91757
  -OEChem-05201911023D

 41 41  0     0  0  0  0  0  0999 V2000
    3.0047    1.3861   -1.6763 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864    0.6336   -1.8804 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -0.9565    0.0554 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -2.5846    1.2099 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -2.7121   -0.9599 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -2.2807    0.9668 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -3.7804    0.0219 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    1.4661    0.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    0.6810    0.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -2.0707   -0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    2.8824    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    2.1773   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.6837   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    0.1605   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -0.1503   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.7700    1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    2.2992    1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.2167   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -1.5136   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    1.0209   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    0.3807   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -1.8537    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -2.4753   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878    3.0281   -1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953    2.0248   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    2.6401   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    2.4176   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    3.9462    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    3.2562    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    1.7587    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    3.3682    2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    2.7985    2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    2.5785    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715    1.2400    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -2.3954   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    2.9835   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    3.7194   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    3.4057   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    2.8729   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639    2.3313   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2805    1.7377   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
 10 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15230

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSC(=O)C1=C(N=C(C(C(=O)SC)=C1CC(C)C)C(F)(F)F)C(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3

> <INCHI_KEY>
YUBJPYNSGLJZPQ-UHFFFAOYSA-N

> <FORMULA>
C15H16F5NO2S2

> <MOLECULAR_WEIGHT>
401.415

> <EXACT_MASS>
401.054261166

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.646599417711585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(difluoromethyl)-4-(2-methylpropyl)-5-[(methylsulfanyl)carbonyl]-6-(trifluoromethyl)pyridin-3-yl](methylsulfanyl)methanone

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
5.771107087999999

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8818687852714644

> <JCHEM_POLAR_SURFACE_AREA>
47.03

> <JCHEM_REFRACTIVITY>
89.66690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$