Mrv1652305181723312D          

 36 38  0  0  0  0            999 V2000
    0.4473   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    0.9705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9968    0.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411    0.5580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6983    0.1040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -1.1339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1426   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -2.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -2.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014   -1.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076   -3.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    2.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    3.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    2.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    0.5462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    1.7954    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    1.3830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -1.9177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -1.9177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -2.3302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -1.2812    0.0000 Cl  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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  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  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  2  0  0  0  0
 13 24  1  1  0  0  0
 11 13  1  0  0  0  0
 25 24  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002389

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C25H26F6N2O2.ClH/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22;/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34);1H/t16-,22-,23-;/m1./s1

> <INCHI_KEY>
VEWAWEMXVUFANV-PVBCUUEWSA-N

> <FORMULA>
C25H27ClF6N2O2

> <MOLECULAR_WEIGHT>
536.94

> <EXACT_MASS>
536.1665248

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.2027705379963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,8S)-8-{[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl}-8-phenyl-1,7-diazaspiro[4.5]decan-2-one hydrochloride

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
5.003099035000001

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.14964572763601

> <JCHEM_PKA_STRONGEST_BASIC>
8.300259143246533

> <JCHEM_POLAR_SURFACE_AREA>
50.36

> <JCHEM_REFRACTIVITY>
118.27780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rolapitant hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002389

> <NAME>
Rolapitant hydrochloride

> <DRUG_DRUGBANK_ID>
DB09291

> <DRUG_NAME>
Rolapitant

> <CAS_NUMBER>
858102-79-1

> <UNII>
J7Z9DBN8J0

$$$$