44142206
  -OEChem-05102414472D

 53 57  0     1  0  0  0  0  0999 V2000
    4.9580   -2.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    0.8471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -0.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0091    0.1040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5124   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962   -1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    2.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165    2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6856    3.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    4.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -1.8895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -1.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875    2.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    1.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    1.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -1.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826   -2.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970   -0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093   -2.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -1.6274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -3.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -3.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081    1.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228    3.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -3.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -4.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -4.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2920    2.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    4.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914    4.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  6  0  0  0
  6  8  1  0  0  0  0
  6 31  1  6  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 14 21  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 29  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44142206

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAYAAAAA8YMEAAAAAAHixUAAAHgAAAAAADijhmAYyCIMABACIAiHSGACCAAAkAAAIiAEIBMgIIDqAlRGGIQhmxgGIiYeY3/KfgAAAAAAQAAAAAAAAACAAASAACQAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR,11aS)-5-oxo-6-(phenylmethyl)-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-benzyl-5-oxo-6<I>a</I>,11-dihydroindeno[1,2-c]isoquinoline-11<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl (6aR,11aS)-6-benzyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23NO3/c1-2-30-25(29)26-16-19-12-6-7-13-20(19)23(26)27(17-18-10-4-3-5-11-18)24(28)21-14-8-9-15-22(21)26/h3-15,23H,2,16-17H2,1H3/t23-,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AVDAOHSYEQZMCM-BVAGGSTKSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
397.16779360

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
397.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=CC=CC=C3C1N(C(=O)C4=CC=CC=C24)CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@]12CC3=CC=CC=C3[C@H]1N(C(=O)C4=CC=CC=C24)CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
46.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.16779360

> <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  16  8
12  18  8
15  19  8
16  20  8
17  22  8
18  23  8
19  20  8
21  25  8
21  26  8
22  23  8
25  28  8
26  29  8
28  30  8
29  30  8
5  11  6
6  31  6
8  10  8
8  15  8
9  12  8
9  17  8

$$$$