DI5
  Mrv0541 02241213342D          

 33 34  0  0  0  0            999 V2000
   -2.2309    0.4459    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -0.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9454   -0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -0.7916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0012   -1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057   -1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -1.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354    0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    0.6058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1808    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762    1.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -0.7916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -0.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -0.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    1.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164    0.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454    0.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    0.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    0.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -0.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -1.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    0.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 31  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 23  1  0  0  0  0
  7  6  1  1  0  0  0
  6 22  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 32  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 29  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 25  1  1  0  0  0
 13 33  1  1  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 30  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07660

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCN)(NC(=O)[C@]1([H])CCCN1C(=O)[C@@]([H])(CC1=CC=CC=C1)NC(C)=O)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C20H31BN4O5/c1-14(26)23-16(13-15-7-3-2-4-8-15)20(28)25-12-6-9-17(25)19(27)24-18(21(29)30)10-5-11-22/h2-4,7-8,16-18,29-30H,5-6,9-13,22H2,1H3,(H,23,26)(H,24,27)/t16-,17+,18+/m1/s1

> <INCHI_KEY>
YKWKWNKWBGQECF-SQNIBIBYSA-N

> <FORMULA>
C20H31BN4O5

> <MOLECULAR_WEIGHT>
418.295

> <EXACT_MASS>
418.238750588

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9753435751216115

> <JCHEM_AVERAGE_POLARIZABILITY>
44.69098019712824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-4-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}butyl]boronic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-1.2994518975464808

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.46452404794777

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.619176955612621

> <JCHEM_PKA_STRONGEST_BASIC>
9.9271286035218

> <JCHEM_POLAR_SURFACE_AREA>
144.98999999999998

> <JCHEM_REFRACTIVITY>
107.41319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07660

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH

$$$$