90115
  -OEChem-05221322532D

 24 24  0     0  0  0  0  0  0999 V2000
    2.0000   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
114

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAACCzBkAQyxoLAAgCAACRCQACCAAAhIgAIiIAObIgIJiLCkZOEcAhm0BnI2AeQUAMAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(isopropylamino)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
3-(propan-2-ylamino)phenol

> <PUBCHEM_IUPAC_NAME>
3-(propan-2-ylamino)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(propan-2-ylamino)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(isopropylamino)phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO/c1-7(2)10-8-4-3-5-9(11)6-8/h3-7,10-11H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VDJZDFBTZXYTNX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
151.099714

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO

> <PUBCHEM_MOLECULAR_WEIGHT>
151.20562

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC1=CC(=CC=C1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC1=CC(=CC=C1)O

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.099714

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
4  7  8
4  8  8
7  9  8
8  10  8
9  11  8

$$$$