Mrv1652310211600512D          

 31 34  0  0  0  0            999 V2000
    5.4121    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -0.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    0.2750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4562    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    1.8255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5168    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    4.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    4.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    3.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649    3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184    5.4152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    4.1512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -0.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168   -1.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410   -0.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5085   -1.4475    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535   -2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285   -2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736   -1.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
  8 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 27 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12556

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)[C@@]1(CC2=CC=CC(NC3=NC=CS3)=N2)CC[C@@H](CC1)OC1=C(F)C(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-

> <INCHI_KEY>
LCVIRAZGMYMNNT-VVONHTQRSA-N

> <FORMULA>
C22H21ClFN3O3S

> <MOLECULAR_WEIGHT>
461.94

> <EXACT_MASS>
461.0976186

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
45.95533318772516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1r,4r)-4-(3-chloro-2-fluorophenoxy)-1-({6-[(1,3-thiazol-2-yl)amino]pyridin-2-yl}methyl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
5.538618381850586

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.009655522804241

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2924993987140025

> <JCHEM_PKA_STRONGEST_BASIC>
2.791293733324166

> <JCHEM_POLAR_SURFACE_AREA>
84.34

> <JCHEM_REFRACTIVITY>
114.8942

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,4r)-4-(3-chloro-2-fluorophenoxy)-1-{[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl}cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12556

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MK-5108

$$$$