656949
  -OEChem-11151914263D

 47 49  0     0  0  0  0  0  0999 V2000
   -8.1025   -0.7181   -0.3193 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -1.6352   -0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353    0.3873    0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -0.3113   -0.0951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    0.1087    0.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    0.3169    0.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -2.6698   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -1.5279    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940   -3.6316   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860   -3.4652    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033   -2.1844   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -1.6860    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.3892    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.7796   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    2.4560   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    2.4692    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -0.5222    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    3.8476   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    3.8609    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    4.5500   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    0.0691    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    1.0318    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -1.1312   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9945    0.7873    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863   -1.3758   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4217   -0.4164   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -4.4457   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -4.0884   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -3.1017   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116   -3.9173    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227   -4.2760    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -2.8143    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040   -3.0259   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -1.6352   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521   -1.5187    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -2.5839    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    1.0631    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    1.9698   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809    1.9616    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    4.3834   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168    4.4084    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    5.6331   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    1.2153    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    1.9726    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -1.9232   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7120    1.5439    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8061   -2.3180   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 17  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 17  1  0  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 43  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 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01807

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$