23M
  Mrv0541 02241213052D          

 19 21  0  0  0  0            999 V2000
    0.9527   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    0.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -0.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -1.5451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06923

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC(=C1)C1=CC2=C(N1)C=CC(=C2)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3/c1-10-3-2-4-11(7-10)15-9-13-8-12(16(17)18)5-6-14(13)19-15/h2-9,19H,1H3,(H3,17,18)

> <INCHI_KEY>
KJUSXMYSVXZFDJ-UHFFFAOYSA-N

> <FORMULA>
C16H15N3

> <MOLECULAR_WEIGHT>
249.3104

> <EXACT_MASS>
249.126597495

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999388518942264

> <JCHEM_AVERAGE_POLARIZABILITY>
29.141334867540287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-methylphenyl)-1H-indole-5-carboximidamide

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.073124158333333

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.948549288466054

> <JCHEM_PKA_STRONGEST_BASIC>
11.213670341610436

> <JCHEM_POLAR_SURFACE_AREA>
65.66

> <JCHEM_REFRACTIVITY>
88.8719

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06923

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE

$$$$