Mrv2104 10212319582D          

 19 22  0  0  0  0            999 V2000
   -4.0966    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    0.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    2.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914    2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052    1.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515    1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    1.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  9  2  0  0  0  0
  6  5  1  0  0  0  0
  5  7  2  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18  1  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001902

> <DATABASE_NAME>
phytohub

> <SMILES>
C(C1=CNC2=C1C=CC=C2)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2

> <INCHI_KEY>
VFTRKSBEFQDZKX-UHFFFAOYSA-N

> <FORMULA>
C17H14N2

> <MOLECULAR_WEIGHT>
246.313

> <EXACT_MASS>
246.115698459

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.7037868978103834e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
27.572905008145725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1H-indol-3-yl)methyl]-1H-indole

> <JCHEM_LOGP>
4.262563828999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.180528868983043

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.516569971636585

> <JCHEM_POLAR_SURFACE_AREA>
31.58

> <JCHEM_REFRACTIVITY>
77.96820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,3'-diindolylmethane

> <JCHEM_VEBER_RULE>
1

$$$$