14206105
  Mrv2104 04132316422D          

 21 22  0  0  0  0            999 V2000
    5.4362    2.1685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -1.6823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    0.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414   -1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   -1.0183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    0.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    0.5019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -2.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002872

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])N=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2S/c13-7-11-5-8-6-12-10-4-2-1-3-9(8)10/h1-4,6,12H,5H2

> <INCHI_KEY>
IUGVJHWSHLFGAU-UHFFFAOYSA-N

> <FORMULA>
C10H8N2S

> <MOLECULAR_WEIGHT>
188.25

> <EXACT_MASS>
188.04081944

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7346496268108703

> <JCHEM_AVERAGE_POLARIZABILITY>
20.185037392208855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.892885164333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.862933727862732

> <JCHEM_PKA_STRONGEST_BASIC>
0.4422605595605595

> <JCHEM_POLAR_SURFACE_AREA>
28.15

> <JCHEM_REFRACTIVITY>
57.02820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
1

$$$$