44608289
  -OEChem-12051715133D

 32 35  0     0  0  0  0  0  0999 V2000
   -5.7984   -2.8001    0.0660 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2269    1.2303   -0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898   -1.1016   -0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    1.5717    0.6612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    1.7632    0.6531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -0.0632    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    0.3489    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    0.4504   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    0.8922   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506   -0.8811   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    0.6132    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.3053   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -1.4236    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -1.8445    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    0.4122   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755    0.2404   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934   -0.8697    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838    1.5000   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647   -1.0637   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3551    1.3060   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956    0.0241   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    1.9486   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -1.3000   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -2.1738    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -2.8923    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    2.3230    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9752    0.4889    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8121    0.2757   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -1.7259    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    2.5097   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019    2.1525   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9662   -0.1097   -0.4739 H   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
  4 26  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
  9 22  1  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
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13927

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$