Mrv0541 02231219292D          

 16 16  0  0  1  0            999 V2000
   27.6563  -15.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0070  -13.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5655  -14.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5128  -17.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7983  -16.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9418  -14.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5128  -14.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6093  -13.6194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3544  -12.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5293  -12.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2744  -13.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9418  -14.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2274  -15.3419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.3939  -13.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2274  -16.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5128  -16.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002335

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O5/c10-5(4-7(12)13)8(14)11-3-1-2-6(11)9(15)16/h5-6H,1-4,10H2,(H,12,13)(H,15,16)/t5-,6-/m0/s1

> <INCHI_KEY>
UKGGPJNBONZZCM-WDSKDSINSA-N

> <FORMULA>
C9H14N2O5

> <MOLECULAR_WEIGHT>
230.2179

> <EXACT_MASS>
230.090271568

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.34772753198195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-4.044969406461262

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.820681277258631

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1016266674010042

> <JCHEM_PKA_STRONGEST_BASIC>
8.519373304334216

> <JCHEM_POLAR_SURFACE_AREA>
120.92999999999998

> <JCHEM_REFRACTIVITY>
51.51920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
asp-pro

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002335

> <GENERIC_NAME>
Aspartyl-L-proline

> <SYNONYMS>
1-L-alpha-aspartyl-L-Proline; Asp-pro; Aspartylproline

$$$$