Mrv1652304062014162D          

 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 O   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>
BMDB0064084

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O5/c1-3(11)5(8)6(12)9-4(2-10)7(13)14/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/t3-,4+,5+/m1/s1

> <INCHI_KEY>
GXDLGHLJTHMDII-WISUUJSJSA-N

> <FORMULA>
C7H14N2O5

> <MOLECULAR_WEIGHT>
206.198

> <EXACT_MASS>
206.090271559

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.345968262584563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.15

> <JCHEM_LOGP>
-5.058436787824938

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.600159011287726

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4080423564277065

> <JCHEM_PKA_STRONGEST_BASIC>
7.922057349205807

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
45.300900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064084

> <GENERIC_NAME>
Threonylserine

$$$$