Mrv1652304062014122D          

 14 14  0  0  0  0            999 V2000
 2500.0338 2500.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3189 2500.8449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.5978 2500.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8829 2500.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3189 2501.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7487 2500.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4021 2499.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1170 2499.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4021 2500.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0162 2499.5959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3488 2499.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6037 2498.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4287 2498.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6836 2499.1109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 14  7  1  6  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064062

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O4/c9-5(4-11)7(12)10-3-1-2-6(10)8(13)14/h5-6,11H,1-4,9H2,(H,13,14)/t5-,6-/m0/s1

> <INCHI_KEY>
WBAXJMCUFIXCNI-WDSKDSINSA-N

> <FORMULA>
C8H14N2O4

> <MOLECULAR_WEIGHT>
202.21

> <EXACT_MASS>
202.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.626530111066835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-4.155309731937008

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.917705206416738

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5254771335151474

> <JCHEM_PKA_STRONGEST_BASIC>
7.842197461334492

> <JCHEM_POLAR_SURFACE_AREA>
103.86

> <JCHEM_REFRACTIVITY>
47.02750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064062

> <GENERIC_NAME>
Serylproline

$$$$