Mrv1572010291517272D          

 37 38  0  0  0  0            999 V2000
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   -1.2008    0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969   -1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969   -1.9048    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -1.0766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898   -1.0766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    1.8220    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    2.1118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664    0.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    1.4079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6501    0.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    0.9938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8033    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    0.5383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580   -0.7039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8033   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8033    0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955   -1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7619   -1.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -2.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2526    1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2526    2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5072    2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8033    2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -0.2484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2526   -0.2898    0.0000 O   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
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 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 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>
DBSALT001286

> <DATABASE_NAME>
drugbank

> <SMILES>
O.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.H2O/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;1H2/t16-,22-,23-;;/m1../s1

> <INCHI_KEY>
GZQWMYVDLCUBQX-WVZIYJGPSA-N

> <FORMULA>
C25H29ClF6N2O3

> <MOLECULAR_WEIGHT>
554.96

> <EXACT_MASS>
554.1770895

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.20267590809522

> <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 hydrate 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>
118.27779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rolapitant hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001286

> <NAME>
Rolapitant hydrochloride monohydrate

> <DRUG_DRUGBANK_ID>
DB09291

> <DRUG_NAME>
Rolapitant

> <CAS_NUMBER>
914462-92-3

> <UNII>
57O5S1QSAQ

$$$$