CTB
  Mrv0541 02231215572D          

 13 13  0  0  0  0            999 V2000
   -2.4145    0.3116    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   -0.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    1.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    0.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -0.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -0.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -0.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -0.9214    0.0000 S   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02094

> <DATABASE_NAME>
drugbank

> <SMILES>
OB(O)CNC(=O)CC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)

> <INCHI_KEY>
VXAPSUDMBNWYNC-UHFFFAOYSA-N

> <FORMULA>
C7H10BNO3S

> <MOLECULAR_WEIGHT>
199.035

> <EXACT_MASS>
199.047444347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.020489797421840462

> <JCHEM_AVERAGE_POLARIZABILITY>
19.715623192154283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[2-(thiophen-2-yl)acetamido]methyl}boronic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
1.0560000000000005

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.084578300850065

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.679506703433011

> <JCHEM_PKA_STRONGEST_BASIC>
-3.038150538306715

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
44.827600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02094

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01048

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-2-Thiophen-2-Yl-Acetamide Boronic Acid

$$$$