Mrv1652304062014162D          

 15 15  0  0  0  0            999 V2000
10000.042810000.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.327710000.8257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.605510000.4268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.889510000.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6055 9999.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.327710001.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.760010000.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4132 9999.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1304 9999.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.413210000.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0258 9999.5746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3583 9999.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6133 9998.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4383 9998.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6932 9999.0896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  6  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
  1 11  1  0  0  0  0
 15  8  1  6  0  0  0
  3  5  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0064083

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O4/c1-5(12)7(10)8(13)11-4-2-3-6(11)9(14)15/h5-7,12H,2-4,10H2,1H3,(H,14,15)/t5-,6+,7+/m1/s1

> <INCHI_KEY>
QOLYAJSZHIJCTO-VQVTYTSYSA-N

> <FORMULA>
C9H16N2O4

> <MOLECULAR_WEIGHT>
216.237

> <EXACT_MASS>
216.111007003

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.32306012570097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.64

> <JCHEM_LOGP>
-3.7379822353191408

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.705648566920292

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6113968623837645

> <JCHEM_PKA_STRONGEST_BASIC>
7.915007223758969

> <JCHEM_POLAR_SURFACE_AREA>
103.86

> <JCHEM_REFRACTIVITY>
51.446300000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064083

> <GENERIC_NAME>
Threonylproline

$$$$