4274895
  -OEChem-05112409042D

 53 55  0     1  0  0  0  0  0999 V2000
    5.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -0.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5870    2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -0.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1763    2.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796    3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977    2.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9426    0.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2523    0.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2773   -0.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9676   -1.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8230   -1.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6700   -2.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8969   -1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  2  0  0  0  0
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  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
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  8  9  1  0  0  0  0
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  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 17 22  1  0  0  0  0
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 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
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 24 41  1  0  0  0  0
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 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
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 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
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 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4274895

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBwAAAHgAQAAAADQyhngIyjpLJlACoA6TyTASCiCAnICAImSG2TNgPJnrEtbuHMahk0BHa6Ufc3/P+gQABAAAIAACCAAKAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid 2-methoxyethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
2-methoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxidanylidene-1,5,6,7-tetrahydroindole-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(2,5-dimethoxyphenyl)-4-keto-3-methyl-1,5,6,7-tetrahydroindole-2-carboxylic acid 2-methoxyethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25NO6/c1-12-19-16(22-20(12)21(24)28-8-7-25-2)9-13(10-17(19)23)15-11-14(26-3)5-6-18(15)27-4/h5-6,11,13,22H,7-10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
OUAHRKCWNAQVFS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
387.16818752

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
387.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(NC2=C1C(=O)CC(C2)C3=C(C=CC(=C3)OC)OC)C(=O)OCCOC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(NC2=C1C(=O)CC(C2)C3=C(C=CC(=C3)OC)OC)C(=O)OCCOC

> <PUBCHEM_CACTVS_TPSA>
86.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.16818752

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  12  8
12  15  8
14  17  8
14  18  8
15  16  8
17  22  8
18  21  8
21  23  8
22  23  8
7  11  8
7  16  8
8  14  3

$$$$