68712
  -OEChem-10051722333D

 29 31  0     0  0  0  0  0  0999 V2000
    2.4084    0.1368    1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609    0.1599    0.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -0.4620   -1.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132    1.2815   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -1.1063    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -0.0342   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    2.4263   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    2.4143    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -1.4807   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -2.4224   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -0.0723    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -0.3695    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -0.4714   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    1.1738   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -1.0602    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -0.3506   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    3.1059   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    2.3085   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    2.3947    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661    3.0783    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -1.0336   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -1.7336    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -3.3050    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -2.5825   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    0.3850    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -1.3464    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    0.3067    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    0.3886   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -1.3810   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11738

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CC1C(NC1=NCCO1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)

> <INCHI_KEY>
CQXADFVORZEARL-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O

> <MOLECULAR_WEIGHT>
180.251

> <EXACT_MASS>
180.126263143

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.379271923301893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(dicyclopropylmethyl)-4,5-dihydro-1,3-oxazol-2-amine

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.5764464593333334

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.105591203799966

> <JCHEM_POLAR_SURFACE_AREA>
33.620000000000005

> <JCHEM_REFRACTIVITY>
49.79410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hyperium

> <JCHEM_VEBER_RULE>
1

$$$$