Mrv1572003301603082D          

 20 22  0  0  0  0            999 V2000
   -3.6913    1.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836   -0.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101    0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691   -0.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    1.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913   -0.1512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17  1  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  2  1  0  0  0  0
 19 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001789

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC2=C(C=C1)N1CCN(C)C3=NCCC2=C13

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3O.ClH/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18;/h3-4,9H,5-8H2,1-2H3;1H

> <INCHI_KEY>
RQQVSZWEVNAKGW-UHFFFAOYSA-N

> <FORMULA>
C15H18ClN3O

> <MOLECULAR_WEIGHT>
291.78

> <EXACT_MASS>
291.1138399

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.97447845743878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-methoxy-4-methyl-1,4,6-triazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-5,9(16),10(15),11,13-pentaene hydrochloride

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.6101073003333342

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.947537764264936

> <JCHEM_POLAR_SURFACE_AREA>
29.76

> <JCHEM_REFRACTIVITY>
75.9461

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metralindole hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001789

> <NAME>
Metralindole hydrochloride

> <DRUG_DRUGBANK_ID>
DB09306

> <DRUG_NAME>
Metralindole

> <CAS_NUMBER>
53734-79-5

> <UNII>
M15TM76Y3L

$$$$