Mrv0541 02241201222D          

 13 13  0  0  0  0            999 V2000
   16.1718   -8.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1692   -7.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7425   -8.4095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4570   -8.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8814   -8.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8048   -7.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1973   -7.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6333   -8.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9678   -9.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7755   -9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1880   -9.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5890   -7.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1099  -10.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  5  1  0  0  0  0
  8 11  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12  6  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011173

> <DATABASE_NAME>
bmdb

> <SMILES>
NCC(=O)N1CC(O)CC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O4/c8-2-6(11)9-3-4(10)1-5(9)7(12)13/h4-5,10H,1-3,8H2,(H,12,13)

> <INCHI_KEY>
ZJQXGJBINIMBOY-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O4

> <MOLECULAR_WEIGHT>
188.1812

> <EXACT_MASS>
188.079706882

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.531623829165525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.14

> <JCHEM_LOGP>
-4.824028235282131

> <ALOGPS_LOGS>
0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.826431115099673

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.42466450326045

> <JCHEM_PKA_STRONGEST_BASIC>
8.132340416345464

> <JCHEM_POLAR_SURFACE_AREA>
103.86000000000001

> <JCHEM_REFRACTIVITY>
42.3078

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011173

> <GENERIC_NAME>
L-glycyl-L-hydroxyproline

$$$$