Mrv1909 10112218162D          

 27 29  0  0  0  0            999 V2000
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -2.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -4.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -3.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -4.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -5.1900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5569   -5.8031    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9159   -5.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  8 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  CHG  2  25   1  26  -1
M  END
> <DATABASE_ID>
DB17047

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB17047

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PIK-75

> <SYNONYMS>
Benzenesulfonic acid, 2-methyl-5-nitro-, 2-((6-bromoimidazo(1,2-a)pyridin-3-yl)methylene)-1-methylhydrazide

$$$$