1116191
  -OEChem-10051720583D

 43 45  0     1  0  0  0  0  0999 V2000
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    2.3583   -2.1969   -1.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.7673   -0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -0.7816   -0.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456   -0.6397    0.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -0.0956   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    1.4057   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673   -0.3676    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -0.5831    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -1.2387    0.7770 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7269    2.1589   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    0.3890    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582    1.8846    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932   -2.2818   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -1.7682   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.2430    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416    0.0363    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   -0.5157    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    1.2366   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    0.1516    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    1.9039   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5809    1.3613   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -0.4911   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    1.8357    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902    1.5772   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675   -1.4429    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009   -0.0634    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    0.4735    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -1.1199    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697   -1.7127    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    3.2348   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203    1.8597   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467   -0.0123   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6191    2.3848    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    2.3135    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -2.3924   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -3.2539    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4973   -1.4591    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535    1.7190   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038    2.8460   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894    1.8941   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
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  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
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  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
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  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
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 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07192

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CN(C2CCCCC2)C(=O)C1)C(=O)NC1=CC=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/t12-/m0/s1

> <INCHI_KEY>
MVPIURCUINFSAB-LBPRGKRZSA-N

> <FORMULA>
C17H21BrN2O2

> <MOLECULAR_WEIGHT>
365.265

> <EXACT_MASS>
364.078640573

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9446585808270692e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
35.19530475564014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.0250437953333336

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.694701439544763

> <JCHEM_PKA_STRONGEST_BASIC>
-1.124288006080483

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
90.15480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$