Mrv1572004221606042D          

 24 26  0  0  1  0            999 V2000
    1.1604   -2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2977    0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    0.3826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8278   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5729   -0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262    0.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    1.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -0.0590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    1.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    1.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  0  0  0  0
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 13  9  1  6  0  0  0
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 15  9  1  0  0  0  0
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 21 16  1  0  0  0  0
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 22 18  2  0  0  0  0
 13 24  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019756

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@]1(CC2=C(C)N=CN2)CCC2=C(C)C3=CC=CC=C3N2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O.ClH/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15;/h3-6,10,13H,7-9H2,1-2H3,(H,19,20);1H/t13-;/m1./s1

> <INCHI_KEY>
POKFYJWUPWZYQV-BTQNPOSSSA-N

> <FORMULA>
C18H20ClN3O

> <MOLECULAR_WEIGHT>
329.83

> <EXACT_MASS>
329.12949

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.03149822736754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R)-10-methyl-7-[(4-methyl-1H-imidazol-5-yl)methyl]-6H,7H,8H,9H-pyrido[1,2-a]indol-6-one hydrochloride

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.317916030666667

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.367612354977396

> <JCHEM_PKA_STRONGEST_BASIC>
6.618847071199447

> <JCHEM_POLAR_SURFACE_AREA>
50.68

> <JCHEM_REFRACTIVITY>
86.2017

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-10-methyl-7-[(5-methyl-3H-imidazol-4-yl)methyl]-7H,8H,9H-pyrido[1,2-a]indol-6-one hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fabesetron hydrochloride

> <CAS>
129299-90-7

> <SYNONYMS>
(7R)-10-methyl-7-[(5-methyl-1H-imidazol-4-yl)methyl]-6H,7H,8H,9H-pyrido[1,2-a]indol-6-one hydrochloride

$$$$