11683556
  -OEChem-10051722483D

 42 44  0     0  0  0  0  0  0999 V2000
    4.6882   -0.7294    2.8816 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230   -2.6662    0.2816 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4182    0.2758    0.0149 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    2.1511   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153    1.6322   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -1.2257   -1.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -0.2034   -0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -1.9762   -0.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543   -0.5388    0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017    0.1698   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733   -0.6724   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.4155   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    1.5523   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    0.3815   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119   -1.0904    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    2.3491   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.7638   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.0847   -2.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281   -1.8899    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    0.4242   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541   -0.3324    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    2.5632    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2029   -1.4205    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    0.9563   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5825   -1.2141    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252    1.1627   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0937    0.0775    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -1.4941    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    3.4267   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    2.4486   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -1.2152    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -1.4777   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045   -0.0257   -2.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -1.6498   -3.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7275   -2.4153    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -1.5072    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447    1.8477   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    2.4801    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    1.9567    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    3.6081    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2586   -2.0588    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6252    2.1676   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 31  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
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 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
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 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 37  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12555

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(NC(=O)NC2=CC=C(F)C=C2F)C=C1C1=C(Br)C=NN1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)

> <INCHI_KEY>
COSPVUFTLGQDQL-UHFFFAOYSA-N

> <FORMULA>
C18H15BrF2N4O2

> <MOLECULAR_WEIGHT>
437.245

> <EXACT_MASS>
436.034645

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.353250815204305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl]-1-(2,4-difluorophenyl)urea

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.010226936666665

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.532430295704398

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.48909793789654

> <JCHEM_PKA_STRONGEST_BASIC>
1.5941969331469756

> <JCHEM_POLAR_SURFACE_AREA>
68.17999999999999

> <JCHEM_REFRACTIVITY>
114.48869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nelotanserin

> <JCHEM_VEBER_RULE>
0

$$$$