757
  Mrv0541 02231214592D          

 25 29  0  0  1  0            999 V2000
    5.4924    0.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    2.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5181   -0.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    2.2019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3786    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924   -0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   -1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9644   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1086   -1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664   -2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001   -2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122   -2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    2.5339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00757

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC(CC3CC(C1)C(=O)CN23)OC(=O)C1=CNC2=CC=CC=C12

> <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?/m1/s1

> <INCHI_KEY>
InChIKey=UKTAZPQNNNJVKR-DBBXXEFVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.68876326112222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
324.147392516

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-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_MASS>
324.3737

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.246578940288476

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.182265701749415

> <JCHEM_PKA_STRONGEST_BASIC>
6.8835551250295275

> <JCHEM_POLAR_SURFACE_AREA>
62.400000000000006

> <JCHEM_REFRACTIVITY>
89.33520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dolasetron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00757

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dolasetron

> <SYNONYMS>
Dolasetron; Dolasétron; Dolasetron; Dolasetronum

> <BRANDS>
Anemet; Anzemet; Zamanon

> <SALTS>
Dolasetron Mesylate

$$$$