70573826
  -OEChem-05132413142D

 31 31  0     0  0  0  0  0  0999 V2000
    3.5754    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    5.4688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    7.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    4.8795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    7.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.8936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    5.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4188    6.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    6.8936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70573826

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
133

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADByhngIywPLJkgCgAyRiRACCgCAhAiAImSAwZJgIMOLAkZGEIAhgkADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-1H-indole;propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-1H-indole;2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-1<I>H</I>-indole;propan-2-ol

> <PUBCHEM_IUPAC_NAME>
2-methyl-1H-indole;propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-1H-indole;propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-1H-indole;propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9N.C3H8O/c1-7-6-8-4-2-3-5-9(8)10-7;1-3(2)4/h2-6,10H,1H3;3-4H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ONWVLVVKAVNUAM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
191.131014166

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17NO

> <PUBCHEM_MOLECULAR_WEIGHT>
191.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=CC=CC=C2N1.CC(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=CC=CC=C2N1.CC(C)O

> <PUBCHEM_CACTVS_TPSA>
36

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.131014166

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
2  3  8
2  5  8
3  4  8
3  7  8
4  6  8
4  8  8
5  6  8
7  10  8
8  11  8

$$$$