Mrv1909 11111904512D          

 37 40  0  0  0  0            999 V2000
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   -4.1706   -0.9176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -2.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -0.9092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    1.5734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221    1.5651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    0.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -0.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096    1.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171    1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3019    2.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    0.3260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -1.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875   -0.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8974    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  5  1  0  0  0  0
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  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
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 23 27  1  0  0  0  0
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 29 28  1  0  0  0  0
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 31  7  1  0  0  0  0
  3 31  2  0  0  0  0
  2 32  2  0  0  0  0
 33  2  1  0  0  0  0
 34 33  1  0  0  0  0
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 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12500

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)

> <INCHI_KEY>
JOOXLOJCABQBSG-UHFFFAOYSA-N

> <FORMULA>
C27H36N6O3S

> <MOLECULAR_WEIGHT>
524.678

> <EXACT_MASS>
524.256959738

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.16464702166346

> <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

> <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>
108.47999999999999

> <JCHEM_REFRACTIVITY>
147.87890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ronopterin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12500

> <SECONDARY_ACCESSION_NUMBERS>
DB06165

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fedratinib

> <SYNONYMS>
Fedratinib

> <PRODUCTS>
Inrebic

> <SALTS>
Fedratinib hydrochloride

$$$$