Mrv1909 01292018102D          

 23 23  0  0  0  0            999 V2000
   -1.4011    0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    1.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    0.4549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -0.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    0.0367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9069    0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -0.7998    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540   -0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -1.2599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289    0.4549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5191   -1.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726   -1.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09570

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(=O)CNC(=O)C1=CC(Cl)=CC=C1Cl)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1

> <INCHI_KEY>
MXAYKZJJDUDWDS-LBPRGKRZSA-N

> <FORMULA>
C14H19BCl2N2O4

> <MOLECULAR_WEIGHT>
361.03

> <EXACT_MASS>
360.081492

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02225169784972777

> <JCHEM_AVERAGE_POLARIZABILITY>
36.30096955946018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-1-{2-[(2,5-dichlorophenyl)formamido]acetamido}-3-methylbutyl]boronic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.5677000000000003

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.795927038323295

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.642927690419658

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8156028124347534

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
84.55629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidaxomicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09570

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ixazomib

> <SYNONYMS>
Ixazomib

> <PRODUCTS>
Ninlaro

> <INTERNATIONAL_BRANDS>
Ninlaro

> <SALTS>
Ixazomib citrate

$$$$