Mrv1909 03242122552D          

 35 37  0  0  0  0            999 V2000
   -0.0741   -4.3391    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -0.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    2.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    3.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    3.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    2.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    3.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    4.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    1.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    1.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -0.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -0.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -1.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -2.2608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -1.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    2.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    0.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -0.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
  6 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  4 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
  3 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 31  1  0  0  0  0
 34 33  2  0  0  0  0
 29 34  1  0  0  0  0
  2 35  1  0  0  0  0
M  ISO  3  22   2  23   2  24   2
M  END
> <DATABASE_ID>
DBSALT003167

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[2H]C([2H])([2H])NC(=O)C1=C(NC2=CC=CC(C3=NN(C)C=N3)=C2OC)C=C(NC(=O)C2CC2)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N8O3.ClH/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18;/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29);1H/i1D3;

> <INCHI_KEY>
LILQGPVDQZORJG-NIIDSAIPSA-N

> <FORMULA>
C20H23ClN8O3

> <MOLECULAR_WEIGHT>
461.93

> <EXACT_MASS>
461.1769946

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00014468064556667044

> <JCHEM_AVERAGE_POLARIZABILITY>
44.17155682259441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-cyclopropaneamido-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-(2H3)methylpyridazine-3-carboxamide hydrochloride

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.104643705333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.026108844047421

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.085154744216512

> <JCHEM_PKA_STRONGEST_BASIC>
2.3782540222591178

> <JCHEM_POLAR_SURFACE_AREA>
135.95

> <JCHEM_REFRACTIVITY>
138.3812

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}-N-(2H3)methylpyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003167

> <NAME>
Deucravacitinib hydrochloride

> <DRUG_DRUGBANK_ID>
DB16650

> <DRUG_NAME>
Deucravacitinib

> <CAS_NUMBER>
1609392-28-0

> <UNII>
95C5558CF4

$$$$