53301276
  -OEChem-04262414462D

 63 67  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
   10.2731   -1.4374    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
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    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
   10.5857   -2.3872    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
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    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
    1.8682    0.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1747   -2.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
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  6  9  1  0  0  0  0
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  6 17  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  6  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 16  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  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 19  1  0  0  0  0
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 16 24  1  0  0  0  0
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 18 41  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
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 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
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAA8YMEAAAAAAHixQAAAHgAAAAAADizhmAYyDoMABACIAiHSGACCCAAkIAAIiAEODMgMJjqEtRuGMShmxhGIqYe63/Kf4AADAAAQAADAAAYAACAAASAACQAAAA==

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (6aR,11aS)-6-cyclohexyl-3-methoxy-9-methyl-5-oxidanylidene-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aR,11aS)-6-cyclohexyl-5-keto-3-methoxy-9-methyl-6a,11-dihydroinden[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H31NO4/c1-4-32-26(30)27-16-18-14-17(2)10-12-21(18)24(27)28(19-8-6-5-7-9-19)25(29)22-15-20(31-3)11-13-23(22)27/h10-15,19,24H,4-9,16H2,1-3H3/t24-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YEVHELZKHHPYFG-SQHAQQRYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
433.22530847

> <PUBCHEM_MOLECULAR_FORMULA>
C27H31NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
433.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=C(C1N(C(=O)C4=C2C=CC(=C4)OC)C5CCCCC5)C=CC(=C3)C

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

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.22530847

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  23  8
12  22  8
16  24  8
21  26  8
22  25  8
23  27  8
24  28  8
25  26  8
27  28  8
6  17  6
7  33  6

$$$$