44153089
  -OEChem-10101305022D

 57 59  0     1  0  0  0  0  0999 V2000
    8.6279    1.7141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.8481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6279    1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -4.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    1.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    2.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453    1.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -0.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    0.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    1.0941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    1.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    2.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -0.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028   -3.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028   -3.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7479   -2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -4.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179   -4.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -4.6581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  6 24  1  0  0  0  0
  6 30  1  0  0  0  0
  7 27  1  0  0  0  0
  7 31  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 19 26  2  0  0  0  0
 19 37  1  0  0  0  0
 20 25  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 28  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 28 29  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44153089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
821

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgQAAAAADCzl2AayBoMABAqIAqFSEHDCCAAkIBAIiAEOjMgNJjKktRuGOSrkxjGKqYe92/OuoAADAAAQQABAAAYAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-acetonyl-2-[(1S)-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]isoindoline-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(2-oxopropyl)isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(2-oxopropyl)isoindole-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1S)-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-4-(2-oxidanylidenepropyl)isoindole-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-acetonyl-2-[(1S)-1-(3-ethoxy-4-methoxy-phenyl)-2-mesyl-ethyl]isoindoline-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25NO7S/c1-5-31-20-12-15(9-10-19(20)30-3)18(13-32(4,28)29)24-22(26)17-8-6-7-16(11-14(2)25)21(17)23(24)27/h6-10,12,18H,5,11,13H2,1-4H3/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MUKPBEDSDFRMNQ-GOSISDBHSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
459.135173

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25NO7S

> <PUBCHEM_MOLECULAR_WEIGHT>
459.5121

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)CC(=O)C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)CC(=O)C)OC

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.135173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  6
12  18  8
12  19  8
13  16  8
13  17  8
16  20  8
17  23  8
18  24  8
19  26  8
20  25  8
23  25  8
24  27  8
26  27  8

$$$$