Mrv0541 02231216062D          

 11 11  0  0  0  0            999 V2000
   -2.5443   -3.5082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8298   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -3.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -3.5082    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -3.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -4.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -4.3287    0.0000 O   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  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB02308

> <DATABASE_NAME>
drugbank

> <SMILES>
[NH3+]CCCCOB1OCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H14BNO3/c8-3-1-2-4-9-7-10-5-6-11-7/h1-6,8H2/p+1

> <INCHI_KEY>
KTZDASPSWBAPAR-UHFFFAOYSA-O

> <FORMULA>
C6H15BNO3

> <MOLECULAR_WEIGHT>
159.999

> <EXACT_MASS>
160.114498817

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993737752212898

> <JCHEM_AVERAGE_POLARIZABILITY>
18.52838852644839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1,3,2-dioxaborolan-2-yloxy)butan-1-aminium

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
1.2101000000000002

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.202997700885627

> <JCHEM_POLAR_SURFACE_AREA>
55.33000000000001

> <JCHEM_REFRACTIVITY>
47.92430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02308

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01310

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1,3,2-Dioxaborolan-2-Yloxy)Butan-1-Aminium

$$$$