53301247
  -OEChem-04182411572D

 49 52  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
    6.7065    3.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9936    2.3334    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
    4.3106    0.8809    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
    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
    9.2941   -1.5008    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
    6.2442   -3.4924    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
    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
    4.5084    1.4684    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
    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
    9.9011   -1.6274    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
    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
    7.8363    3.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7904    4.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148    4.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 26  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
  9 30  1  6  0  0  0
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 10 31  1  0  0  0  0
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 13 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
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 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
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 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
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 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301247

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAHixQAAAHgIAAAAADirhmCYyCIMABACIAiHSGACCAAAkBQAIiAGIBsgKIDqBlzGHIQhmxgGYiYeY3/KfhAAAIAAQAAAIAABAACAAASAACQAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20ClNO5/c1-3-29-21(27)22-11-13-10-14(23)8-9-15(13)19(22)24(12-18(25)28-2)20(26)16-6-4-5-7-17(16)22/h4-10,19H,3,11-12H2,1-2H3/t19-,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VPARFQWPEZIXAX-KNQAVFIVSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
413.1030004

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20ClNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
413.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=C(C1N(C(=O)C4=CC=CC=C24)CC(=O)OC)C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=CC=CC=C24)CC(=O)OC)C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.1030004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  8
12  15  8
12  20  8
13  19  8
15  21  8
17  22  8
19  23  8
20  24  8
21  25  8
22  23  8
24  25  8
8  14  6
9  30  6

$$$$