Mrv0541 04191212102D          

 28 29  0  0  1  0            999 V2000
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    6.9269  -18.6223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124  -17.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124  -19.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4979  -18.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6414  -17.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558  -17.7973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6414  -16.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0703  -17.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3572  -17.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6427  -18.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 20 21  1  0  0  0  0
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 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00188

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1

> <INCHI_KEY>
GXJABQQUPOEUTA-RDJZCZTQSA-N

> <FORMULA>
C19H25BN4O4

> <MOLECULAR_WEIGHT>
384.237

> <EXACT_MASS>
384.196885774

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.022249573444512668

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65072235381561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-3-methyl-1-[(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamido]butyl]boronic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.5303000000000004

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.935952423377957

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.642948571164315

> <JCHEM_PKA_STRONGEST_BASIC>
-0.585841951334518

> <JCHEM_POLAR_SURFACE_AREA>
124.44000000000001

> <JCHEM_REFRACTIVITY>
99.37379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00188

> <SECONDARY_ACCESSION_NUMBERS>
APRD00828; DB07475

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Bortezomib

> <SYNONYMS>
[(1R)-3-methyl-1-({(2S)-3-phenyl-2-[(pyrazin-2-ylcarbonyl)amino]propanoyl}amino)butyl]boronic acid; Bortezomib; N-[(1R)-1-(DIHYDROXYBORYL)-3-methylbutyl]-N-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide

> <PRODUCTS>
Bortezomib; Bortezomib Accord; Bortezomib Fresenius Kabi; Bortezomib Hospira; Bortezomib Sun; Velcade

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