NDT
  Mrv0541 02241213582D          

 21 23  0  0  0  0            999 V2000
   -1.6276   -1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -1.5210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -0.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -0.2835    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -0.2835    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -0.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    0.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08265

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N1N=CC2=C(C=CC=C2)B1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3

> <INCHI_KEY>
UQIDNSKBUXCODH-UHFFFAOYSA-N

> <FORMULA>
C14H13BN2O3S

> <MOLECULAR_WEIGHT>
300.141

> <EXACT_MASS>
300.073993448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005445848486225517

> <JCHEM_AVERAGE_POLARIZABILITY>
30.499235538454855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methylbenzenesulfonyl)-1,2-dihydro-2,3,1-benzodiazaborinin-1-ol

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.9176

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.260594256499392

> <JCHEM_PKA_STRONGEST_BASIC>
2.0829261360479827

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
76.6992

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08265

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL

$$$$