Mrv1909 08251912382D          

 35 38  0  0  0  0            999 V2000
    1.0973    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -1.9047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730   -1.0765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -1.0765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543    1.8219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    2.1118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    0.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    1.4079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3519    0.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    0.9938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5051    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    0.5383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -0.7039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5051   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051    0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973   -1.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -1.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -2.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089    2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051    2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    2.1946    0.0000 C   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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 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
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 22 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 27 29  2  0  0  0  0
 19 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 19 34  1  0  0  0  0
 15 35  1  6  0  0  0
M  END
> <DATABASE_ID>
DB09291

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t16-,22-,23-/m1/s1

> <INCHI_KEY>
FIVSJYGQAIEMOC-ZGNKEGEESA-N

> <FORMULA>
C25H26F6N2O2

> <MOLECULAR_WEIGHT>
500.485

> <EXACT_MASS>
500.189847063

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.18229293267926

> <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

> <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>
118.27779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rolapitant

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09291

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rolapitant

> <SYNONYMS>
Rolapitant

> <PRODUCTS>
Varubi; Varuby

> <SALTS>
Rolapitant hydrochloride; Rolapitant hydrochloride monohydrate

$$$$