Mrv2104 05032310122D          

 12 13  0  0  0  0            999 V2000
    1.3492    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    1.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -1.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002947

> <DATABASE_NAME>
phytohub

> <SMILES>
COCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO/c1-12-7-8-6-11-10-5-3-2-4-9(8)10/h2-6,11H,7H2,1H3

> <INCHI_KEY>
RJWLFBCRNXZXTJ-UHFFFAOYSA-N

> <FORMULA>
C10H11NO

> <MOLECULAR_WEIGHT>
161.204

> <EXACT_MASS>
161.084063978

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.53591256237311e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
18.01843336262963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(methoxymethyl)-1H-indole

> <JCHEM_LOGP>
1.9477845453333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.811555890684064

> <JCHEM_PKA_STRONGEST_BASIC>
-4.132813294249741

> <JCHEM_POLAR_SURFACE_AREA>
25.02

> <JCHEM_REFRACTIVITY>
48.7116

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(methoxymethyl)-1H-indole

> <JCHEM_VEBER_RULE>
1

$$$$