Mrv0541 05041412032D          

 22 23  0  0  1  0            999 V2000
   -4.1801    6.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781    5.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    6.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    2.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 11  1  0  0  0  0
 10 18  1  1  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  9  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 10 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DB00373

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CNC(C)(C)C)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/t10-/m0/s1

> <INCHI_KEY>
BLJRIMJGRPQVNF-JTQLQIEISA-N

> <FORMULA>
C13H24N4O3S

> <MOLECULAR_WEIGHT>
316.42

> <EXACT_MASS>
316.156911344

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982630762918143

> <JCHEM_AVERAGE_POLARIZABILITY>
33.85756109164853

> <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

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.335705945666666

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.08420285779267

> <JCHEM_PKA_STRONGEST_BASIC>
9.759473013004843

> <JCHEM_POLAR_SURFACE_AREA>
79.74000000000001

> <JCHEM_REFRACTIVITY>
83.91999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00373

> <SECONDARY_ACCESSION_NUMBERS>
APRD00229; DB08625

> <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; Timolol anhydrous; Timololo; Timololum

> <PRODUCTS>
Act Dorzotimolol; Act Latanoprost/timolol; Ag-dorzolamide Timolol; Apo-brimonidine-timop; Apo-dorzo-timop; Apo-latanoprost-timop; Apo-timop; Apo-timop Gel; Apo-travoprost-timolol Pq; Apo-travoprost-timop Pq; Azarga; BRIMONIDINE TARTRATE and TIMOLOL MALEATE; Beta-tim - 0.25% Liq; Beta-tim - 0.5% Liq; Betimol; Blocadren; Blocadren Tab 10mg; Blocadren Tab 20mg; Blocadren Tab 5mg; Brimonidine Tartrate and Timolol Maleate; Brimonidine Tartrate/Timolol Maleate; Brimonidine Tartrate/Timolol Maleate Ophthalmic Solution; Brimonidine tartrate and Timolol maleate; Combigan; Cosopt; Cosopt PF; Cosopt Preservative-free; DORZOLAMIDE HYDROCHLORIDE and TIMOLOL MALEATE; Dom-timolol; Dorzolamide HCl /Timolol Maleate; Dorzolamide HCl and Timolol Maleate; Dorzolamide Hydrochloride Timolol Maleate; Dorzolamide Hydrochloride Timolol Maletae; Dorzolamide Hydrochloride and Timolol Maleate; Dorzolamide Hydrochloride and Timolol Maleate Ophthalmic Solution; Dorzolamide Hydrochloride and Timolol Maleate Preservative Free; Dorzolamide Hydrochloride and Timolol Maleate ophthalmic; Dorzolamide Hydrochloride and Timolol Maleate ophthalmic Solution; Dorzolamide Hydrochloride-Timolol Maleate; Dorzolamide Hydrochloride-Timolol Maleate Ophthalmic Solution Sterile Ophthalmic Solution; Dorzolamide Hydrochloride-timolol Maleate; Dorzolamide and Timolol; Dorzolamide and Timolol Eye Drops BP; Dorzolamide hydrochloride and timolol maleate; Dorzolamide-timolol; Dorzolamide-timolol PF; Duokopt; Duotrav; Duotrav Pq; Ganfort; Istalol; Jamp Brimonidine/timolol; Jamp Dorzolamide-timolol; Jamp-latanoprost/timolol; Jamp-timolol; Latanoprost and Timolol Ophthalmic Solution; M-dorzolamide-timolol; M-latanoprost-timolol; Med Timolol Liq Oph 0.25%; Med Timolol Liq Oph 0.5%; Med-dorzolamide-timolol; Med-latanoprost-timolol; Mint-dorzolamide/timolol; Mint-latanoprost/timolol; Mylan-dorzolamide/timolol; Mylan-latanoprost/timolol; Mylan-timolol; Novo-timol Liq 0.25%; Novo-timol Liq 0.5%; Nu-timolol Tab 10mg; Nu-timolol Tab 20mg; Nu-timolol Tab 5mg; Odan-timolol; PMS-dorzolamide-timolol; PMS-latanoprost-timolol; PMS-timolol; Priva-dorzolamide-timolol; Ratio-timolol Maleate 0.25%; Ratio-timolol Maleate 0.5%; Rhoxal-timolol 0.25%; Rhoxal-timolol 0.5%; Riva-dorzolamide/timolol; Riva-latanoprost/timolol; Sandoz Brimonidine / Timolol; Sandoz Dorzolamide/timolol; Sandoz Latanoprost/timolol; Sandoz Timolol; Sandoz Travoprost / Timolol Pq; T-LO; Teva-dorzotimol; Teva-latanoprost/timolol; Teva-timolol; Tim-Brim-Dor PF; Tim-Brim-Dor-Lat; Tim-Dor PF; Tim-Dor-Lat; Tim-Lat -PF; Timolide Tab; Timolol; Timolol GFS; Timolol Maleate; Timolol Maleate Ophthalmic Gel Forming Solution; Timolol Maleate Ophthalmic Gel Forming Solution 0.25%; Timolol Maleate Ophthalmic Gel Forming Solution 0.5%; Timolol Maleate Ophthalmic Gel Forming Solution, 0.25%; Timolol Maleate Ophthalmic Gel Forming Solution, 0.5%; Timolol Maleate Ophthalmic Solution; Timolol Maleate-EX; Timolol Solution - 0.25%; Timolol Solution - 0.5%; Timolol maleate; Timolol-10 Tab 10mg; Timolol-20 Tab 20mg; Timolol-5 Tab 5mg; Timoptic; Timoptic PF; Timoptic in Ocudose; Timoptic-XE; Timpilo 2; Timpilo 4; Van-dorzolamide-timolol; Xalacom

> <INTERNATIONAL_BRANDS>
Proflax; Tenopt; Timacar Depot; Timacor; Timoptol

> <SALTS>
Timolol hemihydrate; Timolol maleate

$$$$