53301270
  -OEChem-05102421152D

 47 50  0     1  0  0  0  0  0999 V2000
    4.9580   -1.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    2.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959   -0.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    2.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    0.3716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0091    1.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5124   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    1.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6086   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    2.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -0.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -0.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    2.6871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -0.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826   -1.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588    3.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776    3.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    2.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    1.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.3532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093   -1.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -2.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -1.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -2.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -3.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -3.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8024   -2.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1975   -1.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  6  0  0  0
  7  9  1  0  0  0  0
  7 27  1  6  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  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 22  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301270

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAHixQAAAHgAAAAAADizhmAYyDoMABACIAiHSGACCCAAkIAAIiAEODMgMJjqEtRuGMShmxhGIqYe63/KfoAABAAAQAABAAAIAACAAASAACQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (6aR,11aS)-3-methoxy-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR,11aS)-3-methoxy-6-methyl-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>)-3-methoxy-6-methyl-5-oxo-6<I>a</I>,11-dihydroindeno[1,2-c]isoquinoline-11<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl (6aR,11aS)-3-methoxy-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (6aR,11aS)-3-methoxy-6-methyl-5-oxidanylidene-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aR,11aS)-5-keto-3-methoxy-6-methyl-6a,11-dihydroinden[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21NO4/c1-4-26-20(24)21-12-13-7-5-6-8-15(13)18(21)22(2)19(23)16-11-14(25-3)9-10-17(16)21/h5-11,18H,4,12H2,1-3H3/t18-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OTKVZKGXPXGZGA-NQIIRXRSSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
351.14705815

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=CC=CC=C3C1N(C(=O)C4=C2C=CC(=C4)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@]12CC3=CC=CC=C3[C@H]1N(C(=O)C4=C2C=CC(=C4)OC)C

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.14705815

> <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  13  8
10  17  8
11  16  8
13  19  8
15  20  8
16  21  8
17  22  8
19  23  8
20  21  8
22  23  8
6  12  6
7  27  6
9  11  8
9  15  8

$$$$