Mrv0541 04191212122D          

 21 22  0  0  1  0            999 V2000
    8.2105  -13.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591  -13.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748  -13.9318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2948  -13.9083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348  -14.4033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391  -12.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5070  -12.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9348  -11.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141  -11.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7091  -11.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3320  -12.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5341  -11.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141  -12.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1398  -11.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3320  -11.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391  -11.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134  -11.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7626  -11.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1788  -10.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1715  -11.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5876  -11.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 10 15  1  0  0  0  0
 17 13  1  0  0  0  0
 16 14  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00373

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NCC(O)COC1=NSN=C1N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3

> <INCHI_KEY>
InChIKey=BLJRIMJGRPQVNF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.987997848551984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
316.156911344

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H24N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl(2-hydroxy-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propyl)amine

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.3357059456666662

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
316.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.084202857792672

> <JCHEM_PKA_STRONGEST_BASIC>
9.759473013004843

> <JCHEM_POLAR_SURFACE_AREA>
79.74000000000001

> <JCHEM_REFRACTIVITY>
83.92000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
timolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00373

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Timolol

> <SYNONYMS>
(S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol; Timolol; Timololo; Timololum

> <BRANDS>
Betimol; Blocadren; Istalol; Proflax; Tenopt; Timacar Depot; Timacor; Timoptic; Timoptic-XE; Timoptol

> <SALTS>
Timolol hemihydrate; Timolol maleate

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