123868
  -OEChem-10061700293D

 24 23  0     0  0  0  0  0  0999 V2000
   -3.8703   -0.6676    0.0135 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6851    1.2834   -0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    0.0230    0.0010 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9602   -0.6969    0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -1.0653   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    0.8421    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    0.8652   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    0.1323    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -0.7411   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.0251   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3083    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -1.6722   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.5810   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -1.6817    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    0.2010    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    1.2331    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    1.6814    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.2199   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    0.2513   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.7330   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    0.7850   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    0.7662    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -1.3665   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -1.4168    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB13723

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3

> <INCHI_KEY>
PVBQYTCFVWZSJK-UHFFFAOYSA-N

> <FORMULA>
C6H14N2O2

> <MOLECULAR_WEIGHT>
146.19

> <EXACT_MASS>
146.105527699

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.61739062376122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,2,2-trimethylhydrazin-2-ium-1-yl)propanoate

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-1.374387106471746

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.13850892746921

> <JCHEM_POLAR_SURFACE_AREA>
52.16

> <JCHEM_REFRACTIVITY>
61.82280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,2,2-trimethylhydrazin-2-ium-1-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$