Mrv1652304062014152D          

 16 15  0  0  0  0            999 V2000
10048.288410048.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.005510048.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10049.719910048.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10050.434310048.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.148810048.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10050.434310049.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10047.575010048.8722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10046.859510048.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10046.146010048.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10046.859510047.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10047.575010049.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10048.288410047.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10049.719910047.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10050.436110047.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.868710047.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.152410047.6352    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
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 16 14  1  0  0  0  0
 15 16  1  0  0  0  0
  8 10  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0064081

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O4S/c1-5(12)7(10)8(13)11-6(9(14)15)3-4-16-2/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1

> <INCHI_KEY>
APIDTRXFGYOLLH-VQVTYTSYSA-N

> <FORMULA>
C9H18N2O4S

> <MOLECULAR_WEIGHT>
250.31

> <EXACT_MASS>
250.098728242

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.252012189735872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.3586233065785702

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.51896102744304

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7060406104477717

> <JCHEM_PKA_STRONGEST_BASIC>
7.922175967458246

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
60.84590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064081

> <GENERIC_NAME>
Threonylmethionine

$$$$