Mrv1652306131722012D          

 28 31  0  0  1  0            999 V2000
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410    2.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020    0.8295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389    0.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06506

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1N(CCCCNC[C@H]2CCC3=CC=CC=C3O2)S(=O)(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/t17-/m1/s1

> <INCHI_KEY>
YGYBFMRFXNDIPO-QGZVFWFLSA-N

> <FORMULA>
C21H24N2O4S

> <MOLECULAR_WEIGHT>
400.49

> <EXACT_MASS>
400.145678435

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.68755739061178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-({[(2R)-3,4-dihydro-2H-1-benzopyran-2-yl]methyl}amino)butyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
3.073682422666667

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.632280505470018

> <JCHEM_POLAR_SURFACE_AREA>
75.71000000000001

> <JCHEM_REFRACTIVITY>
107.65839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}butyl)-1lambda6,2-benzothiazole-1,1,3-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06506

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Repinotan

> <SYNONYMS>
Repinotan

> <SALTS>
Repinotan hydrochloride

$$$$