Mrv2104 05032310172D          

 12 13  0  0  0  0            999 V2000
   -2.6116    1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126    0.2476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504    2.5384    0.0000 H   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
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002948

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H

> <INCHI_KEY>
OLNJUISKUQQNIM-UHFFFAOYSA-N

> <FORMULA>
C9H7NO

> <MOLECULAR_WEIGHT>
145.161

> <EXACT_MASS>
145.052763849

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.8654289570167483e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
14.99560484065321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.7845101536666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.542810230152925

> <JCHEM_PKA_STRONGEST_BASIC>
-7.253462701456542

> <JCHEM_POLAR_SURFACE_AREA>
32.86

> <JCHEM_REFRACTIVITY>
43.728500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
indole-3-carboxaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$