MIN
  Mrv0541 02241213552D          

 32 34  0  0  0  0            999 V2000
   -3.0122    3.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    2.9988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5833    3.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    2.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    2.1738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5833    1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    0.9363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    0.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -0.3012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5362   -0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -0.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    0.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -0.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -1.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0248   -1.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379   -2.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -2.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    3.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    2.4658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -0.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -0.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  6  0  0  0
  5 30  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 32  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08187

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC1=CC=CC=C1)(NC)C(=O)N1CCC[C@@]1([H])C(=O)NC[C@]1([H])CC[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>
InChIKey=MDSVGJAUFNXYRR-WCIQWLHISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.87210498010363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
386.268176352

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H34N4O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.283758423666666

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
386.531

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.7030523524427

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08187

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE

$$$$