Mrv1652304062014142D          

 14 13  0  0  0  0            999 V2000
10051.016510051.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.733810051.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10052.448410051.1878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10053.163010051.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10053.877810051.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10053.163010052.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10050.302810051.5998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10049.587210051.1878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10048.873510051.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.587210050.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10050.302810052.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10051.016510050.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10052.448410050.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10053.164710049.9489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064072

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4S/c1-3(10)5(8)6(11)9-4(2-14)7(12)13/h3-5,10,14H,2,8H2,1H3,(H,9,11)(H,12,13)/t3-,4+,5+/m1/s1

> <INCHI_KEY>
CUTPSEKWUPZFLV-WISUUJSJSA-N

> <FORMULA>
C7H14N2O4S

> <MOLECULAR_WEIGHT>
222.26

> <EXACT_MASS>
222.067428113

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.27096440070789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-3.96237216531742

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.052405760142928

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5552334079633083

> <JCHEM_PKA_STRONGEST_BASIC>
7.918907346828447

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
51.48350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064072

> <GENERIC_NAME>
Threonylcysteine

$$$$