151506
  -OEChem-10051721213D

 25 26  0     0  0  0  0  0  0999 V2000
   -2.8523    0.3143    0.1445 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052    0.8239   -0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635   -0.8729    0.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    0.1779   -0.9629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    1.5104   -0.4441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -0.5223   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    0.1741   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383   -0.5608    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -1.9084   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -1.9549    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -2.6259    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    0.1398    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    1.6389    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    1.5167    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    2.1489   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    1.0276   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -2.4432   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262   -2.5262    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -3.7037    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -0.3840    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    1.3101    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    2.5087    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454    1.8838    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    2.0741    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    3.2239   -0.3351 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  4  1  0  0  0  0
  1 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08451

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$