53301231
  -OEChem-05102413282D

 53 57  0     1  0  0  0  0  0999 V2000
    7.9253   -3.2272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959   -1.7050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -2.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    0.8471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -0.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0091    0.1040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5124   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962   -1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6564    0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    2.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165    2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6856    3.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    4.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -1.8895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -1.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875    2.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    1.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    1.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -1.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826   -2.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970   -0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -3.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -3.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228    3.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081    1.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -3.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -4.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -4.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    4.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2920    2.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914    4.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  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 33  1  6  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  0  0  0  0
 12 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 16 23  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
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 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
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 27 46  1  0  0  0  0
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 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301231

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
726

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYAAAAAAAAAAAAAAAAAAAYAAAAA8YMEAAAAAAHixUAAAHwAAAAAADijhmA4yCIMABACIAiHSGACCAAAkAAAIiAEIBMgIIDqAlRGGIQhmxgGIiYeY3/KfgAAAAAAQAAAAAAAAACAAASAACQAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21F2NO3/c1-2-32-25(31)26-14-17-10-6-7-11-18(17)23(26)29(15-16-8-4-3-5-9-16)24(30)19-12-21(27)22(28)13-20(19)26/h3-13,23H,2,14-15H2,1H3/t23-,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KUCRDRUSGKZSTH-BVAGGSTKSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
433.14894986

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21F2NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
433.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=CC=CC=C3C1N(C(=O)C4=CC(=C(C=C24)F)F)CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@]12CC3=CC=CC=C3[C@H]1N(C(=O)C4=CC(=C(C=C24)F)F)CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
46.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.14894986

> <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>
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  24  8
20  25  8
21  22  8
23  27  8
23  28  8
24  25  8
27  30  8
28  31  8
30  32  8
31  32  8
7  13  6
8  33  6

$$$$