53301240
  -OEChem-05102422322D

 53 56  0     1  0  0  0  0  0999 V2000
    6.6078   -2.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5859   -2.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -0.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791    3.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662    2.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    0.8471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679   -0.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6589    0.1040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1621   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9460   -1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2769   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061    0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6372   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698   -2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9668   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881    2.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168   -3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0482    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -1.8895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761   -1.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    1.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373    2.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716    1.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -1.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324   -2.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0467   -0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4591   -2.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737   -1.6274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985   -3.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642   -3.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -3.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328   -4.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084   -4.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    0.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    0.6737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -0.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5090    3.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631    4.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5875    4.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 26  1  0  0  0  0
  5 30  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 31  1  6  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 17 23  2  0  0  0  0
 17 34  1  0  0  0  0
 18 26  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAHixQAAAHgAAAAAADizhmAYyDoMABACIAiHSGACCCAAkIAAIiAGODMgOJjqEtTuHMShmxhGYqYeY3/OfoAABAAAQAABAAAIAACAAASAACQAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23NO6/c1-4-30-22(27)23-12-14-11-15(28-2)9-10-16(14)20(23)24(13-19(25)29-3)21(26)17-7-5-6-8-18(17)23/h5-11,20H,4,12-13H2,1-3H3/t20-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MYSIJCLJGHOVGE-OFNKIYASSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
409.15253745

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
409.4

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

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

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.15253745

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  23  8
19  22  8
20  24  8
21  25  8
22  23  8
24  25  8
8  14  6
9  31  6

$$$$