Mrv1652310211600232D          

 31 34  0  0  1  0            999 V2000
    5.6091    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8946    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7756   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5602   -1.2742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0305   -2.3137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207   -0.7445    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12436

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1CN[C@H]1CCCN[C@H]1C1=CC=CC=C1)N1N=NN=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1

> <INCHI_KEY>
XILNRORTJVDYRH-HKUYNNGSSA-N

> <FORMULA>
C21H23F3N6O

> <MOLECULAR_WEIGHT>
432.451

> <EXACT_MASS>
432.188543874

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.256838642938675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-N-({2-methoxy-5-[5-(trifluoromethyl)-1H-1,2,3,4-tetrazol-1-yl]phenyl}methyl)-2-phenylpiperidin-3-amine

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.5521423960000003

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.829146413019272

> <JCHEM_POLAR_SURFACE_AREA>
76.89

> <JCHEM_REFRACTIVITY>
112.37340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-N-({2-methoxy-5-[5-(trifluoromethyl)-1,2,3,4-tetrazol-1-yl]phenyl}methyl)-2-phenylpiperidin-3-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12436

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vofopitant

> <SYNONYMS>
Vofopitant

$$$$