Mrv1572004221606042D          

 23 26  0  0  1  0            999 V2000
    1.9339   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    1.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097    2.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174    1.8102    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
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  6  0  0  0
 14  5  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17  6  2  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  2  0  0  0  0
 13 23  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019757

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O/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)/t13-/m1/s1

> <INCHI_KEY>
AEKQMJRJRAHOAP-CYBMUJFWSA-N

> <FORMULA>
C18H19N3O

> <MOLECULAR_WEIGHT>
293.37

> <EXACT_MASS>
293.152812244

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <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

> <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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fabesetron

> <CAS>
129300-27-2

$$$$