53301254
  -OEChem-05092419542D

 57 60  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
   10.9457   -0.8579    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
   11.2584   -1.8077    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
    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
   10.6695   -2.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4522   -2.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8473   -1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 23  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  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 31  1  6  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 34  1  0  0  0  0
 17 24  2  0  0  0  0
 17 35  1  0  0  0  0
 18 23  2  0  0  0  0
 18 36  1  0  0  0  0
 19 25  2  0  0  0  0
 19 37  1  0  0  0  0
 20 26  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301254

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAHixQAAAHgAAAAAADizhmAYyDoMABACIAiHSGACCCAAkIAAIiAEODMgMJjqEtRuGMShmxhGIqYe63/OfoAABAAAQAABAAAIAACAAASAACQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (6aR,11aS)-6-isopropyl-3,9-dimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR,11aS)-3,9-dimethoxy-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>)-3,9-dimethoxy-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)-3,9-dimethoxy-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (6aR,11aS)-3,9-dimethoxy-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-3,9-dimethoxy-6a,11-dihydroinden[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27NO5/c1-6-30-23(27)24-13-15-11-16(28-4)7-9-18(15)21(24)25(14(2)3)22(26)19-12-17(29-5)8-10-20(19)24/h7-12,14,21H,6,13H2,1-5H3/t21-,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DZBSIQTYZBMLMK-QPPBQGQZSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
409.18892296

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=C(C1N(C(=O)C4=C2C=CC(=C4)OC)C(C)C)C=CC(=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=C2C=CC(=C4)OC)C(C)C)C=CC(=C3)OC

> <PUBCHEM_CACTVS_TPSA>
65.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.18892296

> <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>
10  12  8
10  17  8
11  14  8
11  19  8
12  18  8
14  20  8
17  24  8
18  23  8
19  25  8
20  26  8
23  24  8
25  26  8
7  13  6
8  31  6

$$$$