Mrv1652309031704412D          

 23 24  0  0  0  0            999 V2000
   -4.2499    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643    0.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517    0.5066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -0.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    0.7727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09204

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)

> <INCHI_KEY>
BHIAIPWSVYSKJS-UHFFFAOYSA-N

> <FORMULA>
C15H21N3O2S3

> <MOLECULAR_WEIGHT>
371.53

> <EXACT_MASS>
371.07959045

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
40.6619943006738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-{[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl}-1,3-thiazol-4-yl)thiophene-2-carboxamide

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.537345047666667

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.488364616267905

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.514851801894501

> <JCHEM_PKA_STRONGEST_BASIC>
9.83525221582378

> <JCHEM_POLAR_SURFACE_AREA>
88.24000000000001

> <JCHEM_REFRACTIVITY>
96.71090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arotinolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09204

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Arotinolol

> <SYNONYMS>
Arotinolol

$$$$