SBZ
  Mrv0541 02231217252D          

 16 17  0  0  0  0            999 V2000
   -1.4616    1.2489    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    0.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    1.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    2.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    2.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    0.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -1.9158    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4479   -2.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  1  15   1
M  END
> <DATABASE_ID>
DB04109

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])C1=CC=C(COB2OCCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)/p+1

> <INCHI_KEY>
XCLFQXCQQHVLJQ-UHFFFAOYSA-O

> <FORMULA>
C10H14BN2O3

> <MOLECULAR_WEIGHT>
221.041

> <EXACT_MASS>
221.10974779

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999663605994443

> <JCHEM_AVERAGE_POLARIZABILITY>
24.278690452659077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino({4-[(1,3,2-dioxaborolan-2-yloxy)methyl]phenyl})methylidene]azanium

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
2.268

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.473136967106381

> <JCHEM_POLAR_SURFACE_AREA>
79.3

> <JCHEM_REFRACTIVITY>
66.2568

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04109

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02862

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine

$$$$