Mrv1572004021602022D          

 43 44  0  0  0  0            999 V2000
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   -0.9814   -2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7458   -3.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6685   -1.3507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2914   -2.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015   -0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310   -1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    0.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    0.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.0881    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    1.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    1.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    3.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    3.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2715    1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    2.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1556   -2.9701    0.0000 O   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
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 17  9  1  0  0  0  0
 11 10  1  0  0  0  0
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  8 18  1  0  0  0  0
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 37 35  1  0  0  0  0
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 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000990

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CC(C)(C)NC[C@H](O)COC1=NSN=C1N1CCOCC1.CC(C)(C)NC[C@H](O)COC1=NSN=C1N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/2C13H24N4O3S.H2O/c2*1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;/h2*10,14,18H,4-9H2,1-3H3;1H2/t2*10-;/m00./s1

> <INCHI_KEY>
TWBNMYSKRDRHAT-RCWTXCDDSA-N

> <FORMULA>
C26H50N8O7S2

> <MOLECULAR_WEIGHT>
650.86

> <EXACT_MASS>
650.32438833

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
34.03532753732805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol) hydrate

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.335705945666666

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <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>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(timolol) hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000990

> <NAME>
Timolol hemihydrate

> <DRUG_DRUGBANK_ID>
DB00373

> <DRUG_NAME>
Timolol

> <CAS_NUMBER>
91524-16-2

> <UNII>
817W3C6175

$$$$