53301275
  -OEChem-05062405002D

 60 64  0     1  0  0  0  0  0999 V2000
    4.9580   -2.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959   -1.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    1.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -0.5795    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
    5.3692    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962   -0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293    3.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    3.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512    3.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -1.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170   -1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -3.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -3.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6086   -2.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    1.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    1.9369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -1.6233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4200    2.3204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858    3.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    2.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694    1.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433    3.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509    4.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    3.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    2.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834    4.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    4.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    1.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826   -2.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -1.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    0.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    1.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093   -2.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -3.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -2.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8024   -2.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1975   -2.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 29  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  6  0  0  0
  7 10  1  0  0  0  0
  7 32  1  6  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  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 21  2  0  0  0  0
 11 16  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 21 46  1  0  0  0  0
 22 27  2  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 28  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 29 30  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
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301275

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAA8YMEAAAAAAHixQAAAHgAAAAAADizhmAYyDoMABACIAiHSGACCCAAkIAAIiAEODMgMJjqEtRuGMShmxhGIqYe63/KfoAABAAAQAABAAAIAACAAASAACQAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H29NO4/c1-3-31-25(29)26-16-17-9-7-8-12-20(17)23(26)27(18-10-5-4-6-11-18)24(28)21-15-19(30-2)13-14-22(21)26/h7-9,12-15,18,23H,3-6,10-11,16H2,1-2H3/t23-,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GBMMLRTZTUHUIF-BVAGGSTKSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
419.20965841

> <PUBCHEM_MOLECULAR_FORMULA>
C26H29NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
419.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=CC=CC=C3C1N(C(=O)C4=C2C=CC(=C4)OC)C5CCCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@]12CC3=CC=CC=C3[C@H]1N(C(=O)C4=C2C=CC(=C4)OC)C5CCCCC5

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.20965841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  21  8
11  16  8
11  22  8
12  23  8
16  24  8
21  25  8
22  27  8
23  26  8
24  28  8
25  26  8
27  28  8
6  17  6
7  32  6

$$$$