5488191
  -OEChem-10051719503D

 19 18  0     1  0  0  0  0  0999 V2000
    1.9462    0.5766    0.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -0.0547   -1.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    0.2986   -0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -0.4586    0.4130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2690   -1.9462    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    1.7292   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -0.1654    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    0.0205   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793   -0.2979    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -2.4968    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -2.3749    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -2.1564   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    2.1381   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    1.9566    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    2.2902   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    0.4787   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -0.1603    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644   -1.1662   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.9009    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02167

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(N(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
QCYOIFVBYZNUNW-BYPYZUCNSA-N

> <FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.1463

> <EXACT_MASS>
117.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0010681040215059223

> <JCHEM_AVERAGE_POLARIZABILITY>
12.31956352862951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(dimethylamino)propanoic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.4928032951279597

> <ALOGPS_LOGS>
0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.961533265779202

> <JCHEM_PKA_STRONGEST_BASIC>
9.967215119987534

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
30.5666

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$