Mrv1652301121721432D          

 32 33  0  0  0  0            999 V2000
    3.9456    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601    3.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601    2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    1.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    3.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022    2.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    1.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412    1.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262    0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -0.2654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    0.5192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -0.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880   -2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   -2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -1.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -1.3416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -0.6073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   -2.2483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -3.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -3.8613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -3.4432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -2.7721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6637    0.0000    0.0000 Cl  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 20 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>
DBSALT002155

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.FC(F)(F)C1=CC(=CC(=C1)C1=NN(\C=C/C(=O)NNC2=CC=CC=N2)C=N1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H12F6N6O.ClH/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14;/h1-10H,(H,25,27)(H,28,31);1H/b6-4-;

> <INCHI_KEY>
NPOWEDMICNPYHB-YHSAGPEESA-N

> <FORMULA>
C18H13ClF6N6O

> <MOLECULAR_WEIGHT>
478.78

> <EXACT_MASS>
478.0743557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.32682928622346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyridin-2-yl)prop-2-enehydrazide hydrochloride

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.308581598666667

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.021883520948244

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.438436447536791

> <JCHEM_PKA_STRONGEST_BASIC>
5.591941172074498

> <JCHEM_POLAR_SURFACE_AREA>
84.73

> <JCHEM_REFRACTIVITY>
122.16120000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl}-N'-(pyridin-2-yl)prop-2-enehydrazide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002155

> <NAME>
Verdinexor Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12207

> <DRUG_NAME>
Verdinexor

> <CAS_NUMBER>
1421923-73-0

> <UNII>
3R2O141875

$$$$