7311726
  -OEChem-10051722473D

 13 12  0     0  0  0  0  0  0999 V2000
    2.0413    0.8602    0.1432 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2180   -1.2603   -0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786   -0.3378    0.2334 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.5404   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403    0.1967   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    0.0008   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -0.5031    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   -1.2613   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    0.7053   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    1.4944    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    1.1528    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    0.3129   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -0.5292    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB12519

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)

> <INCHI_KEY>
FSYKKLYZXJSNPZ-UHFFFAOYSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.0932

> <EXACT_MASS>
89.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004392761195565198

> <JCHEM_AVERAGE_POLARIZABILITY>
8.659577131531222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylamino)acetic acid

> <ALOGPS_LOGP>
-3.06

> <JCHEM_LOGP>
-3.1862609543807587

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.056675239103723

> <JCHEM_PKA_STRONGEST_BASIC>
10.345946235601334

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
20.778

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$