53301244
  -OEChem-04162406032D

 59 62  0     1  0  0  0  0  0999 V2000
    6.6078   -3.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5859   -3.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753    0.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -1.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    0.3716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679   -1.3226    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
    6.1621   -1.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9460   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769   -2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152   -0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190    1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492   -1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6372   -0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698   -2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791    3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9668   -1.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168   -3.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0482    3.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476   -4.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7392    4.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121    0.4045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -2.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761   -2.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373    1.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716    1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    0.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -2.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324   -2.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0698    1.5772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2355    2.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0467   -0.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4591   -3.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9974    3.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8317    2.7258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737   -2.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985   -4.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642   -3.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    3.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5956    4.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -4.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328   -5.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084   -5.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289    4.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476    5.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496    4.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    0.1564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4 21  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  6  0  0  0
  7  9  1  0  0  0  0
  7 31  1  6  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  2  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 24  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 25  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
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 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  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 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301244

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAHixQAAAHgAAAAAADizhmAYyDoMABACIAiHSGACCCAAkIAAIiAEODMgMJjqEtRuGMShmxhGIqYeY3/OfoAABAAAQAABAAAIAACAAASAACQAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29NO4/c1-4-6-9-14-26-22-19-13-12-18(29-3)15-17(19)16-25(22,24(28)30-5-2)21-11-8-7-10-20(21)23(26)27/h7-8,10-13,15,22H,4-6,9,14,16H2,1-3H3/t22-,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JOBAMDLRCCZKTP-RDGATRHJSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
407.20965841

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCN1C2C3=C(CC2(C4=CC=CC=C4C1=O)C(=O)OCC)C=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCN1[C@@H]2C3=C(C[C@@]2(C4=CC=CC=C4C1=O)C(=O)OCC)C=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.20965841

> <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  13  8
10  18  8
11  17  8
13  20  8
16  22  8
17  21  8
18  23  8
20  25  8
21  22  8
23  25  8
6  12  6
7  31  6
9  11  8
9  16  8

$$$$