Mrv1652301121721402D          

 48 50  0  0  1  0            999 V2000
   -2.8745    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    0.2974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4456    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    1.5349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0166    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -0.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -1.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -1.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -0.9401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6979   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -3.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -4.2401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518   -3.4151    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -3.4151    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -0.5276    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682   -1.6546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -0.2256    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    2.3599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    2.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    3.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    4.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    3.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    2.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    4.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    5.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    5.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -1.3526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8059   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1559    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 10 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  4 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002028

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1C1=CC=C(F)C=C1C)N1CCN(CC1)C(C)=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C30H35F7N4O2.CH4O3S/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37;1-5(2,3)4/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3;1H3,(H,2,3,4)/t19-,25+,27-;/m1./s1

> <INCHI_KEY>
YRFKYVWDPCOSTE-REWBLLDVSA-N

> <FORMULA>
C31H39F7N4O5S

> <MOLECULAR_WEIGHT>
712.72

> <EXACT_MASS>
712.252938687

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
57.960424936214174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide; methanesulfonic acid

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.968799063000001

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.312259837084489

> <JCHEM_POLAR_SURFACE_AREA>
47.10000000000001

> <JCHEM_REFRACTIVITY>
149.02100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
casopitant; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002028

> <NAME>
Casopitant mesylate

> <DRUG_DRUGBANK_ID>
DB06634

> <DRUG_NAME>
Casopitant

> <CAS_NUMBER>
414910-30-8

> <UNII>
7VSV9BL497

$$$$