Mrv1652306031607142D          

 21 24  0  0  0  0            999 V2000
   -0.3896   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20  1  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
CHEM043756

> <DATABASE_NAME>
chemdb

> <SMILES>
C[NH+]1CCC2=C(C1)C1=CC=CC=C1N2CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3/p+1

> <INCHI_KEY>
FQQIIPAOSKSOJM-UHFFFAOYSA-O

> <FORMULA>
C19H21N2

> <MOLECULAR_WEIGHT>
277.39

> <EXACT_MASS>
277.169925104

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.7459178293121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzyl-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
3.692741922999999

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.204177901312038

> <JCHEM_POLAR_SURFACE_AREA>
9.370000000000001

> <JCHEM_REFRACTIVITY>
99.5109

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mebhydrolin

> <JCHEM_VEBER_RULE>
1

> <NAME>
mebhydroline

> <CAS>
524-81-2

$$$$