53301246
  -OEChem-05032417012D

 53 56  0     1  0  0  0  0  0999 V2000
    6.6078   -1.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5859   -1.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753    2.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    0.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    1.6942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6589    0.9511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1621   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9460   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190    2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492   -0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6372    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9668   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168   -2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476   -3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121    1.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -1.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761   -1.0438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6254    2.5164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324   -1.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0467    0.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1488    2.9735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030    3.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    3.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697    3.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344    2.9821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9119    2.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    1.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4591   -2.0182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737   -0.7803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985   -3.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642   -2.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -2.9735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328   -3.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084   -3.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    1.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    1.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412    0.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  6  0  0  0
  7  9  1  0  0  0  0
  7 29  1  6  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  2  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 32  1  0  0  0  0
 16 23  2  0  0  0  0
 16 33  1  0  0  0  0
 17 22  2  0  0  0  0
 17 34  1  0  0  0  0
 18 24  1  0  0  0  0
 18 35  1  0  0  0  0
 19 25  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301246

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAHixQAAAHgAAAAAADizhmAYyDoMABACIAiHSGACCCAAkIAAIiAEODMgMJjqEtRuGMShmxhGIqYeY3/OfoAABAAAQAABAAAIAACAAASAACQAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25NO4/c1-5-28-22(26)23-13-15-12-16(27-4)10-11-17(15)20(23)24(14(2)3)21(25)18-8-6-7-9-19(18)23/h6-12,14,20H,5,13H2,1-4H3/t20-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LUBHYAQTUNGVFC-OFNKIYASSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
379.17835828

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

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

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

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.17835828

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  13  8
10  18  8
11  17  8
13  19  8
16  23  8
17  22  8
18  24  8
19  25  8
22  23  8
24  25  8
6  12  6
7  29  6
9  11  8
9  16  8

$$$$