53465279
  -OEChem-10051722163D

 38 41  0     0  0  0  0  0  0999 V2000
    0.2119    4.1375    0.8089 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -0.8252    0.1713 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221   -2.5454   -0.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -3.3210    0.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    1.4356    0.4891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    1.8090    0.3320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    3.0212    0.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -1.2033    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -2.5197    1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069   -2.4663    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.5030    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663   -0.1133   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -0.2468    1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    0.5455   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.7952    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    0.4010    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -0.3630   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    0.9352   -1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    0.0312   -2.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.6791   -3.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    0.8713    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    2.7765    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -0.9449    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5877   -2.3861   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -0.5534    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -2.9753    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961   -2.7197    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222   -2.6328   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -2.9182   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -0.5408    2.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    0.5928    2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112   -0.8224   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    1.4445   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739   -0.1585   -3.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    0.9878   -3.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.3880   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -0.5332    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9714   -3.4902   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 38  1  0  0  0  0
  4 24  2  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11560

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$