1AW
  Mrv0541 02241213032D          

 26 28  0  0  0  0            999 V2000
   -1.3134    2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    1.7482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    0.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -2.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -2.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -1.5839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -1.3935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8 10  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 11 19  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 18  2  0  0  0  0
 14 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06883

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)

> <INCHI_KEY>
DHNYNLNKNQJSHF-UHFFFAOYSA-N

> <FORMULA>
C20H23N5O

> <MOLECULAR_WEIGHT>
349.4295

> <EXACT_MASS>
349.190260383

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015874855817649845

> <JCHEM_AVERAGE_POLARIZABILITY>
37.766822794479

> <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-phenylurea

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.395745318333335

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.95068916957893

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.383694373666849

> <JCHEM_PKA_STRONGEST_BASIC>
4.21365027340539

> <JCHEM_POLAR_SURFACE_AREA>
84.97

> <JCHEM_REFRACTIVITY>
106.6621

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06883

> <DRUG_GROUPS>
experimental

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

$$$$