3435050
  -OEChem-07142018083D

 24 24  0     0  0  0  0  0  0999 V2000
    3.6998    0.7579   -0.0448 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -1.5306   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    1.1885   -0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -1.9486    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -1.8881   -1.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -0.1924   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -0.2962   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    1.0637   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    0.8559   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    2.2158   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007    2.1119   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -1.3952   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -2.1521    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103    1.2094    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    3.1977   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    3.0207   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -2.6245    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -1.4385    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -2.9293    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514    0.3385    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    1.1923    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684    2.1281    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -1.4421   -2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -2.7176   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03197

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(C(N)=O)C(OC)=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10BrNO3/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H2,11,12)

> <INCHI_KEY>
DPDQIKPORRDZJR-UHFFFAOYSA-N

> <FORMULA>
C9H10BrNO3

> <MOLECULAR_WEIGHT>
260.087

> <EXACT_MASS>
258.984406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4030025682594743e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
21.325348679557038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-2,6-dimethoxybenzamide

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.2772962043333331

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.61868161548244

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5058547496699133

> <JCHEM_POLAR_SURFACE_AREA>
61.55

> <JCHEM_REFRACTIVITY>
55.68560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-2,6-dimethoxy-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$