446816
  -OEChem-10051719523D

 40 41  0     0  0  0  0  0  0999 V2000
   -7.4452   -1.1932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -1.0393   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    1.6813   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    1.1507   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    1.0766    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    0.9102    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -1.1093    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -0.1217   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854   -2.0101   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895   -2.0026    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2254   -0.4204   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -0.4706   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639    3.1189    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    0.1844   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488    0.4064   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    1.2937   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519   -0.9639    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156    0.7969   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -1.4606    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8372   -0.5802    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265   -2.7124   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -2.6022   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -1.4100   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -2.5940    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304   -2.7051    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -1.3970    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -1.1564   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553    0.2109   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3587    0.2154    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -1.4500   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    2.0686    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513    3.5884    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    3.4104   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    3.4096    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    1.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506    2.3681   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722   -1.7104    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4491    1.4947   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144   -2.5361    0.0004 H   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
  5 32  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 36  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
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02277

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FWIJKWMXNHRSRO-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$