Mrv1652308021721272D          

 19 18  0  0  0  0            999 V2000
   -3.6770    0.9587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828    0.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -2.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -2.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    0.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    1.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799   -0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    0.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002559

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O.ClH.2H2O/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;2*1H2

> <INCHI_KEY>
LCEKUHFBUFUSSY-UHFFFAOYSA-N

> <FORMULA>
C13H19ClN2O3

> <MOLECULAR_WEIGHT>
286.76

> <EXACT_MASS>
286.1084202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
24.200225324083807

> <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 dihydrate 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>
64.15140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
harmaline dihydrate hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002559

> <NAME>
Harmaline hydrochloride dihydrate

> <DRUG_DRUGBANK_ID>
DB13875

> <DRUG_NAME>
Harmaline

> <CAS_NUMBER>
6027-98-1

> <UNII>
5B4DGH2M9R

$$$$