53301267
  -OEChem-05052417182D

 52 55  0     1  0  0  0  0  0999 V2000
    4.9580   -3.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -3.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    0.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984    3.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512    3.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    0.3716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -1.3226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0091   -0.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7086   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271   -2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   -0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875   -0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170   -1.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -3.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293    3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -4.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    4.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    0.4045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -2.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -2.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875    1.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    0.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -2.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826   -2.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970   -0.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4200    1.5772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858    2.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8093   -3.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6487   -4.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -3.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -4.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -5.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -5.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    4.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    5.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998    4.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 27  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 30  1  6  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
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 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
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 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
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 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
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 21 39  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
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 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301267

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAHixQAAAHgAAAAAADijhmAYyCIMABACIAiHSGACCAAAkAAAIiAEIBMgIIDqAlRGGIQhmxgGIiYeY3/KfgAAAAAAQAAAAAAAAACAAASAACQAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23NO5/c1-3-29-22(27)23-14-15-8-4-5-9-16(15)20(23)24(13-12-19(25)28-2)21(26)17-10-6-7-11-18(17)23/h4-11,20H,3,12-14H2,1-2H3/t20-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HIXBCOKWGROAQJ-OFNKIYASSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
393.15762283

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=CC=CC=C3C1N(C(=O)C4=CC=CC=C24)CCC(=O)OC

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

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.15762283

> <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>
10  12  8
10  17  8
11  14  8
11  19  8
12  18  8
14  20  8
17  22  8
18  23  8
19  24  8
20  25  8
22  23  8
24  25  8
7  13  6
8  30  6

$$$$