51041672
  -OEChem-05062419082D

 57 61  0     1  0  0  0  0  0999 V2000
    6.0000    0.5435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   -1.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    3.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0321    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.5435    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.5836   -0.2612    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5298    0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5298    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730   -1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619    0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3798    2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9408   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2944   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1719    1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778    3.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1799    2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6301   -2.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838   -2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6516   -3.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -2.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9711   -0.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8346    1.9152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0462    1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988   -0.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5475   -1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804   -0.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2754    3.7328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.8594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7180    2.8999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0442   -3.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771   -2.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8725   -2.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4739   -1.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590   -3.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -0.8594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    1.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6419   -2.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -3.5765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819   -2.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
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  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  2  0  0  0  0
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 18 22  1  0  0  0  0
 19 26  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
51041672

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
910

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYMEAAAAAAFiBUAAAHgQAQAAADCzh2AYyB4IABAKIAqBSAHDCCBAkIAAIiBkODMgMJjKEtRuGOSjmwBGIqYe/zfDe8AADAAAYAADgAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethoxy-3-phenyl-2-(p-tolylsulfonyl)-1,3-dihydrobenzo[e]isoindole-6,9-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3-dihydrobenzo[e]isoindole-6,9-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3-dihydrobenzo[e]isoindole-6,9-dione

> <PUBCHEM_IUPAC_NAME>
4-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3-dihydrobenzo[e]isoindole-6,9-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3-dihydrobenzo[e]isoindole-6,9-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethoxy-3-phenyl-2-tosyl-1,3-dihydrobenz[e]isoindole-6,9-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H23NO5S/c1-3-33-24-15-20-22(29)13-14-23(30)25(20)21-16-28(27(26(21)24)18-7-5-4-6-8-18)34(31,32)19-11-9-17(2)10-12-19/h4-15,27H,3,16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MGTXTOFYCZDIGN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
473.12969401

> <PUBCHEM_MOLECULAR_FORMULA>
C27H23NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
473.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C2C(N(CC2=C3C(=O)C=CC(=O)C3=C1)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C2C(N(CC2=C3C(=O)C=CC(=O)C3=C1)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
89.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.12969401

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
12  15  8
13  19  8
13  20  8
14  16  8
15  16  8
17  23  8
17  24  8
19  26  8
20  27  8
23  30  8
24  31  8
26  29  8
27  29  8
30  32  8
31  32  8
8  13  3
9  11  8
9  14  8

$$$$