53301257
  -OEChem-04232402302D

 60 64  0     1  0  0  0  0  0999 V2000
    2.0000   -0.2574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9351   -2.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9133   -2.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2731   -1.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554    1.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -0.5795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9862    0.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3463    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   -0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7065    3.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    3.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    3.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -1.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9646   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5971   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941   -1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -3.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -3.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5857   -2.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    1.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315    1.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -1.6233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3972    2.3204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    3.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    2.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466    1.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204    3.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    4.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    3.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    2.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    4.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025    4.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    1.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -2.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -1.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3741    0.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    1.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7864   -2.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7796   -2.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747   -2.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 18  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5 29  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  6  0  0  0
  8 11  1  0  0  0  0
  8 33  1  6  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
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 21 46  1  0  0  0  0
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 22 47  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301257

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAYAAAAA8YMEAAAAAAHixQAAAHgIAAAAADi7hmCYyDoMABACIAiHSGACCCAAkJQAIiAEODsgMJjqFtxuGMShmxhGIqYe63/KfpAABIAAQAABIAAJAACAAASAACQAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H28ClNO4/c1-3-32-25(30)26-15-16-13-17(27)9-11-20(16)23(26)28(18-7-5-4-6-8-18)24(29)21-14-19(31-2)10-12-22(21)26/h9-14,18,23H,3-8,15H2,1-2H3/t23-,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CMTFVEIRUKOGGJ-BVAGGSTKSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
453.1706861

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
454.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=C(C1N(C(=O)C4=C2C=CC(=C4)OC)C5CCCCC5)C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=C2C=CC(=C4)OC)C5CCCCC5)C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.1706861

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
11  13  8
11  22  8
12  17  8
12  23  8
13  24  8
17  25  8
22  26  8
23  28  8
24  27  8
25  29  8
26  27  8
28  29  8
7  18  6
8  33  6

$$$$