Mrv1909 05201915082D          

 20 20  0  0  1  0            999 V2000
   -5.4417    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213    1.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2857    0.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    2.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    1.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2714    1.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    0.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    0.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  6 17  1  0  0  0  0
 15 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15286

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@@](N)(C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22BN3O5/c1-7(13)9(16)15-5-8(3-2-4-12(19)20)11(14,6-15)10(17)18/h7-8,19-20H,2-6,13-14H2,1H3,(H,17,18)/t7-,8-,11-/m0/s1

> <INCHI_KEY>
ZZJLMZYUGLJBSO-LAEOZQHASA-N

> <FORMULA>
C11H22BN3O5

> <MOLECULAR_WEIGHT>
287.12

> <EXACT_MASS>
287.165251

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.93249584149269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-[3-(dihydroxyboranyl)propyl]pyrrolidine-3-carboxylic acid

> <ALOGPS_LOGP>
-2.83

> <JCHEM_LOGP>
-5.180472197020867

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.20427842210348

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9896745236112174

> <JCHEM_PKA_STRONGEST_BASIC>
8.69289976675191

> <JCHEM_POLAR_SURFACE_AREA>
150.10999999999999

> <JCHEM_REFRACTIVITY>
66.8774

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15286

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CB-1158

> <SYNONYMS>
INCB001158

$$$$