Mrv0541 02241201222D          

 19 20  0  0  0  0            999 V2000
   12.7467   -8.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7467   -7.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0323   -8.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9460   -9.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -9.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7265   -8.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2786   -8.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4612   -8.5767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8901   -8.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1757   -8.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6046   -8.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1757   -7.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8901   -6.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8901   -6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6046   -7.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3191   -6.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6046   -5.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3191   -6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8901   -9.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011179

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O3/c17-13(11-7-4-8-15-11)16-12(14(18)19)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,15H,4,7-9H2,(H,16,17)(H,18,19)

> <INCHI_KEY>
IWIANZLCJVYEFX-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O3

> <MOLECULAR_WEIGHT>
262.3043

> <EXACT_MASS>
262.131742452

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.49734275082122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phenyl-2-(pyrrolidin-2-ylformamido)propanoic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-1.4495372005460359

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.563718789077754

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7768811908563196

> <JCHEM_PKA_STRONGEST_BASIC>
9.806117414115185

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
69.98070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pro-phe

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011179

> <GENERIC_NAME>
L-prolyl-L-phenylalanine

$$$$