0  0  0  0
  6 30  1  0  0  0  0
  6 33  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
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 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
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 18 44  1  0  0  0  0
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 23 27  1  0  0  0  0
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 28 52  1  0  0  0  0
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 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
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 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4125307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
915

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAAwYIAAAAAAAFiBAAAAHgAACAAADQTBmAYyBoMABgCIAiFSEAACCAAgIAAIiAEOiIgNJjKGsRqEcCMkxjGLuAed3PLOgAABAAAIQACAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,8-diethyl-6-(2-hydroxy-3-methoxy-phenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

> <PUBCHEM_IUPAC_CAS_NAME>
2,8-diethyl-6-(2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

> <PUBCHEM_IUPAC_NAME>
2,8-diethyl-6-(2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,8-diethyl-6-(2-hydroxy-3-methoxy-phenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindol[5,6-e]isoindole-1,3,7,9-diquinone

> <PUBCHEM_IUPAC_INCHI>
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/h6-9,14-16,18-20,28H,4-5,10-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PUXFBNKYFYIMCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
452.194737

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
452.49962

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C2CC=C3C(C2C1=O)CC4C(C3C5=C(C(=CC=C5)OC)O)C(=O)N(C4=O)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)C2CC=C3C(C2C1=O)CC4C(C3C5=C(C(=CC=C5)OC)O)C(=O)N(C4=O)CC

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.194737

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
48

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  3
11  13  3
12  20  3
14  23  3
16  17  3
23  26  8
23  27  8
26  30  8
27  31  8
30  32  8
31  32  8
9  13  3

$$$$