Mrv1909 11272117142D          

 40 42  0  0  1  0            999 V2000
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   -0.1778    0.1313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.1313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2511   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -1.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -2.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -1.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    0.5438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801   -0.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    0.5438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    1.3688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    1.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    0.1313    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -0.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.8606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9125   -0.1462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3605    0.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    0.4668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2715    0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8236    0.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097    1.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800   -0.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840   -1.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1264   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -2.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   -0.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -1.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
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  3 21  2  0  0  0  0
  1 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  1  0  0  0
 29 35  1  6  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  1  0  0  0
 28 40  1  1  0  0  0
M  END
> <DATABASE_ID>
DB16741

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(OB(O[C@]1([H])[C@H](O)CO)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=NC=CN=C1)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H35BN4O8/c1-15(2)10-21(26-37-22(19(33)13-31)23(38-26)20(34)14-32)30-24(35)17(11-16-6-4-3-5-7-16)29-25(36)18-12-27-8-9-28-18/h3-9,12,15,17,19-23,31-34H,10-11,13-14H2,1-2H3,(H,29,36)(H,30,35)/t17-,19+,20+,21-,22+,23+/m0/s1

> <INCHI_KEY>
QDMRNLRJDHCHLB-DNNBANOASA-N

> <FORMULA>
C25H35BN4O8

> <MOLECULAR_WEIGHT>
530.39

> <EXACT_MASS>
530.254794

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6712057315328503

> <JCHEM_AVERAGE_POLARIZABILITY>
55.93403737067323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1R)-1-[(4R,5R)-4,5-bis[(1R)-1,2-dihydroxyethyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamide

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.11830000000000074

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.206877909135047

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.752959617138414

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5861652819183564

> <JCHEM_POLAR_SURFACE_AREA>
183.35999999999999

> <JCHEM_REFRACTIVITY>
130.21939999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1R)-1-[(4R,5R)-4,5-bis[(1R)-1,2-dihydroxyethyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]-3-phenyl-2-(pyrazin-2-ylformamido)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16741

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bortezomib D-mannitol

> <SYNONYMS>
Bortezomib D-mannitol ester; Bortezomib D-mannitol symmetrical ester; Bortezomib mannitol boronic ester

> <PRODUCTS>
Act Bortezomib; Bortezomib; Bortezomib for Injection; Bortezomib for Injection Sdz; PMS-bortezomib; Taro-bortezomib; Velcade

$$$$