1AU
  Mrv0541 02241213032D          

 30 33  0  0  0  0            999 V2000
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   -2.5874   -1.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019   -3.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4440   -0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -0.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    0.2842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4829    1.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    1.6887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6980    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06882

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=NN(C(NC(=O)NC2=C3C=CC=CC3=CC=C2)=C1)C1=CC=CC(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)

> <INCHI_KEY>
HJWMLCDGRWWLAQ-UHFFFAOYSA-N

> <FORMULA>
C24H25N5O

> <MOLECULAR_WEIGHT>
399.4882

> <EXACT_MASS>
399.205910447

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0016758415187187125

> <JCHEM_AVERAGE_POLARIZABILITY>
43.68166640824013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-1-(naphthalen-1-yl)urea

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
5.385222075000001

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.745124931193875

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.137298717827354

> <JCHEM_PKA_STRONGEST_BASIC>
4.244481539456436

> <JCHEM_POLAR_SURFACE_AREA>
84.97

> <JCHEM_REFRACTIVITY>
123.11229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06882

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea

$$$$