C9P
  Mrv0541 02241213292D          

 30 32  0  0  0  0            999 V2000
   -3.0200    1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -0.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118   -1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177    0.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -1.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231   -1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223    1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -0.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -0.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -0.9719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    0.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    2.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -0.9719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -2.0115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -1.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046    1.4068    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7 29  1  0  0  0  0
  8 26  1  0  0  0  0
  9  8  1  0  0  0  0
 11  1  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 23  2  0  0  0  0
 15  9  2  0  0  0  0
 16 18  2  0  0  0  0
 19  8  2  0  0  0  0
 21 13  1  0  0  0  0
 21 24  1  0  0  0  0
 22 21  2  0  0  0  0
 23  2  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  2  0  0  0  0
 26 17  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 29  3  2  0  0  0  0
 30 10  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07541

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H14BNO8S3/c20-17(21)14-7-6-11(18(22)23)8-15(14)19-30(26,27)16-9-13(10-28-16)29(24,25)12-4-2-1-3-5-12/h1-10,19,22-23H,(H,20,21)

> <INCHI_KEY>
JJPKFZAOXOEFHQ-UHFFFAOYSA-N

> <FORMULA>
C17H14BNO8S3

> <MOLECULAR_WEIGHT>
467.301

> <EXACT_MASS>
466.997458965

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.911404495262509

> <JCHEM_AVERAGE_POLARIZABILITY>
44.455650494097725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(benzenesulfonyl)thiophene-2-sulfonamido]-4-(dihydroxyboranyl)benzoic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.137700000000001

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.074397969403558

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.545916789058464

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5140862404019

> <JCHEM_POLAR_SURFACE_AREA>
158.07

> <JCHEM_REFRACTIVITY>
104.48979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07541

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid

$$$$