Mrv1652301121721402D          

 29 31  0  0  1  0            999 V2000
   -5.4260    1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    0.3557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2826   -0.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    0.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -0.0568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    1.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -0.8773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -1.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -1.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9799    0.0000    0.0000 Cl  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>
DBSALT002021

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O4S.ClH/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;1H/t17-;/m1./s1

> <INCHI_KEY>
IGKYREHZJIHPML-UNTBIKODSA-N

> <FORMULA>
C21H25ClN2O4S

> <MOLECULAR_WEIGHT>
436.95

> <EXACT_MASS>
436.1223562

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.58985245908434

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002021

> <NAME>
Repinotan hydrochloride

> <DRUG_DRUGBANK_ID>
DB06506

> <DRUG_NAME>
Repinotan

> <CAS_NUMBER>
144980-77-8

> <UNII>
1KBQ63168A

$$$$