Mrv1909 11111921582D          

 28 30  0  0  0  0            999 V2000
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   -2.2909   -0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -0.7185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4290   -1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -0.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3665   -1.2183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -1.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -2.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404   -0.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    0.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402   -0.9268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -1.3433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6536   -1.3891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2531   -1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154    2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  1  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  2  0  0  0  0
  5  8  1  6  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  1  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 15 14  1  6  0  0  0
 15 18  1  0  0  0  0
 16 12  1  1  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19  3  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 23 10  1  0  0  0  0
 24 13  2  0  0  0  0
 25 13  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 27  1  0  0  0  0
 22 19  1  0  0  0  0
 17 15  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08187

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20+/m1/s1

> <INCHI_KEY>
MDSVGJAUFNXYRR-WTGUMLROSA-N

> <FORMULA>
C22H34N4O2

> <MOLECULAR_WEIGHT>
386.531

> <EXACT_MASS>
386.268176352

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.00168950567304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-{[(1r,4r)-4-aminocyclohexyl]methyl}pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.283758423666666

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.703052352442699

> <JCHEM_PKA_STRONGEST_BASIC>
10.457768392164569

> <JCHEM_POLAR_SURFACE_AREA>
87.46000000000001

> <JCHEM_REFRACTIVITY>
110.6683

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08187

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide

$$$$