6950514
  -OEChem-10051720303D

 19 18  0     1  0  0  0  0  0999 V2000
    2.3730   -0.0784   -0.6748 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0503   -1.6733    0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    1.9095   -0.1609 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4954    0.6180    0.5940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9815    0.2398    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -0.1103   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741   -0.4182   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -0.4872    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    0.8617    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -0.6158    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097    1.0659    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    0.7222   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -0.9768   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    2.6242    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    1.7931   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.2915   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -1.2693    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870    0.4433    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738   -0.6668   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  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  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB04185

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
SNDPXSYFESPGGJ-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>
-0.002912134606966821

> <JCHEM_AVERAGE_POLARIZABILITY>
12.508865801242544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminopentanoic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-1.8733752172778175

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7136746618065284

> <JCHEM_PKA_STRONGEST_BASIC>
9.526860379684686

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
29.622300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$