Mrv1652309042000402D          

  8  7  0  0  0  0            999 V2000
10000.764510001.0161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479310001.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.050810001.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.764510000.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.304310001.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.335210001.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.050810002.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.129210001.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  3  0  0  0  0
M  END
> <DATABASE_ID>
CDB005063

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1

> <INCHI_KEY>
BXRLWGXPSRYJDZ-VKHMYHEASA-N

> <FORMULA>
C4H6N2O2

> <MOLECULAR_WEIGHT>
114.1026

> <EXACT_MASS>
114.042927446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.272127716300005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-cyanopropanoic acid

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-3.424744084713867

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.22908298380166503

> <JCHEM_PKA_STRONGEST_BASIC>
7.228347482869566

> <JCHEM_POLAR_SURFACE_AREA>
87.11

> <JCHEM_REFRACTIVITY>
25.512

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-cyanoalanine

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005063

> <GENERIC_NAME>
L-3-Cyanoalanine

$$$$