Mrv0541 02241201222D          

 20 21  0  0  0  0            999 V2000
   15.7177  -10.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8891  -10.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0564  -11.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4820  -10.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4972  -11.5640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6593  -10.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2587   -9.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2374  -10.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4130  -10.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4334   -9.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0118  -10.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1411  -10.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5280  -10.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3329  -10.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9705  -10.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8065   -9.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4431   -8.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1551   -9.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3795  -11.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3770   -7.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12  1  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 12  1  0  0  0  0
 15 18  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011176

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC1=CC=CC=C1)C(=O)N1CC(O)CC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O4/c15-11(6-9-4-2-1-3-5-9)13(18)16-8-10(17)7-12(16)14(19)20/h1-5,10-12,17H,6-8,15H2,(H,19,20)

> <INCHI_KEY>
WJSNJMXOBDSZDL-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O4

> <MOLECULAR_WEIGHT>
278.3037

> <EXACT_MASS>
278.126657074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.736728829626728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-amino-3-phenylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-2.598927908714749

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.826415508167337

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.587015356435035

> <JCHEM_PKA_STRONGEST_BASIC>
8.002459091033767

> <JCHEM_POLAR_SURFACE_AREA>
103.86000000000001

> <JCHEM_REFRACTIVITY>
71.42070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-amino-3-phenylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011176

> <GENERIC_NAME>
L-phenylalanyl-L-hydroxyproline

$$$$