53301262
  -OEChem-04162403152D

 52 55  0     1  0  0  0  0  0999 V2000
    5.9351   -1.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9133   -1.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    2.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554    1.6942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9862    0.9511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4895   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463    2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9646    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5971   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    1.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -1.0438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548    3.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -1.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3741    0.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    2.9735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4303    3.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5547    3.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4971    3.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    2.9821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2393    2.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    1.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7864   -2.0182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9011   -0.7803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    0.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.1903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -0.2838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6259   -3.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916   -2.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -2.9735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602   -3.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358   -3.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6  8  1  0  0  0  0
  6 28  1  6  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 31  1  0  0  0  0
 15 22  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 24  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  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 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAHixQAAAHgAAAAAADijhmAYyCIMABACIAiHSGACCAAAkAAAIiAEIBMgIIDqAlRGGIQhmxgGIiYeY3/KfwAACAAAQAACAAAQAACAAASAACQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (6aR,11aS)-6-isopropyl-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR,11aS)-9-methyl-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (6<I>a</I><I>R</I>,11<I>a</I><I>S</I>)-9-methyl-5-oxo-6-propan-2-yl-6<I>a</I>,11-dihydroindeno[1,2-c]isoquinoline-11<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl (6aR,11aS)-9-methyl-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (6aR,11aS)-9-methyl-5-oxidanylidene-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aR,11aS)-6-isopropyl-5-keto-9-methyl-6a,11-dihydroinden[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25NO3/c1-5-27-22(26)23-13-16-12-15(4)10-11-17(16)20(23)24(14(2)3)21(25)18-8-6-7-9-19(18)23/h6-12,14,20H,5,13H2,1-4H3/t20-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FTJLGAKSXJIGLZ-OFNKIYASSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
363.18344366

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
363.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=C(C1N(C(=O)C4=CC=CC=C24)C(C)C)C=CC(=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=CC=CC=C24)C(C)C)C=CC(=C3)C

> <PUBCHEM_CACTVS_TPSA>
46.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.18344366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  17  8
12  19  8
15  22  8
16  18  8
17  23  8
18  22  8
19  24  8
23  24  8
5  11  6
6  28  6
8  15  8
8  9  8
9  16  8

$$$$