86287629
  -OEChem-09062317103D

 45 48  0     1  0  0  0  0  0999 V2000
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    0.4260   -1.5150   -1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143   -0.6624    2.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -3.9783   -0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -3.9229   -2.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    0.2189    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478   -0.0725    0.4364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5860   -1.4811   -0.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2029   -2.1425    0.9185 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5798   -2.0574   -0.5481 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4625   -0.8029    1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    0.0507    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    1.5993    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    0.2973    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -3.4035   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    2.2721    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243    1.6029    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -0.7797    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    2.2207    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    2.9487   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852    1.8317   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477   -0.5511   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469    0.7546   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    2.8461   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    3.5741   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566    3.5228   -1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    0.6565   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219   -1.8112   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -2.9408    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -1.4153   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    0.8753    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -0.8386    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    1.6259    2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9376    2.4503    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027   -1.8027    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    1.6985    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    3.0025   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   -4.8646   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956    2.8483   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6434   -1.3895   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512    0.9326   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    2.8063   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    4.1021   -2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    4.0100   -2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB18013

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)[C@H]1O[C@H]2O[C@@H]1C(=O)N(CC1=CC=CC=C1)[C@@H]2CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO5/c22-18-16-17(19(23)24)26-20(25-16)15(11-13-7-3-1-4-8-13)21(18)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12H2,(H,23,24)/t15-,16+,17-,20+/m0/s1

> <INCHI_KEY>
SEKGLVUAECPQQM-NHAYFPRASA-N

> <FORMULA>
C20H19NO5

> <MOLECULAR_WEIGHT>
353.374

> <EXACT_MASS>
353.126322716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9989623649503796

> <JCHEM_AVERAGE_POLARIZABILITY>
35.693686136735685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

> <JCHEM_LOGP>
2.4474882050544657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.41060683962364

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7897535911085494

> <JCHEM_PKA_STRONGEST_BASIC>
3.007199474509626

> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001

> <JCHEM_REFRACTIVITY>
91.78140000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$