Mrv1652304032018422D          

 13 13  0  0  0  0            999 V2000
 2499.6746 2500.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9602 2500.8467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.2354 2500.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9602 2501.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3911 2500.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0479 2499.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7644 2499.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0479 2500.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6578 2499.5934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9904 2499.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2453 2498.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0703 2498.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3252 2499.1085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 13  6  1  6  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062223

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1

> <INCHI_KEY>
WPWUFUBLGADILS-WDSKDSINSA-N

> <FORMULA>
C8H14N2O3

> <MOLECULAR_WEIGHT>
186.211

> <EXACT_MASS>
186.100442319

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.66480904082092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-3.107002794240429

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.706322612953283

> <JCHEM_PKA_STRONGEST_BASIC>
8.381476455934987

> <JCHEM_POLAR_SURFACE_AREA>
83.63000000000001

> <JCHEM_REFRACTIVITY>
45.48380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062223

> <GENERIC_NAME>
Alanylproline

$$$$