191
  Mrv1902 02011922202D          

 12 12  0  0  0  0            999 V2000
    3.7935    1.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02228

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CC1=CC=CC=C1)NO

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

> <INCHI_KEY>
BFFVZWRUMOUGAM-UHFFFAOYSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.236

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.66887324569055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-methyl-1-phenylpropan-2-yl)hydroxylamine

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.193465701333333

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.31227443157122

> <JCHEM_PKA_STRONGEST_BASIC>
4.9030136009749326

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
60.60080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cannabigerol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02228

> <NAME>
N-hydroxyphentermine

$$$$