74706
  -OEChem-04232403222D

 25 26  0     0  0  0  0  0  0999 V2000
    6.2781    2.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.9805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.2561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    1.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    2.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    2.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74706

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
217

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAjBngY+yPLJlACoAzT3TACCgCAxAiAI2aE4ZJgIIPLAlZGEIAhk0AHIyAe82eOegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(1H-indol-3-yl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-indol-3-yl)acetic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(1<I>H</I>-indol-3-yl)acetate

> <PUBCHEM_IUPAC_NAME>
methyl 2-(1H-indol-3-yl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(1H-indol-3-yl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-indol-3-yl)acetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KTHADMDGDNYQRX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
189.078978594

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
189.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CC1=CNC2=CC=CC=C21

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CC1=CNC2=CC=CC=C21

> <PUBCHEM_CACTVS_TPSA>
42.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.078978594

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
3  6  8
3  8  8
4  5  8
4  8  8
5  6  8
5  9  8
6  10  8
9  11  8

$$$$
