Mrv1909 01292018112D          

 34 35  0  0  0  0            999 V2000
   -1.4030    1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    1.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    2.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    0.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    1.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8458    1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    0.6862    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481    1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481    0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    0.2324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905    1.9238    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    0.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    0.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -1.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904   -1.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -2.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -2.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -0.5341    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
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 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001605

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(=O)CNC(=O)C1=CC(Cl)=CC=C1Cl)B1OC(=O)C(CC(O)=O)(CC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1

> <INCHI_KEY>
MBOMYENWWXQSNW-AWEZNQCLSA-N

> <FORMULA>
C20H23BCl2N2O9

> <MOLECULAR_WEIGHT>
517.12

> <EXACT_MASS>
516.087366

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9989623864393915

> <JCHEM_AVERAGE_POLARIZABILITY>
49.13685869035773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(carboxymethyl)-2-[(1R)-1-{2-[(2,5-dichlorophenyl)formamido]acetamido}-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.9861

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.163486391059492

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4943526936333464

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8177311982844708

> <JCHEM_POLAR_SURFACE_AREA>
168.32999999999998

> <JCHEM_REFRACTIVITY>
112.90899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidaxomicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001605

> <NAME>
Ixazomib citrate

> <DRUG_DRUGBANK_ID>
DB09570

> <DRUG_NAME>
Ixazomib

> <CAS_NUMBER>
1239908-20-3

> <UNII>
46CWK97Z3K

$$$$