Mrv1909 11262100002D          

 33 35  0  0  0  0            999 V2000
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   -3.6128   -0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    0.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    0.9433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275   -0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -1.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -0.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   -0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   -1.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -1.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324   -1.9320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -0.8021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -0.8021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823   -0.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -0.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159   -1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155    1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278    1.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0757    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3475    1.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3475    0.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.2145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2  8  1  0  0  0  0
 15 18  1  0  0  0  0
  3  4  2  0  0  0  0
 18 19  1  0  0  0  0
  4  9  1  0  0  0  0
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  1  2  2  0  0  0  0
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  9 10  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  8  1  0  0  0  0
  7 27  1  0  0  0  0
  5  6  2  0  0  0  0
 12 13  2  0  0  0  0
  6  1  1  0  0  0  0
 13 14  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  7  1  0  0  0  0
  2  3  1  0  0  0  0
 29 31  1  1  0  0  0
 14 15  2  0  0  0  0
 29 32  1  6  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003206

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]1(O)CCN(C1)C1=C(C=C(C=N1)C(=O)NC1=CC=C(OC(F)(F)Cl)C=C1)C1=NNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18ClF2N5O3.ClH/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28;/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30);1H/t14-;/m1./s1

> <INCHI_KEY>
HGCOOPLEWPBLOY-PFEQFJNWSA-N

> <FORMULA>
C20H19Cl2F2N5O3

> <MOLECULAR_WEIGHT>
486.3

> <EXACT_MASS>
485.0833012

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9863350867319354

> <JCHEM_AVERAGE_POLARIZABILITY>
43.19726806486282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-(chlorodifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-3-yl)pyridine-3-carboxamide hydrochloride

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.864019950666667

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.767546516437156

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.244222558989952

> <JCHEM_PKA_STRONGEST_BASIC>
3.9796945126676126

> <JCHEM_POLAR_SURFACE_AREA>
103.37000000000002

> <JCHEM_REFRACTIVITY>
104.55749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(chlorodifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-3-yl)pyridine-3-carboxamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003206

> <NAME>
Asciminib hydrochloride

> <DRUG_DRUGBANK_ID>
DB12597

> <DRUG_NAME>
Asciminib

> <CAS_NUMBER>
2119669-71-3

> <UNII>
C5U34S9XFV

$$$$