161965
  -OEChem-02011917203D

 27 27  0     0  0  0  0  0  0999 V2000
    3.3826   -1.0272   -0.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    0.3446   -0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    0.3064    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.0169   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    1.6811    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -0.7731    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -0.0529   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -1.2469   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666    1.1088   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -1.2803    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113    1.0755   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861   -0.1191    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533    0.7173   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -0.9818   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    1.7047    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    1.9404    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751    2.4722    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -0.7194    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -0.6413    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -1.7915    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    0.5050    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -2.1576    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    2.0438   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637   -2.2105    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110    1.9796   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332   -0.1450    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -0.8967   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  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 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02228

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$