HRM
  Mrv2104 06072104262D          

 16 18  0  0  0  0            999 V2000
    2.0116   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087    0.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.6831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    0.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -0.7128    0.0000 C   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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000830

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C2C(NC3=C2C=CN=C3C)=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>
212.252

> <EXACT_MASS>
212.094963014

> <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>
harmine

> <JCHEM_VEBER_RULE>
1

$$$$