Mrv1718005281812332D          

 21 21  0  0  0  0            999 V2000
   -3.5024   -2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   -3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -1.9115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    1.3884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    0.4191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002705

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)(C)NCC(O)COC1=CC=CC2=C1SCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2S.ClH/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14;/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3;1H

> <INCHI_KEY>
LPBCJDNVLKNRAZ-UHFFFAOYSA-N

> <FORMULA>
C16H26ClNO2S

> <MOLECULAR_WEIGHT>
331.9

> <EXACT_MASS>
331.137278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14782805443882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(tert-butylamino)-3-(3,4-dihydro-2H-1-benzothiopyran-8-yloxy)propan-2-ol hydrochloride

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.8836921863333336

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.0875242543638

> <JCHEM_PKA_STRONGEST_BASIC>
9.759522955450302

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
85.73239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tertatolol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002705

> <NAME>
Tertatolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB13775

> <DRUG_NAME>
Tertatolol

> <CAS_NUMBER>
33580-30-2

> <UNII>
9SDH60Z1NO

$$$$