53301280
  -OEChem-04262402542D

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    6.9133   -3.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    0.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2731   -2.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756    3.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    3.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554    0.3716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -1.3226    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
    5.4895   -1.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043   -2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425   -0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9646   -0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5971   -2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941   -1.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -3.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065    3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -4.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5857   -3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    4.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    0.4045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -2.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -2.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    1.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    0.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -2.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -2.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3741   -0.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3972    1.5772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    2.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7864   -3.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -0.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -1.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -1.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1143   -4.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602   -5.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4769    4.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 28  1  0  0  0  0
  2 14  2  0  0  0  0
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  5 32  1  0  0  0  0
  6 29  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
  9 33  1  6  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
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 15 22  1  0  0  0  0
 17 24  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 25  2  0  0  0  0
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 21 23  1  0  0  0  0
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 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
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 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
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 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAHixQAAAHgAAAAAADizhmAYyDoMABACIAiHSGACCCAAkIAAIiAEODMgMJjqEtRuGMShmxhGIqYe63/Kf4AADAAAQAADAAAYAACAAASAACQAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27NO6/c1-5-32-24(29)25-14-16-12-15(2)6-8-18(16)22(25)26(11-10-21(27)31-4)23(28)19-13-17(30-3)7-9-20(19)25/h6-9,12-13,22H,5,10-11,14H2,1-4H3/t22-,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LPKWVGHWFCAILY-RDGATRHJSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
437.18383758

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5

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

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

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.18383758

> <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>
11  12  8
11  18  8
12  19  8
13  15  8
13  20  8
15  22  8
18  23  8
19  21  8
20  25  8
21  23  8
22  26  8
25  26  8
8  14  6
9  33  6

$$$$