Mrv2304 10272320262D          

 34 34  0  0  0  0            999 V2000
   -3.0273    6.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    6.8062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -1.0312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    3.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    5.1562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -5.1562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -6.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  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 31  1  0  0  0  0
 26 31  1  0  0  0  0
 18 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003485

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.Cl.O=C(NCC#N)C1=CC=C(C=C1)C1=NC(NC2=CC=C(C=C2)N2CCOCC2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N6O2.2ClH.H2O/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29;;;/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28);2*1H;1H2

> <INCHI_KEY>
RQKCPSIFARJBOR-UHFFFAOYSA-N

> <FORMULA>
C23H26Cl2N6O3

> <MOLECULAR_WEIGHT>
505.4

> <EXACT_MASS>
504.1443441

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.360637322186389

> <JCHEM_AVERAGE_POLARIZABILITY>
44.20208036121446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(cyanomethyl)-4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide hydrate dihydrochloride

> <JCHEM_LOGP>
2.7013148830000007

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.780543351408264

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.01920217911516

> <JCHEM_PKA_STRONGEST_BASIC>
2.6220273535449463

> <JCHEM_POLAR_SURFACE_AREA>
103.17

> <JCHEM_REFRACTIVITY>
118.46079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
momelotinib hydrate dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003485

> <NAME>
Momelotinib dihydrochloride monohydrate

> <DRUG_DRUGBANK_ID>
DB11763

> <DRUG_NAME>
Momelotinib

> <CAS_NUMBER>
1841094-17-4

> <UNII>
LDX8893L5D

$$$$