Mrv1652304062014122D          

 14 13  0  0  0  0            999 V2000
 2501.4352 2502.0518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.4352 2501.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1584 2500.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8711 2501.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1584 2500.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.4434 2499.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7286 2500.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8711 2499.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7203 2502.4635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.0055 2502.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7203 2503.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1500 2502.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8650 2502.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1500 2503.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064064

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
LDEBVRIURYMKQS-WISUUJSJSA-N

> <FORMULA>
C7H14N2O5

> <MOLECULAR_WEIGHT>
206.198

> <EXACT_MASS>
206.090271559

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.224503458295462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-3.11

> <JCHEM_LOGP>
-5.058898068745587

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.548388619541143

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4040084626010585

> <JCHEM_PKA_STRONGEST_BASIC>
7.849253127601348

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
45.3009

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064064

> <GENERIC_NAME>
Serylthreonine

$$$$