22530
  Mrv1652309241705402D          

 21 24  0  0  1  0            999 V2000
    3.7934   -0.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129   -1.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608   -0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985   -0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709   -1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784   -0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625   -2.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -1.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13808

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC2=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

> <INCHI_KEY>
FQQIIPAOSKSOJM-UHFFFAOYSA-N

> <FORMULA>
C19H20N2

> <MOLECULAR_WEIGHT>
276.383

> <EXACT_MASS>
276.162648652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.54270733603421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.692741922999999

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.204177901312038

> <JCHEM_POLAR_SURFACE_AREA>
8.17

> <JCHEM_REFRACTIVITY>
88.49400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mebhydrolin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13808

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mebhydrolin

> <SYNONYMS>
Mebhydrolin

> <SALTS>
Mebhydrolin napadisylate

$$$$