Mrv1909 02072015552D          

 34 36  0  0  1  0            999 V2000
   -0.3125   -2.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -2.1651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -1.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -3.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -2.0889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9678   -1.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678   -0.8515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2533   -0.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -0.8515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5389   -1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823   -0.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968   -0.8515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3968   -1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823   -2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112   -2.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112   -0.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678   -0.0267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245   -1.2641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265   -0.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114    1.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    1.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -2.9141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -2.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 16  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 14 18  1  1  0  0  0
  9 19  1  1  0  0  0
 11 20  1  1  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 28  1  0  0  0  0
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 27 29  1  0  0  0  0
 28 27  2  0  0  0  0
 32 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  7 33  1  1  0  0  0
  7 34  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000959

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CS(O)(=O)=O.[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3.CH4O3S.H2O/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;1-5(2,3)4;/h1-4,9,11-14,20H,5-8,10H2;1H3,(H,2,3,4);1H2/t11-,12-,13+,14+;;

> <INCHI_KEY>
QTFFGPOXNNGTGZ-LIFGOUTFSA-N

> <FORMULA>
C20H26N2O7S

> <MOLECULAR_WEIGHT>
438.5

> <EXACT_MASS>
438.146072359

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.046028589435910615

> <JCHEM_AVERAGE_POLARIZABILITY>
35.021974659839564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1s,3R,5r,7S)-10-oxo-8-azatricyclo[5.3.1.0^{3,8}]undecan-5-yl 1H-indole-3-carboxylate methanesulfonic acid hydrate

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.3258902303333335

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.802471016167328

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.18226392676476

> <JCHEM_PKA_STRONGEST_BASIC>
5.683557170416664

> <JCHEM_POLAR_SURFACE_AREA>
62.4

> <JCHEM_REFRACTIVITY>
89.33520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000959

> <NAME>
Dolasetron mesylate

> <DRUG_DRUGBANK_ID>
DB00757

> <DRUG_NAME>
Dolasetron

> <CAS_NUMBER>
878143-33-0

> <UNII>
U3C8E5BWKR

$$$$