SKF
  Mrv0541 02231216572D          

 14 15  0  0  0  0            999 V2000
   -0.3607    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -0.7969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041   -1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -1.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -0.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -0.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03468

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC2=C(CCNC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)

> <INCHI_KEY>
UGLLZXSYRBMNOS-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O2S

> <MOLECULAR_WEIGHT>
212.269

> <EXACT_MASS>
212.061948328

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9557600093773219

> <JCHEM_AVERAGE_POLARIZABILITY>
21.460505259578404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.17751392166666702

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.362448969119278

> <JCHEM_PKA_STRONGEST_BASIC>
8.339071008154065

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
54.77350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03468

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02913

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2,3,4-Tetrahydro-Isoquinoline-7-Sulfonic Acid Amide

$$$$