676694
  -OEChem-05251321192D

 22 23  0     0  0  0  0  0  0999 V2000
    2.0000    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    0.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
676694

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAjBngY+yPLJlACoAzT3TACCgCA1AiAI2aE4bNgIJvrAtZmEMYhm0AHI6ceYyOCOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 1H-indole-7-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1H-indole-7-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 1H-indole-7-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 1H-indole-7-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-indole-7-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9NO2/c1-13-10(12)8-4-2-3-7-5-6-11-9(7)8/h2-6,11H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FTLOEULOTNVCGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
175.063329

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
175.18396

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=CC2=C1NC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=CC2=C1NC=C2

> <PUBCHEM_CACTVS_TPSA>
42.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.063329

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  10  8
3  4  8
4  5  8
4  6  8
5  7  8
5  8  8
6  9  8
7  10  8
8  11  8
9  11  8

$$$$