53301239
  -OEChem-04232418022D

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    7.3255    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959   -1.7050    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
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    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
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    6.0383    2.5413    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
    9.6086   -2.6548    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
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    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
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    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
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   10.1975   -2.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
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  4 32  1  0  0  0  0
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  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 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
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 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53301239

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAA8YMEAAAAAAHixUAAAHgAAAAAADizhmAYyDoMABACIAiHSGACCCAAkIAAIiAEODMgMJjqEtRuGMShmxhGIqYe63/KfoAABAAAQAABAAAIAACAAASAACQAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H25NO4/c1-3-32-26(30)27-16-19-11-7-8-12-21(19)24(27)28(17-18-9-5-4-6-10-18)25(29)22-15-20(31-2)13-14-23(22)27/h4-15,24H,3,16-17H2,1-2H3/t24-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WVPXGMOKFQBMSS-SQHAQQRYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
427.17835828

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
427.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=CC=CC=C3C1N(C(=O)C4=C2C=CC(=C4)OC)CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@]12CC3=CC=CC=C3[C@H]1N(C(=O)C4=C2C=CC(=C4)OC)CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.17835828

> <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>
10  13  8
10  18  8
11  17  8
13  19  8
16  20  8
17  21  8
18  22  8
19  24  8
20  21  8
22  24  8
23  26  8
23  27  8
26  29  8
27  30  8
29  31  8
30  31  8
6  12  6
7  33  6
9  11  8
9  16  8

$$$$