2992266
  -OEChem-05112421512D

 45 48  0     1  0  0  0  0  0999 V2000
    3.4782   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106   -0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106    1.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -0.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.2321    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3147   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376    2.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7106    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2106   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7106   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7106   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2106   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2106   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7106   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7106   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -0.7429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133   -0.7429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    1.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196   -0.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0270    2.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    3.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8483    2.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7932    0.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1029    0.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0206   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5906   -1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8306   -1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4006   -3.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0206   -3.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  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 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  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
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2992266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB8AAAHgAQAAAADQyhngIyjJLJlECoA6zyzASCiCAnICAImSG2TNgOJnrEtbuHOajk0BHY6ce/3/G+gAAAAAAAAACAAACAAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) 6-(furan-2-yl)-3-methyl-4-oxidanylidene-1,5,6,7-tetrahydroindole-2-carboxylate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19NO4/c1-13-19-16(10-15(11-17(19)23)18-8-5-9-25-18)22-20(13)21(24)26-12-14-6-3-2-4-7-14/h2-9,15,22H,10-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
POCFCSWCKQCOOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
349.13140809

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(NC2=C1C(=O)CC(C2)C3=CC=CO3)C(=O)OCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(NC2=C1C(=O)CC(C2)C3=CC=CO3)C(=O)OCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
72.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.13140809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1  13  8
1  19  8
10  12  8
12  14  8
13  16  8
16  18  8
18  19  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
5  14  8
5  8  8
6  13  3
8  10  8

$$$$