2447
  -OEChem-01272016163D

 22 21  0     1  0  0  0  0  0999 V2000
    1.6012   -2.2786    0.4103 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -0.5605   -1.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -0.0357   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    0.0578    0.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    0.5343    1.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.4586   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -0.3608    0.4422 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6127    0.3786    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    1.9369   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -0.2966   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.1660    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.0862   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -0.0992    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.6984    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -0.6355    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    1.0251    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    2.3608    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    2.5275   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    2.0643   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078    0.2539    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    0.6966    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    0.6542    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  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
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13370

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)

> <INCHI_KEY>
CMCCHHWTTBEZNM-UHFFFAOYSA-N

> <FORMULA>
C6H11BrN2O2

> <MOLECULAR_WEIGHT>
223.07

> <EXACT_MASS>
222.000391

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00011339836331391254

> <JCHEM_AVERAGE_POLARIZABILITY>
17.904026362867068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-bromo-3-methylbutanoyl)urea

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.8038729803333335

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.94534396270792

> <JCHEM_PKA_STRONGEST_BASIC>
-7.745057909329354

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
43.9347

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

$$$$