53301261
  -OEChem-04242401422D

 49 52  0     1  0  0  0  0  0999 V2000
    4.9580   -1.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    2.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    1.6942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0091    0.9511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5124   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    1.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -1.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -1.0438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    2.5164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826   -1.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    0.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991    2.9735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532    3.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776    3.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    3.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    2.9821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621    2.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    1.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093   -2.0182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -0.7803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -3.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -2.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -2.9735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -3.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -3.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  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 12  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  9  1  0  0  0  0
  5 11  1  6  0  0  0
  6  8  1  0  0  0  0
  6 27  1  6  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 16  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
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 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  0  0  0  0
 18 24  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  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 26  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301261

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAHixQAAAHgAAAAAADijhmAYyCIMABACIAiHSGACCAAAkAAAIiAEIBMgIIDqAlRGGIQhmxgGIiYeY3/KfgAAAAAAQAAAAAAAAACAAASAACQAAAA==

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (6aR,11aS)-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-6a,11-dihydroinden[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23NO3/c1-4-26-21(25)22-13-15-9-5-6-10-16(15)19(22)23(14(2)3)20(24)17-11-7-8-12-18(17)22/h5-12,14,19H,4,13H2,1-3H3/t19-,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RULRYXDZHPBMMN-KNQAVFIVSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
349.16779360

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=CC=CC=C3C1N(C(=O)C4=CC=CC=C24)C(C)C

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

> <PUBCHEM_CACTVS_TPSA>
46.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.16779360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  16  8
13  18  8
15  21  8
16  22  8
17  23  8
18  24  8
21  22  8
23  24  8
5  11  6
6  27  6
8  10  8
8  15  8
9  13  8
9  17  8

$$$$