Mrv1718012051715132D          

 21 24  0  0  0  0            999 V2000
   -1.0405    2.9979    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -0.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -2.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -1.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -0.5588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973   -1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -2.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    0.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    2.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309    1.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  2  0  0  0  0
 15 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>
DB13927

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC1=CC=CC(=C1)C1=NNC(=C1)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19)

> <INCHI_KEY>
RCQIIBJSUWYYFU-UHFFFAOYSA-N

> <FORMULA>
C16H11BrN2O2

> <MOLECULAR_WEIGHT>
343.18

> <EXACT_MASS>
342.000391

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
32.15761049185259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2H-1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.269718074333333

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.506996386856379

> <JCHEM_PKA_STRONGEST_BASIC>
2.507185429827403

> <JCHEM_POLAR_SURFACE_AREA>
47.14

> <JCHEM_REFRACTIVITY>
82.91300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-5-(3-bromophenyl)-2H-pyrazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13927

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Emrusolmin

> <SYNONYMS>
1H-PYRAZOLE, 3-(1,3-BENZODIOXOL-5-YL)-5-(3-BROMOPHENYL)-; 3-(1,3-BENZODIOXOL-5-YL)-5-(3-BROMOPHENYL)-1H-PYRAZOLE

$$$$