84139
  -OEChem-02011917193D

 27 27  0     0  0  0  0  0  0999 V2000
   -4.0269   -0.0009    0.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    0.0527   -0.4646 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414    0.0001    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -0.0005   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    1.2301    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -1.2794    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.0002   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -1.2082   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    1.2077   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -1.2084   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    1.2075   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.0005    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    0.8717   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -0.8675   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727    1.2099    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217    1.2765    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    2.1611    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -1.3445    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -1.3135    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -2.1762    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.0801    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    0.9159   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -2.1543   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954    2.1541   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -2.1563    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654    2.1516    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -0.9212    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02227

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DQFAEBUKXCRWHR-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)(N)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-10(2,11)7-8-3-5-9(12)6-4-8/h3-6,12H,7,11H2,1-2H3

> <INCHI_KEY>
DQFAEBUKXCRWHR-UHFFFAOYSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.236

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.83474569051546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-amino-2-methylpropyl)phenol

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.158085444084499

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.913588905586941

> <JCHEM_PKA_STRONGEST_BASIC>
10.592353305479

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
50.324300000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cannabigerol

> <JCHEM_VEBER_RULE>
0

$$$$