44U
  Mrv0541 02241213112D          

 30 32  0  0  0  0            999 V2000
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   -3.2856    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277    1.3183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3415    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655    2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -0.0791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0559   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    1.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    0.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    0.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156   -0.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513   -0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    0.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    0.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -0.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  1  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 30  1  1  0  0  0
 10 22  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 27  1  0  0  0  0
 15 26  1  0  0  0  0
  4 17  1  6  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19  8  1  0  0  0  0
 21 14  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 13  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 15  2  0  0  0  0
 27 26  2  0  0  0  0
  9 28  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07083

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2/c1-2-15-25-22(27)19-14-9-16-26(19)23(28)21(24)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,2,9,14-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1

> <INCHI_KEY>
HZKKJPDVZGOOPU-PZJWPPBQSA-N

> <FORMULA>
C23H29N3O2

> <MOLECULAR_WEIGHT>
379.4953

> <EXACT_MASS>
379.225977187

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8209808169737818

> <JCHEM_AVERAGE_POLARIZABILITY>
42.205221973362434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-propylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.6086022340000006

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.843712733058155

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.590898240482776

> <JCHEM_PKA_STRONGEST_BASIC>
7.661433437507043

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
110.66090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07083

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide

$$$$