175496
  -OEChem-10051720313D

 12 11  0     1  0  0  0  0  0999 V2000
   -1.0779   -1.5607   -0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    0.2442    0.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    1.8693   -0.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    0.4663   -0.5441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0504   -0.2555   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -0.1357   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -0.6280    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    0.4100   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    2.2814   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    2.3920   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690   -2.0262   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011   -1.0646    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  3  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04217

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
DSUAJFIEKRKPEE-VKHMYHEASA-N

> <FORMULA>
C4H5NO2

> <MOLECULAR_WEIGHT>
99.088

> <EXACT_MASS>
99.032028409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04795385747373526

> <JCHEM_AVERAGE_POLARIZABILITY>
9.09145559970404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminobut-3-ynoic acid

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-2.968635151702308

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6608693300611785

> <JCHEM_PKA_STRONGEST_BASIC>
8.297800559022395

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
23.3289

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$