0AY
  Mrv0541 02241213012D          

 15 14  0  0  0  0            999 V2000
    0.3748   -1.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -0.4707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6448    0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    1.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -0.3147    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -0.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    0.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  8  1  0  0  0  0
  2 15  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8 12  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
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06840

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CCCCN)B(OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H23BN2O2/c1-3-13-10(14-4-2)9(12)7-5-6-8-11/h9H,3-8,11-12H2,1-2H3/t9-/m0/s1

> <INCHI_KEY>
FYUGRVWDCBMIQX-VIFPVBQESA-N

> <FORMULA>
C9H23BN2O2

> <MOLECULAR_WEIGHT>
202.102

> <EXACT_MASS>
202.185258456

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9937876946256479

> <JCHEM_AVERAGE_POLARIZABILITY>
25.13027082410114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl [(1R)-1,5-diaminopentyl]boronate

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.7632000000000003

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.25651603711433

> <JCHEM_POLAR_SURFACE_AREA>
70.5

> <JCHEM_REFRACTIVITY>
54.12930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06840

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
diethyl [(1R)-1,5-diaminopentyl]boronate

$$$$