53301264
  -OEChem-05052416292D

 59 63  0     1  0  0  0  0  0999 V2000
    5.9351   -2.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9133   -2.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554    1.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -0.5795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9862    0.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3463    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   -0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065    3.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    3.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    3.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -1.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9646   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5971   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941   -1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -3.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -3.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    1.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315    1.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -1.6233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3972    2.3204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    3.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    2.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466    1.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204    3.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    4.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    3.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    2.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    4.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025    4.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    1.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -1.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -2.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3741    0.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    1.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7864   -2.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9011   -1.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    0.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1602   -4.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358   -4.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  6  0  0  0
  6  9  1  0  0  0  0
  6 31  1  6  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  2  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  2  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 25  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 22 26  1  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
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 26 27  2  0  0  0  0
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 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301264

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAYAAAAA8YMEAAAAAAHixQAAAHgAAAAAADijhmAYyCIMABACIAiHSGACCAAAkAAAIiAEIBMgIIDqAlRGGIQhmxgGIiYeY3/KfwAACAAAQAACAAAQAACAAASAACQAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H29NO3/c1-3-30-25(29)26-16-18-15-17(2)13-14-20(18)23(26)27(19-9-5-4-6-10-19)24(28)21-11-7-8-12-22(21)26/h7-8,11-15,19,23H,3-6,9-10,16H2,1-2H3/t23-,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OCPWFIMKMJGPPL-BVAGGSTKSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
403.21474379

> <PUBCHEM_MOLECULAR_FORMULA>
C26H29NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=C(C1N(C(=O)C4=CC=CC=C24)C5CCCCC5)C=CC(=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=CC=CC=C24)C5CCCCC5)C=CC(=C3)C

> <PUBCHEM_CACTVS_TPSA>
46.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.21474379

> <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  15  8
10  22  8
11  21  8
15  23  8
20  25  8
21  24  8
22  26  8
23  27  8
24  25  8
26  27  8
5  16  6
6  31  6
9  11  8
9  20  8

$$$$