M1N
  Mrv0541 02231217522D          

 34 36  0  0  0  0            999 V2000
   -1.1504   -1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504    0.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    0.1235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3879   -0.5910    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -0.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871   -0.5910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4996    0.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    1.5525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    2.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    2.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -2.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -3.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -3.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246   -2.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   -0.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048   -0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  8  1  0  0  0  0
  4 33  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 22  1  0  0  0  0
 12 34  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04732

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)[C@@]([H])(CC1=C2C=CC=CC2=CC=C1)NC(=O)N1CCOCC1)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1

> <INCHI_KEY>
MQMHIOPMTAJOHV-RTWAWAEBSA-N

> <FORMULA>
C23H32BN3O5

> <MOLECULAR_WEIGHT>
441.328

> <EXACT_MASS>
441.243501615

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.022248533375661024

> <JCHEM_AVERAGE_POLARIZABILITY>
46.90907071964526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-3-methyl-1-[(2R)-2-[(morpholine-4-carbonyl)amino]-3-(naphthalen-1-yl)propanamido]butyl]boronic acid

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.9059999999999984

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.047628177308654

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.642962818874796

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0219554502210797

> <JCHEM_POLAR_SURFACE_AREA>
111.13

> <JCHEM_REFRACTIVITY>
117.3839

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04732

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID

$$$$