L10
  Mrv0541 02231215442D          

 26 28  0  0  0  0            999 V2000
    2.7067    3.7595    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    2.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    0.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    0.8720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -0.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -1.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -1.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -2.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    0.6240    0.0000 C   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
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01807

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=C\C(=N/C(=O)NC2=CC=C(Cl)C=C2)N(N1)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/h4-13,24H,1-3H3,(H,22,26)/b23-18+

> <INCHI_KEY>
InChIKey=PEGHHVFLTANTIZ-PTGBLXJZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.73225814643467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
368.140389021

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21ClN4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3E)-5-tert-butyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-ylidene]-1-(4-chlorophenyl)urea

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.726161949134463

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
368.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.657059374926805

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1459779556359235

> <JCHEM_PKA_STRONGEST_BASIC>
7.783991942254676

> <JCHEM_POLAR_SURFACE_AREA>
56.730000000000004

> <JCHEM_REFRACTIVITY>
127.50320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3E)-5-tert-butyl-2-phenyl-1H-pyrazol-3-ylidene]-1-(4-chlorophenyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01807

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(3z)-5-Tert-Butyl-2-Phenyl-1,2-Dihydro-3h-Pyrazol-3-Ylidene]-N'-(4-Chlorophenyl)Urea

$$$$