5309717
  -OEChem-05062417022D

 59 61  0     1  0  0  0  0  0999 V2000
    7.1962    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    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
   11.0920    1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -0.7321    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
    5.4641   -3.0000    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
   14.0920   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010   -0.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5117    3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    2.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6746    0.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9843    0.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0094   -0.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6997   -1.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1746   -0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4843   -0.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5551   -1.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4020   -2.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289   -1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6 20  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 30  1  0  0  0  0
 26 46  1  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 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>
5309717

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBwAAAHgAQAAAADQyhngIyjpLJlACoA6TyTASCiCAnICAAmSG2zNgPJ3rEtbuHMapl0BXa6Uec//2+oAABCAAAQADAAAKQAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29NO6/c1-6-7-8-30-23(26)21-13(2)20-16(24-21)9-14(10-17(20)25)15-11-18(27-3)22(29-5)19(12-15)28-4/h11-12,14,24H,6-10H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
QQMWNFVGUSUQIP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
415.19948764

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
415.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(=O)C1=C(C2=C(N1)CC(CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(=O)C1=C(C2=C(N1)CC(CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)C

> <PUBCHEM_CACTVS_TPSA>
86.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.19948764

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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

$$$$