Mrv1572004221605352D          

 33 36  0  0  0  0            999 V2000
    2.7621   -2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -1.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696   -1.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908    0.8952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3847    1.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5303   -0.0674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1243    0.6632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3707   -0.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    0.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    0.5005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -0.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    0.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392    1.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    2.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -0.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -0.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  2  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17  4  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 18  2  0  0  0  0
 23 19  2  0  0  0  0
 14 24  1  6  0  0  0
 24 19  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
 11 30  1  6  0  0  0
 12 31  1  1  0  0  0
 13 32  1  1  0  0  0
 14 33  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019282

> <DATABASE_NAME>
chemdb

> <SMILES>
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=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3.CH4O3S/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)/t11-,12+,13-,14-;

> <INCHI_KEY>
PSGRLCOSIXJUAL-YJPMVUORSA-N

> <FORMULA>
C20H24N2O6S

> <MOLECULAR_WEIGHT>
420.48

> <EXACT_MASS>
420.135507675

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
34.10499891806262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
1

> <JCHEM_PKA>
18.246578940304886

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.182265701749415

> <JCHEM_PKA_STRONGEST_BASIC>
6.8835551250295275

> <JCHEM_POLAR_SURFACE_AREA>
62.400000000000006

> <JCHEM_REFRACTIVITY>
89.33519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dolasetron; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dolasetron mesylate

> <CAS>
115956-13-3

$$$$