53301238
  -OEChem-05072402402D

 57 61  0     1  0  0  0  0  0999 V2000
    2.0000   -0.5251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9351   -2.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9133   -2.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2731   -1.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554    0.8471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -0.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9862    0.1040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4895   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   -1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335    0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9646   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5971   -2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    2.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9936    2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    3.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3537    4.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5857   -2.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.8895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -1.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    2.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    1.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    1.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -1.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -2.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3741   -0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7864   -2.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6259   -3.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916   -3.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    3.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1852    1.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -3.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602   -4.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358   -4.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840    4.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2692    2.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686    4.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9968   -2.8487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7796   -3.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747   -2.4610    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 26  1  0  0  0  0
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  4 15  2  0  0  0  0
  5 25  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  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 34  1  6  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 24  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
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 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
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 26 45  1  0  0  0  0
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 29 51  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
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 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301238

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAYAAAAA8YMEAAAAAAHixUAAAHgIAAAAADi7hmCYyDoMABACIAiHSGACCCAAkJQAIiAEODsgMJjqFtxuGMShmxhGIqYe63/KfpAABIAAQAABIAAJAACAAASAACQAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H24ClNO4/c1-3-33-26(31)27-15-18-13-19(28)9-11-21(18)24(27)29(16-17-7-5-4-6-8-17)25(30)22-14-20(32-2)10-12-23(22)27/h4-14,24H,3,15-16H2,1-2H3/t24-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QDWDNHCDRHQTTH-SQHAQQRYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
461.1393859

> <PUBCHEM_MOLECULAR_FORMULA>
C27H24ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
461.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=C(C1N(C(=O)C4=C2C=CC(=C4)OC)CC5=CC=CC=C5)C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=C2C=CC(=C4)OC)CC5=CC=CC=C5)C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.1393859

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  17  8
11  14  8
11  19  8
12  18  8
14  20  8
17  21  8
18  22  8
19  23  8
20  25  8
21  22  8
23  25  8
24  27  8
24  28  8
27  30  8
28  31  8
30  32  8
31  32  8
7  13  6
8  34  6

$$$$