Mrv1652310211602042D          

 22 23  0  0  1  0            999 V2000
    0.1067    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    1.1759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6078    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -6.2508    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    1.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.8259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12758

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12758

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Atreleuton

> <SYNONYMS>
Atreleuton

$$$$