Mrv1652304062013182D          

 12 11  0  0  0  0            999 V2000
 2498.1275 2498.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.1275 2497.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8439 2497.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5585 2497.9831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.2730 2497.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5585 2498.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8439 2496.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4129 2499.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6984 2498.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4129 2500.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8420 2499.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8420 2500.2269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063750

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3S/c1-3(7)5(9)8-4(2-12)6(10)11/h3-4,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1

> <INCHI_KEY>
JQDFGZKKXBEANU-IMJSIDKUSA-N

> <FORMULA>
C6H12N2O3S

> <MOLECULAR_WEIGHT>
192.23

> <EXACT_MASS>
192.056863428

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.42098558142502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-aminopropanamido]-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-3.331087692893012

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.058720484566276

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.644758922589769

> <JCHEM_PKA_STRONGEST_BASIC>
8.379174249024997

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
45.521

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-aminopropanamido]-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063750

> <GENERIC_NAME>
Alanylcysteine

$$$$