BJP
  Mrv0541 02241213272D          

 25 26  0  0  0  0            999 V2000
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   -0.1580    0.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0455   -0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705   -0.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3170   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  6  1  6  0  0  0
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M  END
> <DATABASE_ID>
DB07466

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC(=C1)C(O)=O)(NC(=O)CC1=CC=CC=C1)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18BNO5/c20-16(11-12-5-2-1-3-6-12)19-15(18(23)24)10-13-7-4-8-14(9-13)17(21)22/h1-9,15,23-24H,10-11H2,(H,19,20)(H,21,22)/t15-/m0/s1

> <INCHI_KEY>
ZAHVYMBTUDWUAX-HNNXBMFYSA-N

> <FORMULA>
C17H18BNO5

> <MOLECULAR_WEIGHT>
327.14

> <EXACT_MASS>
327.127803157

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0213201327732726

> <JCHEM_AVERAGE_POLARIZABILITY>
33.96144618972388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2R)-2-(dihydroxyboranyl)-2-(2-phenylacetamido)ethyl]benzoic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
2.7295000000000003

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.639439593250488

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.044272513027038

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4193356154878365

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
84.39620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07466

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID

$$$$