10275789
  -OEChem-10112214163D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.3930    3.7179   -0.6757 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -0.8820    1.0621 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -2.1715    1.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -0.1836    2.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2275    0.5433   -1.1103 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3362   -1.4499   -0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -0.9930   -0.4162 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1052   -0.1597   -0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -1.5851   -0.2271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772   -2.1867    0.1692 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.2011   -0.7797 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8570    0.1703    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    1.5462    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105   -0.4191    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    2.3534    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490   -1.0330   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    0.3880   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2598   -0.9113   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165    2.1981    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    1.7743   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -1.5614   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -0.6987   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105   -2.2678    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    1.2176   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4988   -0.2083   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2770    1.8784   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5103    1.1246   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -1.4990    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    3.4351    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    1.8610    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520    3.2817    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    2.0682    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8091    2.4340   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -1.7347   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -0.8576   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -2.5176   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    0.3581   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   -3.2173    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538    1.7152   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4228   -0.7563    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4565    1.6568   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 22  2  0  0  0  0
 10 18  2  0  0  0  0
 10 23  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
 15 29  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 27 41  1  0  0  0  0
M  CHG  2   5  -1  11   1
M  END
> <DATABASE_ID>
DB17047

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(\N=C\C1=CN=C2C=CC(Br)=CN12)S(=O)(=O)C1=CC(=CC=C1C)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/b19-9+

> <INCHI_KEY>
QTHCAAFKVUWAFI-DJKKODMXSA-N

> <FORMULA>
C16H14BrN5O4S

> <MOLECULAR_WEIGHT>
452.28

> <EXACT_MASS>
450.994988

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.019413776175222015

> <JCHEM_AVERAGE_POLARIZABILITY>
40.25564936442191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(E)-{6-bromoimidazo[1,2-a]pyridin-3-yl}methylidene]-N,2-dimethyl-5-nitrobenzene-1-sulfonohydrazide

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.870664220666667

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.296624232784903

> <JCHEM_POLAR_SURFACE_AREA>
110.18

> <JCHEM_REFRACTIVITY>
104.95209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$