DY6
  Mrv0541 02241213352D          

 31 34  0  0  0  0            999 V2000
    1.3511   -0.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -0.6317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655   -0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241    0.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    0.1933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -1.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357    1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    2.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    1.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  1  1  0  0  0  0
  4  9  1  0  0  0  0
  5  2  1  0  0  0  0
  5 11  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8 12  1  0  0  0  0
 10  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 14 10  1  0  0  0  0
 14 19  2  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 17 20  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 27  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 30  1  0  0  0  0
 28 25  2  0  0  0  0
 29 26  2  0  0  0  0
 29 28  1  0  0  0  0
 31 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07691

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(NC(=O)C2=CC=CC(=C2)S(=O)(=O)N2CCC3=CC=CC=C3C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)

> <INCHI_KEY>
GYILVHHTCYNIOS-UHFFFAOYSA-N

> <FORMULA>
C23H20N2O5S

> <MOLECULAR_WEIGHT>
436.48

> <EXACT_MASS>
436.10929245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996442160870784

> <JCHEM_AVERAGE_POLARIZABILITY>
44.602734643490756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzamido]benzoic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
4.190458054333334

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.420349248290051

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.551387314479609

> <JCHEM_PKA_STRONGEST_BASIC>
-4.099483348084162

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
118.7212

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07691

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid

$$$$