44142205
  -OEChem-04262420382D

 56 60  0     1  0  0  0  0  0999 V2000
    5.9351   -2.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9133   -2.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554    0.8471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -0.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9862    0.1040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4895   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   -1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335    0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9646   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    2.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5971   -2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9936    2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    3.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3537    4.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.8895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -1.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    2.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    1.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    1.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -1.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -2.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3741   -0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7864   -2.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9011   -1.6274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    0.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.6568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -1.1309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6259   -3.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916   -3.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1852    1.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    3.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -3.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602   -4.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358   -4.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2692    2.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840    4.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686    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 25  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 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6  8  1  0  0  0  0
  6 32  1  6  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  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 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 29  1  0  0  0  0
 26 49  1  0  0  0  0
 27 30  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44142205

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAYAAAAA8YMEAAAAAAHixUAAAHgAAAAAADijhmAYyCIMABACIAiHSGACCAAAkAAAIiAEIBMgIIDqAlRGGIQhmxgGIiYeY3/KfwAACAAAQAACAAAQAACAAASAACQAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H25NO3/c1-3-31-26(30)27-16-20-15-18(2)13-14-21(20)24(27)28(17-19-9-5-4-6-10-19)25(29)22-11-7-8-12-23(22)27/h4-15,24H,3,16-17H2,1-2H3/t24-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FQNMQJGNBGFLFH-SQHAQQRYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
411.18344366

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=C(C1N(C(=O)C4=CC=CC=C24)CC5=CC=CC=C5)C=CC(=C3)C

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

> <PUBCHEM_CACTVS_TPSA>
46.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.18344366

> <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  17  8
12  19  8
15  20  8
16  18  8
17  22  8
18  20  8
19  23  8
21  26  8
21  27  8
22  23  8
26  29  8
27  30  8
29  31  8
30  31  8
5  11  6
6  32  6
8  15  8
8  9  8
9  16  8

$$$$