Mrv1718011161713422D          

 38 39  0  0  0  0            999 V2000
    1.2042    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792    2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -4.0144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931   -2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    4.0144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220    2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -0.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240    0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    0.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  1  0  0  0  0
 25 19  1  0  0  0  0
 26  7  1  0  0  0  0
 26 13  2  0  0  0  0
 27  9  1  4  0  0  0
 27 15  2  0  0  0  0
 28 10  1  4  0  0  0
 28 16  2  0  0  0  0
 29 11  2  0  0  0  0
 29 12  1  0  0  0  0
 30 14  2  0  0  0  0
 30 15  1  0  0  0  0
 31 14  1  0  0  0  0
 31 16  1  0  0  0  0
 32 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 38 34  1  0  0  0  0
 38 35  1  0  0  0  0
 38 36  2  0  0  0  0
 38 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002582

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CC(C)(O)CN=C1NC(NC(=N1)C1=NC(=CC=C1)C(F)(F)F)=NC1=CC(=NC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F6N7O.CH4O3S/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25;1-5(2,3)4/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32);1H3,(H,2,3,4)

> <INCHI_KEY>
ORZHZQZYWXEDDL-UHFFFAOYSA-N

> <FORMULA>
C20H21F6N7O4S

> <MOLECULAR_WEIGHT>
569.48

> <EXACT_MASS>
569.127992336

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.219611964940995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-1-({4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]imino}-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene}amino)propan-2-ol; methanesulfonic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.0489871041263927

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.578769675037943

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6772022651574874

> <JCHEM_PKA_STRONGEST_BASIC>
15.703348559202997

> <JCHEM_POLAR_SURFACE_AREA>
107.15

> <JCHEM_REFRACTIVITY>
106.34500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-({4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]imino}-1,5-dihydro-1,3,5-triazin-2-ylidene}amino)propan-2-ol; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002582

> <NAME>
Enasidenib mesylate

> <DRUG_DRUGBANK_ID>
DB13874

> <DRUG_NAME>
Enasidenib

> <CAS_NUMBER>
1650550-25-6

> <UNII>
UF6PC17XAV

$$$$