Mrv1909 11071900492D          

 31 34  0  0  0  0            999 V2000
   -3.5837    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970   -0.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -2.4793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    0.4168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4352    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    1.2418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4352    1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7132    2.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -0.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    1.6543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    0.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    0.0043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14986

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@]([H])(CC1)C1=C2C=C(F)C=CC2=NC=C1)[C@@H](C)C(=O)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1

> <INCHI_KEY>
KRTIYQIPSAGSBP-ZACQAIPSSA-N

> <FORMULA>
C24H24ClFN2O

> <MOLECULAR_WEIGHT>
410.92

> <EXACT_MASS>
410.1561193

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.3042793022279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-(4-chlorophenyl)-2-[(1s,4S)-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

> <ALOGPS_LOGP>
6.19

> <JCHEM_LOGP>
6.3812704993333345

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.982781550430307

> <JCHEM_PKA_STRONGEST_BASIC>
4.170963618525368

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
114.85889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-(4-chlorophenyl)-2-[(1s,4S)-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14986

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Linrodostat

> <SYNONYMS>
Linrodostat

$$$$