Mrv0541 02231217462D          

 13 12  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
DB04585

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC\C=C\[B-](O)(O)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h2,4-5,11-13H,1,3,8H2,(H,9,10)/q-1/b4-2+/t5-/m0/s1

> <INCHI_KEY>
CCCYGXMAMSUXAV-FYTLMZHYSA-N

> <FORMULA>
C6H13BNO5

> <MOLECULAR_WEIGHT>
189.982

> <EXACT_MASS>
190.088677997

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0030211920712538472

> <JCHEM_AVERAGE_POLARIZABILITY>
18.997995717018856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1E,5S)-5-amino-5-carboxypent-1-en-1-yl]trihydroxyboranuide

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-5.01734009198253

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.843770008593712

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8401267580615968

> <JCHEM_PKA_STRONGEST_BASIC>
9.517511723543532

> <JCHEM_POLAR_SURFACE_AREA>
124.01000000000002

> <JCHEM_REFRACTIVITY>
41.4677

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04585

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID

$$$$