15737595
  -OEChem-07142018033D

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    5.9501    0.7486   -0.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4029    1.9968    0.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650   -2.5500   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206   -0.3261   -0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -0.7579   -0.6374 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -0.0001   -0.1938 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4748    1.0520   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120    1.7672   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -1.1798   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296    0.6857   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192   -1.4766    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948   -1.2023    2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -0.7009    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -0.2674    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    1.0767    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -1.2239   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    1.4801   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -0.8206   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170    0.5313   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711    2.3063    1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -3.4454   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278    0.4619    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    0.5818   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1687    2.1602   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    2.5700   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880   -1.6750   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4312   -1.6905    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.3560    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 15  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03193

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1[C@H](CNC(=O)C2=C(OC)C=CC(Br)=C2OC)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21BrN2O4/c1-4-19-10(5-8-13(19)20)9-18-16(21)14-12(22-2)7-6-11(17)15(14)23-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,21)/t10-/m0/s1

> <INCHI_KEY>
KKMILKURSZZOAM-JTQLQIEISA-N

> <FORMULA>
C16H21BrN2O4

> <MOLECULAR_WEIGHT>
385.258

> <EXACT_MASS>
384.06847

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.07266601448853323

> <JCHEM_AVERAGE_POLARIZABILITY>
36.13890404547162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-N-{[(2S)-1-ethyl-5-oxopyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.3900891186666666

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.06147864635829

> <JCHEM_PKA_STRONGEST_BASIC>
-1.204490131863805

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
90.18670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-N-{[(2S)-1-ethyl-5-oxopyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$