15565732
  -OEChem-07142018023D

 39 40  0     1  0  0  0  0  0999 V2000
   -5.3536   -0.6374    0.5401 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.8929    0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -1.9846    0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    1.9834   -0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -1.2331   -0.1713 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -0.3296   -0.8091 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -0.6200    0.0697 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5795    0.8654    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    0.9464    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931   -0.4865    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -1.0220   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -0.8285   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -0.0035    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -0.6269    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    1.3679   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482    0.1507    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    2.1455   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637    1.5370    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339   -2.7354   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    3.4040   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -0.9106    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    1.4562    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    1.2642   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    1.5967    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    1.3566    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5184   -0.5593    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4805   -0.8889    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.0965   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -2.1029   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.7786   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    0.5409   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365    3.2259   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549    2.1581    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -2.6399   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258   -2.4154   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -3.7882   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    3.8861    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    3.7288   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618    3.7224   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03192

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(C(=O)NC[C@@H]2CCCN2)C(OC)=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19BrN2O3/c1-19-11-6-5-10(15)13(20-2)12(11)14(18)17-8-9-4-3-7-16-9/h5-6,9,16H,3-4,7-8H2,1-2H3,(H,17,18)/t9-/m0/s1

> <INCHI_KEY>
JWLWCWUTIRTMCX-VIFPVBQESA-N

> <FORMULA>
C14H19BrN2O3

> <MOLECULAR_WEIGHT>
343.221

> <EXACT_MASS>
342.057905

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.016394933278382

> <JCHEM_AVERAGE_POLARIZABILITY>
32.13866523570836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-2,6-dimethoxy-N-{[(2S)-pyrrolidin-2-yl]methyl}benzamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.6021333916666671

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.06342596923082

> <JCHEM_PKA_STRONGEST_BASIC>
10.561184884773045

> <JCHEM_POLAR_SURFACE_AREA>
59.59

> <JCHEM_REFRACTIVITY>
80.51790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$