199994
  -OEChem-10051721013D

 23 23  0     0  0  0  0  0  0999 V2000
    2.8319    0.0074    0.1105 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.2693    0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -1.2495    0.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    1.1722   -0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -1.1634   -0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    0.0007    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.2060    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936   -1.2098    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.0098    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    1.2008    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -1.2152    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    0.0066   -1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567   -0.0152   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    2.1602    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -2.1598    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    2.1652    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -2.1755    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.9014   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046    0.0152   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -0.8963   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002    1.1478   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    2.0932   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -0.9612   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07368

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$