101532549
  -OEChem-07142018053D

 45 46  0     1  0  0  0  0  0999 V2000
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   -0.8070   -1.3934    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -2.0449    0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    2.1860    0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -0.5113   -0.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -0.4059   -0.4462 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.0195   -0.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5785    0.9692   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155    1.4858   -1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -1.0236   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926    0.3221   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -1.7005    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -1.3816    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944   -0.6436    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    0.0539    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460   -0.6809   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    1.4478    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500   -0.0219   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    2.1067   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5872    1.3720   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344   -2.7163   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931    2.5645    1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    1.7959   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.4292   -2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    2.3448   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694    1.7420   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -1.6990    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -1.6327   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -2.4734    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   -2.0968    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    1.1905    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5886   -1.0213    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1309    3.1492    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03195

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C(=O)CC[C@@]1(O)CNC(=O)C1=C(OC)C=CC(Br)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H21BrN2O5/c1-4-19-12(20)7-8-16(19,22)9-18-15(21)13-11(23-2)6-5-10(17)14(13)24-3/h5-6,22H,4,7-9H2,1-3H3,(H,18,21)/t16-/m1/s1

> <INCHI_KEY>
KNTUAXAXCJZADJ-MRXNPFEDSA-N

> <FORMULA>
C16H21BrN2O5

> <MOLECULAR_WEIGHT>
401.257

> <EXACT_MASS>
400.063385

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.71880019086181e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83754443346764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.9717036109999997

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.245434322512928

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.541266198319514

> <JCHEM_PKA_STRONGEST_BASIC>
-1.511828502225867

> <JCHEM_POLAR_SURFACE_AREA>
88.1

> <JCHEM_REFRACTIVITY>
91.76440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$