FXN
  Mrv0541 02231216542D          

 16 17  0  0  0  0            999 V2000
   -3.4855   -0.6554    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -0.4839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    0.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    1.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    0.3366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550    0.7491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03384

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC2=C(NC(=C2)C(=O)NCCS)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11FN2OS/c12-8-1-2-9-7(5-8)6-10(14-9)11(15)13-3-4-16/h1-2,5-6,14,16H,3-4H2,(H,13,15)

> <INCHI_KEY>
JFUIHGAGFMFNRD-UHFFFAOYSA-N

> <FORMULA>
C11H11FN2OS

> <MOLECULAR_WEIGHT>
238.281

> <EXACT_MASS>
238.057611879

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0008479471335253135

> <JCHEM_AVERAGE_POLARIZABILITY>
24.358223614547228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-N-(2-sulfanylethyl)-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.6143871529999998

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.284697934504965

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.071296269842716

> <JCHEM_PKA_STRONGEST_BASIC>
-1.310334607771356

> <JCHEM_POLAR_SURFACE_AREA>
44.89

> <JCHEM_REFRACTIVITY>
63.6884

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03384

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01514

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fica

$$$$