446816
  Mrv0541 02231216052D          

 21 22  0  0  0  0            999 V2000
    1.6991    4.1420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609   -0.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414   -0.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852    0.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908   -1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758   -2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583   -1.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137    1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    3.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02277

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=C(C=C1NC(=O)NC1=CC=C(Cl)C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)

> <INCHI_KEY>
FWIJKWMXNHRSRO-UHFFFAOYSA-N

> <FORMULA>
C15H19ClN4O

> <MOLECULAR_WEIGHT>
306.791

> <EXACT_MASS>
306.124738957

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.696457517708229e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
31.274064839937125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.1707575

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.931942944016583

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.507395994008206

> <JCHEM_PKA_STRONGEST_BASIC>
2.4845720806193268

> <JCHEM_POLAR_SURFACE_AREA>
58.95

> <JCHEM_REFRACTIVITY>
97.3082

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02277

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00726

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea

$$$$