ETP
  Mrv0541 02231216302D          

 27 29  0  0  0  0            999 V2000
    3.0953    1.8776    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098    2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    1.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    1.0526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -0.2573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -1.7094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -1.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -2.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -3.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -2.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654   -2.2906    0.0000 C   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  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02858

> <DATABASE_NAME>
drugbank

> <SMILES>
OB(O)C1=CC(NS(=O)(=O)C2=CC(=CS2)S(=O)(=O)C2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H

> <INCHI_KEY>
YZOKHYPIQNIFRQ-UHFFFAOYSA-N

> <FORMULA>
C16H14BNO6S3

> <MOLECULAR_WEIGHT>
423.291

> <EXACT_MASS>
423.007629721

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9080926898865793

> <JCHEM_AVERAGE_POLARIZABILITY>
39.640575217147514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[4-(benzenesulfonyl)thiophene-2-sulfonamido]phenyl}boronic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.6217999999999995

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.667724906179556

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.106130807970936

> <JCHEM_PKA_STRONGEST_BASIC>
-5.40990528247983

> <JCHEM_POLAR_SURFACE_AREA>
120.76999999999998

> <JCHEM_REFRACTIVITY>
97.23360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02858

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01371

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-Benzenesulfonyl-Thiophene-2-Sulfonylamino)-Phenylboronic Acid

$$$$