DI4
  Mrv0541 02241213342D          

 35 36  0  0  0  0            999 V2000
   -1.6568    0.4930    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -0.3320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3712   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -0.7445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2278   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    0.6530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7549    2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503    1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -0.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436   -0.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -0.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    1.4600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423    0.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    0.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    0.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    2.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -0.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -1.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    0.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  2 33  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 34  1  6  0  0  0
  9 24  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 31  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 27  1  1  0  0  0
 15 35  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 32  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07659

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H35BN4O5/c1-16(28)25-18(15-17-9-4-2-5-10-17)22(30)27-14-8-11-19(27)21(29)26-20(23(31)32)12-6-3-7-13-24/h2,4-5,9-10,18-20,31-32H,3,6-8,11-15,24H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1

> <INCHI_KEY>
AILSWIBFGYYZTK-AABGKKOBSA-N

> <FORMULA>
C22H35BN4O5

> <MOLECULAR_WEIGHT>
446.348

> <EXACT_MASS>
446.270050716

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9765282068135229

> <JCHEM_AVERAGE_POLARIZABILITY>
48.88058800707538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-6-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}hexyl]boronic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-0.6155933017668411

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.465562301090793

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.631279723817228

> <JCHEM_PKA_STRONGEST_BASIC>
10.214841083361465

> <JCHEM_POLAR_SURFACE_AREA>
144.98999999999998

> <JCHEM_REFRACTIVITY>
116.6152

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07659

> <DRUG_GROUPS>
experimental

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

$$$$