Mrv1533004261507472D          

 19 22  0  0  0  0            999 V2000
   -0.0088   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -0.5127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    0.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -0.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580   -0.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100   -0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -2.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09306

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3O/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

> <INCHI_KEY>
GVXBHSBKKJRBMS-UHFFFAOYSA-N

> <FORMULA>
C15H17N3O

> <MOLECULAR_WEIGHT>
255.321

> <EXACT_MASS>
255.137162179

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.92907089569768

> <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

> <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>
8.947537764264935

> <JCHEM_POLAR_SURFACE_AREA>
29.759999999999998

> <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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09306

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Metralindole

> <SYNONYMS>
Incasan; Inkazan; Metralindole

> <SALTS>
Metralindole hydrochloride

$$$$