Mrv1909 08261919292D          

 40 40  0  0  0  0            999 V2000
    2.1198    1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -0.3963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -0.3963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053    0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    0.8409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    3.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053    2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    3.3159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504    2.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254    4.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    3.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    4.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    5.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774    4.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    4.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -1.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -2.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -3.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -2.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379   -3.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -2.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -3.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -4.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -4.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -5.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -5.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -4.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0110    0.3012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8160    0.2901    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0571    2.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002884

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.Cl.CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N=C1NC1=CC(=CC=C1)S(=O)(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H36N6O3S.2ClH.H2O/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4;;;/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31);2*1H;1H2

> <INCHI_KEY>
QAFZLTVOFJHYDF-UHFFFAOYSA-N

> <FORMULA>
C27H40Cl2N6O4S

> <MOLECULAR_WEIGHT>
615.62

> <EXACT_MASS>
614.2208804

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.46089926352106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzene-1-sulfonamide hydrate dihydrochloride

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.635707145992342

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.85215190562449

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.211822590510433

> <JCHEM_PKA_STRONGEST_BASIC>
9.001006087174579

> <JCHEM_POLAR_SURFACE_AREA>
108.48

> <JCHEM_REFRACTIVITY>
147.87890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fedratinib hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002884

> <NAME>
Fedratinib hydrochloride

> <DRUG_DRUGBANK_ID>
DB12500

> <DRUG_NAME>
Fedratinib

> <CAS_NUMBER>
1374744-69-0

> <UNII>
UH9J2HBQWJ

$$$$