159
  Mrv0541 02241213022D          

 17 17  0  0  0  0            999 V2000
   -3.2601    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    1.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -0.3860    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -1.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    0.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -0.7985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701   -0.3860    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06862

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(O)C=CC(=C1)S(=O)(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)

> <INCHI_KEY>
UCQUNSCHVXCSCJ-UHFFFAOYSA-N

> <FORMULA>
C9H11NO5S2

> <MOLECULAR_WEIGHT>
277.317

> <EXACT_MASS>
277.007863847

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.001679901795483

> <JCHEM_AVERAGE_POLARIZABILITY>
25.65054620385587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-[(2-sulfanylethyl)sulfamoyl]benzoic acid

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
1.2123301616666669

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.890547784452263

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.436385924656844

> <JCHEM_PKA_STRONGEST_BASIC>
-6.41358045075396

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
64.8246

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06862

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID

$$$$