PPB
  Mrv0541 02241214052D          

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   -3.3341    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9052   -0.2513    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    0.5737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1907   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9919    0.6507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4762   -0.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5439    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -0.4112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5173   -0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 15  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08420

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)N[C@@]([H])(CC1=CC(=CC=C1)C#N)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H27BN4O4/c25-15-18-9-4-8-17(12-18)14-21(24(31)32)27-22(29)20-10-5-11-28(20)23(30)19(26)13-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,31-32H,5,10-11,13-14,26H2,(H,27,29)/t19-,20+,21+/m1/s1

> <INCHI_KEY>
UFOIPTZMXQILSG-HKBOAZHASA-N

> <FORMULA>
C23H27BN4O4

> <MOLECULAR_WEIGHT>
434.296

> <EXACT_MASS>
434.212535838

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7960656109959696

> <JCHEM_AVERAGE_POLARIZABILITY>
45.34870917900831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-1-{[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-2-(3-cyanophenyl)ethyl]boronic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.930425186136438

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.049149391381029

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.686830274799997

> <JCHEM_PKA_STRONGEST_BASIC>
7.654119009913379

> <JCHEM_POLAR_SURFACE_AREA>
139.68

> <JCHEM_REFRACTIVITY>
115.59880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08420

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID

$$$$