53301259
  -OEChem-04192417152D

 46 49  0     1  0  0  0  0  0999 V2000
    5.9351   -1.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9133   -1.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    2.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554    2.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    0.3716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9862    1.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4895   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335    1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463    3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772    0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    1.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9646    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5971   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    2.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -0.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -0.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    2.6871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -0.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -1.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360    3.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548    3.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    2.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    2.3532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3741    1.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7864   -1.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9011   -0.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    1.2994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.5618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    0.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6259   -2.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916   -1.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -2.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602   -3.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358   -3.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  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 26  1  6  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 14 19  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301259

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAHixQAAAHgAAAAAADijhmAYyCIMABACIAiHSGACCAAAkAAAIiAEIBMgIIDqAlRGGIQhmxgGIiYeY3/KfwAACAAAQAACAAAQAACAAASAACQAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR,11aS)-6,9-dimethyl-5-oxo-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>)-6,9-dimethyl-5-oxo-6<I>a</I>,11-dihydroindeno[1,2-c]isoquinoline-11<I>a</I>-carboxylate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21NO3/c1-4-25-20(24)21-12-14-11-13(2)9-10-15(14)18(21)22(3)19(23)16-7-5-6-8-17(16)21/h5-11,18H,4,12H2,1-3H3/t18-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PHSMTBGBOCQQNX-NQIIRXRSSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
335.15214353

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

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

> <PUBCHEM_CACTVS_TPSA>
46.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.15214353

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  16  8
12  20  8
14  19  8
15  18  8
16  21  8
18  19  8
20  22  8
21  22  8
5  11  6
6  26  6
8  14  8
8  9  8
9  15  8

$$$$