53301250
  -OEChem-04192400582D

 47 50  0     1  0  0  0  0  0999 V2000
    2.0000    0.6936    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.2731   -0.4863    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
    7.2734    0.1637    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
    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
    8.9646    0.7060    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
    2.9772    0.9061    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
    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
   10.5857   -1.4362    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
    9.3741    1.1715    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
    8.7864   -1.6466    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
    9.9968   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7796   -2.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747   -1.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5 24  1  0  0  0  0
  5 27  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 28  1  6  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  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 21  2  0  0  0  0
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 17 22  2  0  0  0  0
 17 32  1  0  0  0  0
 18 23  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301250

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAHixQAAAHgIAAAAADi7hmCYyDoMABACIAiHSGACCCAAkJQAIiAEODsgMJjqFtxuGMShmxhGIqYe63/KfpAABIAAQAABIAAJAACAAASAACQAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20ClNO4/c1-4-27-20(25)21-11-12-9-13(22)5-7-15(12)18(21)23(2)19(24)16-10-14(26-3)6-8-17(16)21/h5-10,18H,4,11H2,1-3H3/t18-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YQQIPFYRYARPMM-NQIIRXRSSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
385.1080858

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
385.8

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

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

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.1080858

> <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  16  8
11  14  8
11  18  8
12  17  8
14  20  8
16  21  8
17  22  8
18  23  8
20  24  8
21  22  8
23  24  8
7  13  6
8  28  6

$$$$