3883
  -OEChem-10051719153D

 39 41  0     1  0  0  0  0  0999 V2000
   -1.3874   -1.1002    0.9641 S   0  0  1  0  0  0  0  0  0  0  0  0
    5.0313    2.5202    0.0806 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    1.8860   -0.7246 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371    1.4396    1.3505 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561   -0.1001    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -2.5915    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697   -0.8320    0.9604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    0.7106   -0.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -2.3469   -1.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -0.6308   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -1.1198   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -0.3249    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -0.3583    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.0144    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    0.9403   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -0.8267    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    1.0247    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329   -0.0278    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -2.0877   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    1.9492   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -2.8014   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2241    0.9836   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462    1.9555   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252    0.2256   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470    1.5270    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    0.4523   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -1.0826   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240   -1.6406    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    1.4637    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    1.7175   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.9790    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0566   -0.7832    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742   -2.5153   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    2.7089   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -3.7906   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3097    1.0131   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1111    2.7291   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    0.3266   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   -0.5743   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00448

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)

> <INCHI_KEY>
MJIHNNLFOKEZEW-UHFFFAOYSA-N

> <FORMULA>
C16H14F3N3O2S

> <MOLECULAR_WEIGHT>
369.361

> <EXACT_MASS>
369.075882012

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0030275362056800706

> <JCHEM_AVERAGE_POLARIZABILITY>
34.59069533683166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.0328552366666672

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.304225315170914

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.346710249119909

> <JCHEM_PKA_STRONGEST_BASIC>
4.162938764258435

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
87.608

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$