Mrv1572004091622202D          

 28 32  0  0  0  0            999 V2000
    0.9481   -1.5735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6626   -1.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626   -0.3360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9481    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2337   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.3360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0916   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -1.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    0.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626    0.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -0.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -0.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    1.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    2.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929    2.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -2.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
 10  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  1  0  0  0
  3 13  1  1  0  0  0
  5 14  1  1  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 21  2  0  0  0  0
 26 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  1 27  1  1  0  0  0
  1 28  1  0  0  0  0
  8 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00757

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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/h1-4,9,11-14,20H,5-8,10H2/t11-,12-,13+,14+

> <INCHI_KEY>
UKTAZPQNNNJVKR-KJGYPYNMSA-N

> <FORMULA>
C19H20N2O3

> <MOLECULAR_WEIGHT>
324.38

> <EXACT_MASS>
324.147392512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <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[5.3.1.0³,⁸]undecan-5-yl 1H-indole-3-carboxylate

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.3258902303333335

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.246578940288476

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.182263656379886

> <JCHEM_PKA_STRONGEST_BASIC>
5.683557170415574

> <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,3R,5r,7S)-10-oxo-8-azatricyclo[5.3.1.0³,⁸]undecan-5-yl 1H-indole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00757

> <SECONDARY_ACCESSION_NUMBERS>
APRD00518

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dolasetron

> <SYNONYMS>
Dolasetron; Dolasétron; Dolasetronum

> <PRODUCTS>
Anzemet; Anzemet Injection 20 mg/ml

> <INTERNATIONAL_BRANDS>
Anemet; Zamanon

> <SALTS>
Dolasetron mesylate

$$$$