117604931
  -OEChem-04202011293D

 40 43  0     1  0  0  0  0  0999 V2000
    5.4545    0.2928   -0.3087 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609    3.0278    0.1922 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -2.3074   -1.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -1.2737    0.1297 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.7597    0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144   -2.8133   -0.3029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -1.9901   -0.3269 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    1.6046    0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579    1.9430   -0.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   -2.4666    0.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6240   -0.1181    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    0.3601    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602   -2.0576   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -3.3654    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -0.7588   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -1.3513   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -0.2021   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.3783   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    0.8154   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -0.1283    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1946    1.9067   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0288    0.9631    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    2.4365    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390    1.9806    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    3.8836    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -3.0397   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760   -0.4519    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    0.7109    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    0.8426   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    1.0626    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -2.8570    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -4.2744    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -3.6657    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    0.7680   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -0.9155    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    2.6992   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865    1.0210    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    4.1332    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    4.4466   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    4.2184    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7 15  2  0  0  0  0
  8 18  2  0  0  0  0
  8 23  1  0  0  0  0
  9 23  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
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 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15669

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1N(CCN2C1=NN=C2C1=NC(C)=NS1)C(=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1

> <INCHI_KEY>
PPSNFPASKFYPMN-SECBINFHSA-N

> <FORMULA>
C16H15FN6OS

> <MOLECULAR_WEIGHT>
358.4

> <EXACT_MASS>
358.101208464

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.059230706685518e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
36.15462734165433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(8R)-7-(4-fluorobenzoyl)-8-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.7752325729999998

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.8702922416324136

> <JCHEM_POLAR_SURFACE_AREA>
76.80000000000001

> <JCHEM_REFRACTIVITY>
114.3915

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(argentiooxy)silver

> <JCHEM_VEBER_RULE>
0

$$$$