3086671
  -OEChem-10051722523D

 37 38  0     1  0  0  0  0  0999 V2000
   -0.4177   -0.6294    1.1705 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916    2.5099   -1.1977 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936    1.5274   -1.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619    0.7771    1.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    0.8112   -0.3400 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357    2.7813    0.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -1.3156    1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502   -0.2807    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -1.5641    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -2.4867   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -0.6116   -0.4256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8357   -0.6981   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277    1.0464    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -1.4601    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -2.4257   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324    0.2513   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244    1.9959    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -1.1512   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    1.5984   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -0.9160   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683   -1.1649   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    1.4052    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406   -1.0165    2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -2.2587    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -3.1745   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -1.1060    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233   -1.7444   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299    1.3651    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -3.0638   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3348   -0.0577   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428    3.0447    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -2.2410   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377   -0.7345   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1414   -0.9098   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    1.8174   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    3.3198    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420    3.2952   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 35  1  0  0  0  0
  4 22  2  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  3  0  0  0  0
M  END
> <DATABASE_ID>
DB12758

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](C#CC1=CC=C(CC2=CC=C(F)C=C2)S1)N(O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m1/s1

> <INCHI_KEY>
MMSNEKOTSJRTRI-LLVKDONJSA-N

> <FORMULA>
C16H15FN2O2S

> <MOLECULAR_WEIGHT>
318.37

> <EXACT_MASS>
318.083827068

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.27169724218085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R)-4-{5-[(4-fluorophenyl)methyl]thiophen-2-yl}but-3-yn-2-yl]-1-hydroxyurea

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.7513693696666666

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.462770840447535

> <JCHEM_PKA_STRONGEST_BASIC>
-5.658183863872083

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
81.2488

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R)-4-{5-[(4-fluorophenyl)methyl]thiophen-2-yl}but-3-yn-2-yl]-1-hydroxyurea

> <JCHEM_VEBER_RULE>
0

$$$$