9849616
  -OEChem-12011922453D

 54 57  0     0  0  0  0  0  0999 V2000
    6.8841   -2.5349    0.1863 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    1.4357   -2.6309 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    5.2485    0.1401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -2.1890    0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090   -0.1021    0.1126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    0.0833    0.1354 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    0.3943    0.1271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    0.5151    0.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5823    0.7991    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8801    0.2065   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9342    0.3001    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690    0.4336   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4211    0.5238    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -1.6761    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -0.7462    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -1.0321    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -0.8975    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -3.1479    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -1.2840    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    1.5434    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -3.7837   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -1.4963   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -1.4430    1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    2.1095   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    2.1086    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902   -1.8695   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -1.8159    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    3.2578   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    3.2568    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -2.0292    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184    3.8315    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5212    1.8936   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6453    0.5348    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2835    0.6555   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0878   -0.8698   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1460   -0.7694    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3758    0.8157    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -0.0681   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1533    1.5062   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080    1.6010    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985    0.0877    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    1.0307    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -3.4832    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -3.5546    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -3.5289   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -4.8737   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -3.4411   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -1.3860   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386   -1.2806    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    1.6721    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977   -2.0338   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020   -1.9360    2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636    3.7078   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    3.6928    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 24  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  2  0  0  0  0
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 20 25  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  2  0  0  0  0
 23 49  1  0  0  0  0
 24 28  1  0  0  0  0
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 26 30  2  0  0  0  0
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 27 30  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13070

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)

> <INCHI_KEY>
HMXDWDSNPRNUKI-UHFFFAOYSA-N

> <FORMULA>
C23H23BrCl2N4O

> <MOLECULAR_WEIGHT>
522.27

> <EXACT_MASS>
520.04323

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
50.54711083648044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
6.517274049000002

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.774793400062109

> <JCHEM_PKA_STRONGEST_BASIC>
1.5982807877348881

> <JCHEM_POLAR_SURFACE_AREA>
50.160000000000004

> <JCHEM_REFRACTIVITY>
130.2498

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$