15737598
  -OEChem-07142018053D

 38 39  0     1  0  0  0  0  0999 V2000
   -3.3922   -3.4803    0.2530 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -1.9761   -0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    0.9947   -1.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -1.9992   -0.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    2.4770   -0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772   -0.5079    0.7469 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    0.9435    0.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    0.9174    0.8960 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4198    1.4429    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    0.4288   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    1.4607   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135   -0.8537    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    0.7486   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    0.2296   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062   -1.1359   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    1.1299    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409   -1.6196    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    0.6463    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -0.7284    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -2.4278    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    3.3094    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135    1.1239    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    1.4273    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    2.4658    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0967    0.3345   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    0.6760   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    1.2227   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    2.5514   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -1.1896    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    0.7825    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453    1.2756    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143   -1.0882    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   -3.3879    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -1.7039    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -2.5714   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329    3.1913   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304    4.3468    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196    3.1616    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03194

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H17BrN2O4/c1-20-10-5-4-9(15)13(21-2)12(10)14(19)16-7-8-3-6-11(18)17-8/h4-5,8H,3,6-7H2,1-2H3,(H,16,19)(H,17,18)/t8-/m0/s1

> <INCHI_KEY>
OLCXVQOULIYKQR-QMMMGPOBSA-N

> <FORMULA>
C14H17BrN2O4

> <MOLECULAR_WEIGHT>
357.204

> <EXACT_MASS>
356.03717

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6092389003598394e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
32.13703869207765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-2,6-dimethoxy-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}benzamide

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.8096050983333338

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.621105848566593

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.89778352400583

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3836473665677425

> <JCHEM_POLAR_SURFACE_AREA>
76.66

> <JCHEM_REFRACTIVITY>
80.5414

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$