QMS
  Mrv0541 02241214062D          

 15 16  0  0  0  0            999 V2000
   -2.0062    1.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.3991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    0.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    0.9866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    0.1616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08451

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)NC1=CC=CC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7,12H,1H3

> <INCHI_KEY>
XYEPUTZVZYUENX-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O2S

> <MOLECULAR_WEIGHT>
222.264

> <EXACT_MASS>
222.046298264

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.36336108876236384

> <JCHEM_AVERAGE_POLARIZABILITY>
22.027127573122588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(quinolin-8-yl)methanesulfonamide

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.5040396536666666

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.245055797595526

> <JCHEM_PKA_STRONGEST_BASIC>
3.6952289799216036

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
56.66250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08451

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(QUINOLIN-8-YL)METHANESULFONAMIDE

$$$$