53301251
  -OEChem-04262401522D

 51 54  0     1  0  0  0  0  0999 V2000
    6.6078   -1.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5859   -1.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753    2.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    0.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9457   -0.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    2.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679    0.3716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6589    1.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1621   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9460    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061    1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190    3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6372    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    1.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9668   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168   -2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476   -3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121    2.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -0.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761   -0.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    2.6871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -0.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324   -1.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086    3.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8274    3.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4293    2.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0467    1.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    2.3532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4591   -1.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985   -2.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642   -1.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -2.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328   -3.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084   -3.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    1.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    1.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412    1.0166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4522   -2.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8473   -1.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  6  0  0  0
  8 10  1  0  0  0  0
  8 29  1  6  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 22  2  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  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 24  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301251

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAHixQAAAHgAAAAAADizhmAYyDoMABACIAiHSGACCCAAkIAAIiAEODMgMJjqEtRuGMShmxhGIqYe63/OfoAABAAAQAABAAAIAACAAASAACQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (6aR,11aS)-3,9-dimethoxy-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR,11aS)-3,9-dimethoxy-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>)-3,9-dimethoxy-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)-3,9-dimethoxy-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (6aR,11aS)-3,9-dimethoxy-6-methyl-5-oxidanylidene-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aR,11aS)-5-keto-3,9-dimethoxy-6-methyl-6a,11-dihydroinden[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23NO5/c1-5-28-21(25)22-12-13-10-14(26-3)6-8-16(13)19(22)23(2)20(24)17-11-15(27-4)7-9-18(17)22/h6-11,19H,5,12H2,1-4H3/t19-,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KSYZARWJIGTTGN-KNQAVFIVSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
381.15762283

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=C(C1N(C(=O)C4=C2C=CC(=C4)OC)C)C=CC(=C3)OC

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

> <PUBCHEM_CACTVS_TPSA>
65.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.15762283

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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
11  14  8
11  18  8
12  17  8
14  20  8
16  22  8
17  21  8
18  23  8
20  24  8
21  22  8
23  24  8
7  13  6
8  29  6

$$$$