Mrv1652308021721262D          

 17 18  0  0  0  0            999 V2000
   -0.4932   -1.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    0.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068    0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068   -0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    0.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -1.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    0.8461    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002558

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC2=C(C=C1)C1=C(N2)C(C)=NCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O.ClH/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;/h3-4,7,15H,5-6H2,1-2H3;1H

> <INCHI_KEY>
PULNGKOFHCQQQA-UHFFFAOYSA-N

> <FORMULA>
C13H15ClN2O

> <MOLECULAR_WEIGHT>
250.73

> <EXACT_MASS>
250.0872908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.19944026907328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-1-methyl-3H,4H,9H-pyrido[3,4-b]indole hydrochloride

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
1.668211271

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.95494727483797

> <JCHEM_PKA_STRONGEST_BASIC>
7.9628432176524795

> <JCHEM_POLAR_SURFACE_AREA>
37.379999999999995

> <JCHEM_REFRACTIVITY>
64.15140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
harmaline hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002558

> <NAME>
Harmaline hydrochloride

> <DRUG_DRUGBANK_ID>
DB13875

> <DRUG_NAME>
Harmaline

> <CAS_NUMBER>
363-11-1

> <UNII>
64056X913V

$$$$