10685
  -OEChem-04150811102D

 23 24  0     0  0  0  0  0  0999 V2000
    6.2781    2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.5189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5813    1.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    2.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  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
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
10685

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
149

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjhngY8wPLJkgCgAzRnRACCgCAxAiAI2aA4ZJgIMOLAkZGEYAhk0AHIyAew0OMOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-indol-3-yl)ethanol

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-indol-3-yl)ethanol

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2

> <PUBCHEM_CACTVS_XLOGP>
1.4

> <PUBCHEM_EXACT_MASS>
161.084064

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11NO

> <PUBCHEM_MOLECULAR_WEIGHT>
161.20044

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCO

> <PUBCHEM_CACTVS_TPSA>
36

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.084064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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_SUBSTANCE_ID>
29229154

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemSpider

> <PUBCHEM_EXT_DATASOURCE_REGID>
10235

> <PUBCHEM_XREF_EXT_ID>
10235

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.chemspider.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.chemspider.com/Chemical-Structure.10235.html

> <PUBCHEM_CID_ASSOCIATIONS>
10685  1

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
2  5  8
2  7  8
3  4  8
3  7  8
4  5  8
4  8  8
5  10  8
8  11  8

$$$$