13755
  -OEChem-03032022463D

 34 35  0     0  0  0  0  0  0999 V2000
    1.8435   -2.0107   -0.4249 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -2.7217    0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -2.2835   -1.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705    0.8514    0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -2.2622    0.7490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -1.5766   -0.3686 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    3.8170    0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -0.8045   -0.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629   -0.2995   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    0.1610    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    0.6072   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -1.4177    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    2.4346   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    1.5280    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    1.9743   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -0.5140    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282    0.2717    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    0.0946    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619    0.6179   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676    1.5328   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -2.4543    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -0.5259    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    0.2720   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    1.8746    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.6709   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -0.4088    2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    1.0022    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    4.1516    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    4.4748   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769    0.8283   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048   -0.4236   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    1.3796   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647    1.3514    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549    2.5817   -0.7316 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 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  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 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  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 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11462

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O3S/c1-2-19-12-8-7-11(14-15-12)16-20(17,18)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,16)

> <INCHI_KEY>
FFJIWWBSBCOKLS-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O3S

> <MOLECULAR_WEIGHT>
294.33

> <EXACT_MASS>
294.078661501

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5908159453018205

> <JCHEM_AVERAGE_POLARIZABILITY>
28.428699420073464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.822594516333333

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.84047993442262

> <JCHEM_PKA_STRONGEST_BASIC>
2.016038821568398

> <JCHEM_POLAR_SURFACE_AREA>
107.2

> <JCHEM_REFRACTIVITY>
77.13579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$