53301249
  -OEChem-05102422152D

 60 64  0     1  0  0  0  0  0999 V2000
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    7.3280    1.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679   -0.5795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6589    0.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1621   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6372   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6254    1.9369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0698    2.3204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2355    3.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    2.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    1.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4007    4.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    3.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844    2.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1650   -1.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324   -2.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0467    0.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    1.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4591   -2.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5412    0.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
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  6  9  1  0  0  0  0
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  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  2  0  0  0  0
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 11 23  2  0  0  0  0
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 16 24  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53301249

> <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>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAA8YMEAAAAAAHixQAAAHgAAAAAADizhmAYyDoMABACIAiHSGACCCAAkIAAIiAEODMgMJjqEtRuGMShmxhGIqYeY3/OfoAABAAAQAABAAAIAACAAASAACQAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
SRFVVMRHYFJDPF-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=C(C1N(C(=O)C4=CC=CC=C24)C5CCCCC5)C=CC(=C3)OC

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

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

$$$$