6634
  -OEChem-10051722133D

 27 28  0     0  0  0  0  0  0999 V2000
    4.2522    2.3349    0.4532 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -2.2090    0.2089 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -3.1578   -0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -2.4704    1.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082   -2.0058   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    3.1465    0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -0.9510    0.5646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495    0.0705    0.8539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -0.6364    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -0.3553   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479    0.3391    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    1.8763    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    0.9010   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    1.5954    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -0.8965   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    0.1377   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    1.1770   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542    1.1039   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -2.1796   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -1.0967   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    0.1434    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    1.1084   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    2.3474    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787    0.1524   -2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    2.0172   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352    3.3515   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    3.8545    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 18  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11461

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NN=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)

> <INCHI_KEY>
XOXHILFPRYWFOD-UHFFFAOYSA-N

> <FORMULA>
C10H9ClN4O2S

> <MOLECULAR_WEIGHT>
284.72

> <EXACT_MASS>
284.0134744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
25.936817053402454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(6-chloropyridazin-3-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.8532221506666664

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.595339651724606

> <JCHEM_PKA_STRONGEST_BASIC>
2.0165685416392174

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
71.4766

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfachloropyridazine

> <JCHEM_VEBER_RULE>
0

$$$$