Mrv1909 08262104152D          

 49 51  0  0  1  0            999 V2000
   -4.8941    0.1799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    0.5969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1848    1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125    1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125    2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368    3.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452    2.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452    1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    0.6109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    0.2029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0387   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    1.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    0.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    0.6340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8162    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    0.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    0.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9532    0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    1.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715    0.2494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925   -0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -0.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074    0.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    0.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -0.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452   -1.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375    0.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -1.6138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807   -2.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807   -3.0508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -0.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    1.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979    1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979    2.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -0.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 32 38  1  0  0  0  0
 26 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 24 44  2  0  0  0  0
 23 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 10 49  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11938

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1

> <INCHI_KEY>
FWMNVWWHGCHHJJ-SKKKGAJSSA-N

> <FORMULA>
C36H53N7O6

> <MOLECULAR_WEIGHT>
679.863

> <EXACT_MASS>
679.405732455

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9900616027245714

> <JCHEM_AVERAGE_POLARIZABILITY>
74.60154421984961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R)-6-amino-2-[(2R)-2-[(2R)-2-[(2R)-2-amino-3-phenylpropanamido]-3-phenylpropanamido]-4-methylpentanamido]hexanoyl]piperidine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.6914534204581548

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.101804154122377

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9213476387680632

> <JCHEM_PKA_STRONGEST_BASIC>
10.256745146850815

> <JCHEM_POLAR_SURFACE_AREA>
222.97

> <JCHEM_REFRACTIVITY>
185.73510000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difelikefalin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11938

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Difelikefalin

> <SYNONYMS>
Difelikefalin

> <PRODUCTS>
Kapruvia; Korsuva

> <INTERNATIONAL_BRANDS>
Korsuva

> <SALTS>
Difelikefalin acetate

$$$$