51U
  Mrv0541 02241213132D          

 29 31  0  0  0  0            999 V2000
    2.2955   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -1.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -1.1255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8978   -0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    0.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -0.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -1.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -1.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -0.3435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5542    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    0.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976    1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4121    2.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976    3.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    2.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    0.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -1.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -1.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -1.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -0.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 22  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 28  1  6  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 29  1  6  0  0  0
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 19 20  2  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07133

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC(C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/t19-,20+/m1/s1

> <INCHI_KEY>
CHKWABXWPATIIG-UXHICEINSA-N

> <FORMULA>
C22H27N3O2

> <MOLECULAR_WEIGHT>
365.4687

> <EXACT_MASS>
365.210327123

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8341545529703022

> <JCHEM_AVERAGE_POLARIZABILITY>
40.18167988115057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.468389592000001

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.59984031887769

> <JCHEM_PKA_STRONGEST_BASIC>
7.701542957217738

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
106.47550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07133

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide

$$$$