AM4
  Mrv0541 02241213232D          

 13 13  0  0  0  0            999 V2000
    0.4218    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -2.2530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -2.2530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    1.4595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    2.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    1.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177    1.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07368

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)

> <INCHI_KEY>
ANPBNAUKOUYEGJ-UHFFFAOYSA-N

> <FORMULA>
C8H10N2O2S

> <MOLECULAR_WEIGHT>
198.242

> <EXACT_MASS>
198.046298264

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9995950873750025

> <JCHEM_AVERAGE_POLARIZABILITY>
19.449467503900486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methanesulfonylbenzene-1-carboximidamide

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.2659771673333331

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.189189797856947

> <JCHEM_PKA_STRONGEST_BASIC>
10.392462791275365

> <JCHEM_POLAR_SURFACE_AREA>
84.00999999999999

> <JCHEM_REFRACTIVITY>
61.73410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07368

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE

$$$$