3162309
  -OEChem-04242415022D

 57 60  0     1  0  0  0  0  0999 V2000
   13.5865   -1.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    1.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -0.9821    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1853   -1.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9284   -2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7944   -2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010   -0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9297   -0.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6483   -1.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208   -2.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4677   -2.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2928   -3.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6746    0.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9843    0.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0466   -2.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3841   -1.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5117    3.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    2.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3162309

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgBwAAAHgAQAAAADRyhngYyyJPJlACoA6TyTASCgCAnAiAImSG4bNgLJnrAtbmHMYhk0AHa6Uec/+m+iAAAAAAAAACQAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tetrahydrofuran-2-ylmethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid 2-oxolanylmethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
oxolan-2-ylmethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
oxolan-2-ylmethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
oxolan-2-ylmethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxidanylidene-1,5,6,7-tetrahydroindole-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[4-(dimethylamino)phenyl]-4-keto-3-methyl-1,5,6,7-tetrahydroindole-2-carboxylic acid tetrahydrofurfuryl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N2O4/c1-14-21-19(24-22(14)23(27)29-13-18-5-4-10-28-18)11-16(12-20(21)26)15-6-8-17(9-7-15)25(2)3/h6-9,16,18,24H,4-5,10-13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BTLSBZYBQKGMHX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
396.20490738

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(NC2=C1C(=O)CC(C2)C3=CC=C(C=C3)N(C)C)C(=O)OCC4CCCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(NC2=C1C(=O)CC(C2)C3=CC=C(C=C3)N(C)C)C(=O)OCC4CCCO4

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.20490738

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  11  8
11  14  8
13  21  8
13  22  8
14  15  8
16  19  3
21  25  8
22  26  8
25  27  8
26  27  8
5  10  8
5  15  8
7  13  3

$$$$