53301268
  -OEChem-05082403082D

 55 58  0     1  0  0  0  0  0999 V2000
    5.9351   -3.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    6.3463    1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    9.9011   -2.1029    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
    6.6259   -4.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916   -3.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0358   -5.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6562    4.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    5.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769    4.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 28  1  0  0  0  0
  4 30  1  0  0  0  0
  5 28  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  6  0  0  0
  8 10  1  0  0  0  0
  8 31  1  6  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 16 23  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 28  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301268

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAHixQAAAHgAAAAAADijhmAYyCIMABACIAiHSGACCAAAkAAAIiAEIBMgIIDqAlRGGIQhmxgGIiYeY3/KfwAACAAAQAACAAAQAACAAASAACQAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25NO5/c1-4-30-23(28)24-14-16-13-15(2)9-10-17(16)21(24)25(12-11-20(26)29-3)22(27)18-7-5-6-8-19(18)24/h5-10,13,21H,4,11-12,14H2,1-3H3/t21-,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QDEJPUQTYQXQOV-QPPBQGQZSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
407.17327290

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

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

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

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.17327290

> <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  11  8
10  17  8
11  18  8
12  14  8
12  19  8
14  21  8
17  22  8
18  20  8
19  24  8
20  22  8
21  25  8
24  25  8
7  13  6
8  31  6

$$$$