Mrv1909 11151919262D          

 26 28  0  0  0  0            999 V2000
   -1.4817    0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -0.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    0.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -0.3117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -0.3117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    0.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.3341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679   -2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13 17  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  2  0  0  0  0
 19  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  8  1  0  0  0  0
 22 10  2  0  0  0  0
 23 10  1  0  0  0  0
 24 23  2  0  0  0  0
 25 22  1  0  0  0  0
 26 24  1  0  0  0  0
  3  5  2  0  0  0  0
 26 25  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01807

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)

> <INCHI_KEY>
XIWRCSVXKPGGAJ-UHFFFAOYSA-N

> <FORMULA>
C20H21ClN4O

> <MOLECULAR_WEIGHT>
368.87

> <EXACT_MASS>
368.140389

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.29487169543182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-(4-chlorophenyl)urea

> <JCHEM_LOGP>
5.828715948666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.937704917135065

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.374221111172584

> <JCHEM_PKA_STRONGEST_BASIC>
1.8985129267429561

> <JCHEM_POLAR_SURFACE_AREA>
58.95

> <JCHEM_REFRACTIVITY>
106.76650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01807

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01987

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(3Z)-5-Tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene]-N'-(4-chlorophenyl)urea

$$$$