76286825
  -OEChem-09082321303D

 41 43  0     0  0  0  0  0  0999 V2000
    4.7324   -2.2656    0.1091 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    1.1418    0.1685 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    3.1148   -1.0372 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1270    3.0855    1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022   -1.2301   -0.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656    1.2997    0.3503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.9878   -0.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    2.4927    0.0506 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6917    0.0247   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -0.0240    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844    1.2630   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -0.0419   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    0.0896    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    1.3258   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -2.5495   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -0.9481   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    0.4424   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -3.3501    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -3.3168   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682   -1.7652   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    1.0726    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -1.1213    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    0.2722    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -0.8229   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    0.7907    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858   -0.9591    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    1.2441   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892    2.1778   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2823   -0.7948    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    0.1160    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    2.2485   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1221    0.4954   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -2.4623   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261    2.1147    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731   -3.6339    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -4.2778    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -2.7805    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -3.5939   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -2.7256   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -4.2463   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032   -2.8454   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  2  0  0  0  0
  7 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <DATABASE_ID>
DB18082

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N1C(=NC2=C(C(Br)=C(Br)C=C12)[N+]([O-])=O)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18Br2N4O2/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

> <INCHI_KEY>
UOUBCIJIWDLRGM-UHFFFAOYSA-N

> <FORMULA>
C15H18Br2N4O2

> <MOLECULAR_WEIGHT>
446.143

> <EXACT_MASS>
443.979652

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.998426059026489

> <JCHEM_AVERAGE_POLARIZABILITY>
38.27312002922237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
95.47099999999996

> <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

> <JCHEM_VEBER_RULE>
0

$$$$