297
  Mrv1533005041517072D          

 40 43  0  0  0  0            999 V2000
   -3.0788    0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    0.9611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -2.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -3.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -4.6736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -4.3716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -3.5466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -2.5302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.3552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.7052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    2.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    3.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    3.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    2.6111    0.0000 C   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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 10 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
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01379

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H30F6N4O/c1-18-7-5-6-8-22(18)23-16-25(39-11-9-36-10-12-39)37-17-24(23)38(4)26(40)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17,36H,9-12H2,1-4H3

> <INCHI_KEY>
SRVSDBHUBFLSFE-UHFFFAOYSA-N

> <FORMULA>
C29H30F6N4O

> <MOLECULAR_WEIGHT>
564.576

> <EXACT_MASS>
564.23238058

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.702012868451284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(piperazin-1-yl)pyridin-3-yl]propanamide

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
6.873606970000003

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.785412613791104

> <JCHEM_POLAR_SURFACE_AREA>
48.470000000000006

> <JCHEM_REFRACTIVITY>
143.2997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(piperazin-1-yl)pyridin-3-yl]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01379

> <NAME>
Desmethyl Netupitant

> <UNII>
B4FE9RD2SF

$$$$