Mrv1652306231722442D          

 38 41  0  0  0  0            999 V2000
    6.3235   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910   -3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360   -4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2210   -4.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -4.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -3.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -3.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   -4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -5.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767   -6.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -6.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -5.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -4.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7756   -3.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9471   -2.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7317   -2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9033   -1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879   -1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3010   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1295   -2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448   -2.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0856   -1.3524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3405   -2.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8307   -0.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8702   -1.0974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4833   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2679   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8810   -1.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7095   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9249   -3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3118   -2.4564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3226   -3.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1072   -3.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887   -3.7311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018   -4.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407   -3.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8367   -4.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  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  2  0  0  0  0
  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13556

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(NS(=O)(=O)C2=CC=C(NC(C3=C(C)N(C)N(C3=O)C3=CC=CC=C3)S(O)(=O)=O)C=C2)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N6O7S2/c1-15-21(23(30)29(28(15)2)17-7-5-4-6-8-17)22(38(33,34)35)24-16-9-11-18(12-10-16)37(31,32)27-19-13-14-20(36-3)26-25-19/h4-14,22,24H,1-3H3,(H,25,27)(H,33,34,35)

> <INCHI_KEY>
BGLHAKAJGYLSOX-UHFFFAOYSA-N

> <FORMULA>
C23H24N6O7S2

> <MOLECULAR_WEIGHT>
560.6

> <EXACT_MASS>
560.114789485

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
54.33737861158776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)({4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl}amino)methanesulfonic acid

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
-0.1602274441107182

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.796371319681905

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5986787140509362

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5967076459666657

> <JCHEM_POLAR_SURFACE_AREA>
171.13

> <JCHEM_REFRACTIVITY>
141.93280000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfamazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13556

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulfamazone

> <SYNONYMS>
Sulfamazone

$$$$