3080778
  -OEChem-02011917223D

 26 26  0     0  0  0  0  0  0999 V2000
    3.2670    1.1791   -0.4142 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3574   -1.0191   -0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027    0.0472   -0.2548 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4428   -0.0449    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.0310   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    1.1691    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -1.3477    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066   -0.0105   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -1.2094   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    1.2065   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337   -1.1907    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003    1.2251    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    0.0264    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    0.8377   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -0.8972   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    1.1095    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.2314    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    2.1159    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -1.4239    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -1.4072    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -2.2366    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -2.1626   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    2.1458   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -2.1238    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141    2.1728    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7465    0.0409    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  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 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DBMET02229

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-10(2,11(12)13)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3

> <INCHI_KEY>
OJTKLJUNTHGXRY-UHFFFAOYSA-N

> <FORMULA>
C10H13NO2

> <MOLECULAR_WEIGHT>
179.219

> <EXACT_MASS>
179.094628663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.72705277555341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-methyl-2-nitropropyl)benzene

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.7298206583333333

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
51.01220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cannabigerol

> <JCHEM_VEBER_RULE>
0

$$$$