Mrv1909 08272021062D          

 51 54  0  0  0  0            999 V2000
    0.6412   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -0.4206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -0.0081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3556    0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4991    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    1.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280    3.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9280    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426    2.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426    3.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280    1.2293    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    3.7043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -1.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -0.4206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9703   -0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223   -0.6982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1098   -1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    0.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428   -0.6119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277   -1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135   -2.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987   -2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -1.7931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -1.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -2.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   -2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494   -3.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -3.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -2.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -1.4531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -0.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -2.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -1.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873   -1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  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 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 14 18  1  0  0  0  0
 13 14  1  0  0  0  0
  8 13  1  0  0  0  0
 25 26  1  0  0  0  0
 26 24  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 24 30  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 35  1  0  0  0  0
 31 32  1  0  0  0  0
 28 31  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 39 44  2  0  0  0  0
 45 46  3  0  0  0  0
 41 45  1  0  0  0  0
 36 39  1  0  0  0  0
 25 36  1  0  0  0  0
  2 24  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003021

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.OC(=O)[C@H](CC1=CC=C(NC(=O)C2=C(Cl)C=NC=C2Cl)C=C1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)C1=CC=CC(=C1)C#N)NC1CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C31H30Cl2N6O6S.CH4O3S/c32-24-15-35-16-25(33)28(24)30(41)37-21-9-7-18(8-10-21)12-26(31(42)43)38-29(40)27-13-22(36-20-4-2-5-20)17-39(27)46(44,45)23-6-1-3-19(11-23)14-34;1-5(2,3)4/h1,3,6-11,15-16,20,22,26-27,36H,2,4-5,12-13,17H2,(H,37,41)(H,38,40)(H,42,43);1H3,(H,2,3,4)/t22-,26+,27+;/m1./s1

> <INCHI_KEY>
KHZPBUGRFNTMOR-YHEIIOCHSA-N

> <FORMULA>
C32H34Cl2N6O9S2

> <MOLECULAR_WEIGHT>
781.68

> <EXACT_MASS>
780.1205744

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.010642178566360072

> <JCHEM_AVERAGE_POLARIZABILITY>
67.71983832505545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S,4R)-1-(3-cyanobenzenesulfonyl)-4-(cyclobutylamino)pyrrolidin-2-yl]formamido}-3-[4-(3,5-dichloropyridine-4-amido)phenyl]propanoic acid; methanesulfonic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
0.7966678431399512

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.377927534326298

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7318106479994158

> <JCHEM_PKA_STRONGEST_BASIC>
8.965341542252698

> <JCHEM_POLAR_SURFACE_AREA>
181.58999999999997

> <JCHEM_REFRACTIVITY>
171.5665999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003021

> <NAME>
MK-0668 mesylate

> <DRUG_DRUGBANK_ID>
DB15791

> <DRUG_NAME>
MK-0668

> <CAS_NUMBER>
865111-04-2

> <UNII>
26L31S18ZX

$$$$