Mrv1652304062012592D          

 19 20  0  0  0  0            999 V2000
 2500.7478 2500.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0338 2500.6332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.3114 2500.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0338 2501.4576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4597 2500.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1144 2499.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8284 2498.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2497.1704 2501.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1704 2500.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8848 2500.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5993 2500.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5993 2501.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7293 2499.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0619 2498.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3168 2498.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1418 2498.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3966 2498.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
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  3 13  1  0  0  0  0
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 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 19  6  1  6  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011177

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O3/c15-11(9-10-5-2-1-3-6-10)13(17)16-8-4-7-12(16)14(18)19/h1-3,5-6,11-12H,4,7-9,15H2,(H,18,19)/t11-,12-/m0/s1

> <INCHI_KEY>
WEQJQNWXCSUVMA-RYUDHWBXSA-N

> <FORMULA>
C14H18N2O3

> <MOLECULAR_WEIGHT>
262.309

> <EXACT_MASS>
262.131742448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.77952155321927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-1.4506579878025392

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7167540222523767

> <JCHEM_PKA_STRONGEST_BASIC>
8.002514644502652

> <JCHEM_POLAR_SURFACE_AREA>
83.63000000000001

> <JCHEM_REFRACTIVITY>
70.1028

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011177

> <GENERIC_NAME>
L-phenylalanyl-L-proline

$$$$