249
  -OEChem-02082014373D

 19 18  0     0  0  0  0  0  0999 V2000
    2.6112    0.2983   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454    0.0241    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.1898    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -1.2052   -0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    0.2509    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485    1.2405   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    0.7018    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.0607    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -2.0903   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -1.0909   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -1.2779   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    1.1327    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297    0.4105    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.6355    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232    2.1039   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    1.0510   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767    1.4105   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -1.3346   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  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
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB04401

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[N+](C)(C)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1

> <INCHI_KEY>
SXKNCCSPZDCRFD-UHFFFAOYSA-N

> <FORMULA>
C5H12NO

> <MOLECULAR_WEIGHT>
102.1549

> <EXACT_MASS>
102.091889011

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.63573187359404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-oxoethyl)azanium

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-4.6528000948050785

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-8.17672175984932

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.0609

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
1

$$$$