Mrv2304 09062321102D          

 26 29  0  0  1  0            999 V2000
   -0.6456    1.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.4941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1593   -0.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0361    0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    1.0085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6087    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    1.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -0.6617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1231   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -2.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346   -3.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -3.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  6  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 13 18  1  0  0  0  0
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  6 19  1  0  0  0  0
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 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18013

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB18013

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Udonitrectag

> <SYNONYMS>
(1s,4r,5r,7s)-2-oxo-3,4-bis(phenylmethyl)-6,8-dioxa-3-azabicyclo(3.2.1)octane-7-carboxylate; (1s,4r,5r,7s)-3, 4-dibenzyl-2-oxo-6, 8-dioxa-3-azabicyclo (3.2.1) octane-7-carboxylic acid; 3, 4-dibenzyl-2-oxo-6, 8-dioxa-3-azabicyclo (3.2.1) octane-7-carboxylic acid, (1s,4r,5r,7s)-; 6,8-dioxa-3-azabicyclo(3.2.1)octane-7-carboxylic acid, 2-oxo-3,4-bis(phenylmethyl)-, (1s,4r,5r,7s)-; Rec-0559 (nerve growth factor mimetic)

> <SALTS>
Udonitrectag L-lysine

$$$$