9047
  -OEChem-10051719203D

 31 32  0     0  0  0  0  0  0999 V2000
    0.2332   -2.2967    0.2862 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -3.0929    1.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -2.9420   -0.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073    1.1296    1.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -1.5460    0.9129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183   -0.8144   -1.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203    2.3297   -0.7555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    1.8245   -0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -0.9386   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530   -0.4896    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -0.3018   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -0.4738    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    1.2329   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    0.5963    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    0.7839   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714    0.8142    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    0.1961   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    1.4921   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    2.4964    2.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -1.3814    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -0.9645    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.6334   -2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.9382    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    1.2718   -2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    2.6576   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006    2.7927   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089   -0.0702   -2.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123    2.3036   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    2.8349    2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    3.1298    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    2.5817    3.2056 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  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00664

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=NC=CN=C1NS(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)

> <INCHI_KEY>
KXRZBTAEDBELFD-UHFFFAOYSA-N

> <FORMULA>
C11H12N4O3S

> <MOLECULAR_WEIGHT>
280.303

> <EXACT_MASS>
280.06301096

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9241514115364741

> <JCHEM_AVERAGE_POLARIZABILITY>
27.1212747710556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(3-methoxypyrazin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.2278840863333335

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.914239751815079

> <JCHEM_PKA_STRONGEST_BASIC>
1.9754890242401557

> <JCHEM_POLAR_SURFACE_AREA>
107.2

> <JCHEM_REFRACTIVITY>
70.36700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$