Mrv1909 02092022472D          

 16 18  0  0  0  0            999 V2000
    2.1701   -0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    0.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494    0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672    1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505    0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -0.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056   -0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
  8 10  1  0  0  0  0
 13 11  2  0  0  0  0
  1 11  1  0  0  0  0
 13 12  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6  5  2  0  0  0  0
  3  4  2  0  0  0  0
  2  1  2  0  0  0  0
  7  8  2  0  0  0  0
  7  6  1  0  0  0  0
  2  3  1  0  0  0  0
  1 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07919

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1)C1=C(N2)C(C)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3

> <INCHI_KEY>
BXNJHAXVSOCGBA-UHFFFAOYSA-N

> <FORMULA>
C13H12N2O

> <MOLECULAR_WEIGHT>
212.2472

> <EXACT_MASS>
212.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.12473357134815825

> <JCHEM_AVERAGE_POLARIZABILITY>
23.45017546276286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
1.8469121656666667

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.542985998251853

> <JCHEM_PKA_STRONGEST_BASIC>
6.153844207655581

> <JCHEM_POLAR_SURFACE_AREA>
37.91

> <JCHEM_REFRACTIVITY>
62.370000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azoxystrobin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07919

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Harmine

> <SYNONYMS>
Banisterine; Leucoharmine; Telepathine; Yageine; Yajeine

$$$$