Mrv2304 09092301312D          

 24 25  0  0  0  0            999 V2000
   -3.9163   -0.0289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    0.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -0.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.8236    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -0.8263    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -1.6513    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7728   -2.0638    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2018   -2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   -0.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_ID>
DBSALT003405

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)N1C(=NC2=C1C=C(Br)C(Br)=C2[N+]([O-])=O)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18Br2N4O2.ClH/c1-8(2)20-11-7-10(16)12(17)14(21(22)23)13(11)19-15(20)9-3-5-18-6-4-9;/h7-9,18H,3-6H2,1-2H3;1H

> <INCHI_KEY>
KQKOTVOYBRIGIT-UHFFFAOYSA-N

> <FORMULA>
C15H19Br2ClN4O2

> <MOLECULAR_WEIGHT>
482.6

> <EXACT_MASS>
479.95633

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.998426059026489

> <JCHEM_AVERAGE_POLARIZABILITY>
38.28184539789757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-dibromo-4-nitro-2-(piperidin-4-yl)-1-(propan-2-yl)-1H-1,3-benzodiazole hydrochloride

> <JCHEM_LOGP>
3.960695102333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.880965557992928

> <JCHEM_POLAR_SURFACE_AREA>
72.99

> <JCHEM_REFRACTIVITY>
95.47099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dibromo-1-isopropyl-4-nitro-2-(piperidin-4-yl)-1,3-benzodiazole hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003405

> <NAME>
SEL-24 hydrochloride

> <DRUG_DRUGBANK_ID>
DB18082

> <DRUG_NAME>
SEL-24

> <UNII>
1Z0H0278DB

$$$$