92287017
  -OEChem-07142018073D

 39 40  0     1  0  0  0  0  0999 V2000
    4.9706    1.9652   -1.2820 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -0.9698    0.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568    0.2956   -0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253   -0.1857    1.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    2.1901   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -2.4896    0.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    0.6334    0.4956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    0.8940    0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.2342    0.1405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9703   -0.0540   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -0.5535   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    1.2927    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1440    0.1763   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    0.1756    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -0.1377    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    0.8927   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -1.4668    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    0.5940   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -1.7654   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846   -0.7352   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    2.8285    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -3.8147    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -0.7939   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    0.8652   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804   -1.6305   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196   -0.3064   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    1.4718    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501    2.2456   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4301    1.1012    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    1.1487   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -1.3399    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124   -2.7716   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507   -0.9857   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    2.4231    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    2.7128    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    3.8951    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -4.4993    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -4.0051    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -4.0409   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03196

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(C(=O)NC[C@]2(O)CCC(=O)N2)C(OC)=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17BrN2O5/c1-21-9-4-3-8(15)12(22-2)11(9)13(19)16-7-14(20)6-5-10(18)17-14/h3-4,20H,5-7H2,1-2H3,(H,16,19)(H,17,18)/t14-/m1/s1

> <INCHI_KEY>
QCIQHIFWWFPRHS-CQSZACIVSA-N

> <FORMULA>
C14H17BrN2O5

> <MOLECULAR_WEIGHT>
373.203

> <EXACT_MASS>
372.032085

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001617918998535127

> <JCHEM_AVERAGE_POLARIZABILITY>
32.91205491598032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-N-{[(2R)-2-hydroxy-5-oxopyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.3912195906666671

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.32840465014407

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.79182898126233

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6397862516227513

> <JCHEM_POLAR_SURFACE_AREA>
96.89000000000001

> <JCHEM_REFRACTIVITY>
82.1191

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$