Mrv1572004021602042D          

 29 29  0  0  0  0            999 V2000
   -1.8401   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -0.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158   -1.2812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    0.6281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    0.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    2.1132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    2.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586    1.3824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2814    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    1.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    2.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -0.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -1.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    0.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -2.8214    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
 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  1  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
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000989

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-;/m0./s1

> <INCHI_KEY>
WLRMANUAADYWEA-NWASOUNVSA-N

> <FORMULA>
C17H28N4O7S

> <MOLECULAR_WEIGHT>
432.49

> <EXACT_MASS>
432.167870432

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
34.03532753732805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol; (2Z)-but-2-enedioic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.335705945666666

> <ALOGPS_LOGS>
-3.07

> <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>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maleic acid; timolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000989

> <NAME>
Timolol maleate

> <DRUG_DRUGBANK_ID>
DB00373

> <DRUG_NAME>
Timolol

> <CAS_NUMBER>
26921-17-5

> <UNII>
P8Y54F701R

$$$$