Mrv1572002091602032D          

 24 27  0  0  0  0            999 V2000
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   -1.7101   -0.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -0.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0088    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363   -0.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    1.3885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    1.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    2.6261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    2.6261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    1.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    1.4711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    1.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551    1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    1.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551    0.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564    1.6377    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -2.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064   -2.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11560

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)

> <INCHI_KEY>
FGQFOYHRJSUHMR-UHFFFAOYSA-N

> <FORMULA>
C17H14BrN3O2S

> <MOLECULAR_WEIGHT>
404.28

> <EXACT_MASS>
402.999011

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
36.587960707142116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.089902325

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1345225732015507

> <JCHEM_PKA_STRONGEST_BASIC>
-0.04968458051023705

> <JCHEM_POLAR_SURFACE_AREA>
68.00999999999999

> <JCHEM_REFRACTIVITY>
109.15059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11560

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lesinurad

> <SYNONYMS>
{[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid; Lesinurad

> <PRODUCTS>
Duzallo; Zurampic

$$$$