Mrv2304 09082321002D          

 32 35  0  0  0  0            999 V2000
    1.8721    4.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    3.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    3.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    2.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    1.7857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -0.9762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -1.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755   -2.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -3.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2311   -4.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -5.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872   -5.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -4.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -4.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -0.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387    0.4758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2712    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    4.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    4.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    5.4982    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  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
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
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  7 27  1  0  0  0  0
  4 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18063

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(CNC2=C(C(N)=O)C(NC3=CC=C(C=C3)N3CCOCC3)=NN2)=CC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N6O3/c1-14-11-16(12-15(2)20(14)30)13-25-22-19(21(24)31)23(28-27-22)26-17-3-5-18(6-4-17)29-7-9-32-10-8-29/h3-6,11-12,30H,7-10,13H2,1-2H3,(H2,24,31)(H3,25,26,27,28)

> <INCHI_KEY>
AWTYZRBONKSIES-UHFFFAOYSA-N

> <FORMULA>
C23H28N6O3

> <MOLECULAR_WEIGHT>
436.516

> <EXACT_MASS>
436.222288786

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.1209143590071715

> <JCHEM_AVERAGE_POLARIZABILITY>
48.622068451058226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(4-hydroxy-3,5-dimethylphenyl)methyl]amino}-3-{[4-(morpholin-4-yl)phenyl]amino}-1H-pyrazole-4-carboxamide

> <JCHEM_LOGP>
5.0118165249999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.579667930136248

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.207374180607204

> <JCHEM_PKA_STRONGEST_BASIC>
4.808498093493761

> <JCHEM_POLAR_SURFACE_AREA>
128.52999999999997

> <JCHEM_REFRACTIVITY>
127.24959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(4-hydroxy-3,5-dimethylphenyl)methyl]amino}-5-{[4-(morpholin-4-yl)phenyl]amino}-2H-pyrazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18063

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MG-S-2525

> <SYNONYMS>
5-(3,5-Dimethyl-4-hydroxybenzylamino)-3-(4-morpholin-4-yl-phenylamino)-1H-pyrazole-4-carboxylic acid amide

$$$$