6488
  -OEChem-12051918523D

 25 24  0     0  0  0  0  0  0999 V2000
    1.1526   -0.6417    2.1719 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -1.3215   -1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -0.7817   -0.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897    0.2082    0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    0.8326    0.7859 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -0.0488    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -0.8560   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    1.4765    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -0.4646   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164   -0.5063   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    2.0920   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    0.0113    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -1.9303   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -0.7238   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    1.9885    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    1.7288    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    0.5145   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -1.1781   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -0.6134    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    1.9204   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    1.6865   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    3.1744   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    0.8730    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    1.4824    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    0.8090    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13817

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(Br)(CC)C(=O)NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)

> <INCHI_KEY>
OPNPQXLQERQBBV-UHFFFAOYSA-N

> <FORMULA>
C7H13BrN2O2

> <MOLECULAR_WEIGHT>
237.097

> <EXACT_MASS>
236.016041

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.678563315638797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-bromo-2-ethylbutanoyl)urea

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.3941884349999998

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.914732677857014

> <JCHEM_PKA_STRONGEST_BASIC>
-7.482204797031208

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
48.7004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$