Mrv1652305271900142D          

 12 12  0  0  0  0            999 V2000
 2499.5974 2500.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8823 2501.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1613 2500.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3123 2501.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1237 2500.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8386 2499.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1237 2500.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5797 2500.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9124 2499.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1673 2498.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9923 2498.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2471 2499.5234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 12  5  1  6  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000721

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1

> <INCHI_KEY>
KZNQNBZMBZJQJO-YFKPBYRVSA-N

> <FORMULA>
C7H12N2O3

> <MOLECULAR_WEIGHT>
172.1818

> <EXACT_MASS>
172.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.750521460427823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-3.676007803741153

> <ALOGPS_LOGS>
0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6122621941395576

> <JCHEM_PKA_STRONGEST_BASIC>
8.132394754718373

> <JCHEM_POLAR_SURFACE_AREA>
83.63

> <JCHEM_REFRACTIVITY>
40.9899

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycylproline

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000721

> <GENERIC_NAME>
Glycylproline

> <SYNONYMS>
1-(Aminoacetyl)proline; 1-glycyl-L-Proline; 1-Glycylproline; GLY-pro; N-Glycyl-l-proline; N-glycylproline

$$$$