5287787
  -OEChem-10051720153D

 15 14  0     1  0  0  0  0  0999 V2000
   -1.3956   -0.0647   -1.2513 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9876   -0.4583    0.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -0.5105    0.0807 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    0.2509    0.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1694   -0.7753   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    1.6866    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -0.1287   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070    0.1533    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -1.7825    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -0.7795   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    2.0059    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    2.3734    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    1.8056   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    0.3639   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -1.2366   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  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
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
DB03432

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QCHPKSFMDHPSNR-GSVOUGTGSA-M/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1

> <INCHI_KEY>
QCHPKSFMDHPSNR-GSVOUGTGSA-M

> <FORMULA>
C4H8NO2

> <MOLECULAR_WEIGHT>
102.1118

> <EXACT_MASS>
102.055503505

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00019534943796828408

> <JCHEM_AVERAGE_POLARIZABILITY>
10.036050319460799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-amino-2-methylpropanoate

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-2.6306785728873137

> <ALOGPS_LOGS>
0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.17495406481514

> <JCHEM_PKA_STRONGEST_BASIC>
10.324199994995906

> <JCHEM_POLAR_SURFACE_AREA>
66.15

> <JCHEM_REFRACTIVITY>
36.1144

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$