Mrv2104 05032310232D          

 14 15  0  0  0  0            999 V2000
   -2.7902   -0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911   -1.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -0.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    0.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    0.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -0.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395   -0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  8  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002949

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]C(=O)C1=CNC2=C1C=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3

> <INCHI_KEY>
TUWARWGEOHQXCO-UHFFFAOYSA-N

> <FORMULA>
C10H9NO2

> <MOLECULAR_WEIGHT>
175.187

> <EXACT_MASS>
175.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6131190053892214e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
18.03639557050432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-1H-indole-3-carbaldehyde

> <JCHEM_LOGP>
1.626838888

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.792329548535987

> <JCHEM_PKA_STRONGEST_BASIC>
-4.829263656926233

> <JCHEM_POLAR_SURFACE_AREA>
42.09

> <JCHEM_REFRACTIVITY>
50.191700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-indol-3-aldehyde

> <JCHEM_VEBER_RULE>
0

$$$$