22M
  Mrv0541 02241213042D          

 19 21  0  0  0  0            999 V2000
    2.1301    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -0.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -1.5690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684    0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -0.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  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
M  END
> <DATABASE_ID>
DB06918

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC=C1C1=CC2=C(N1)C=C(C=C2)C(N)=N

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

> <INCHI_KEY>
ZRYXDGAKQGRHFG-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>
0.9999320339261242

> <JCHEM_AVERAGE_POLARIZABILITY>
28.784451401963242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-methylphenyl)-1H-indole-6-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>
14.549105378439254

> <JCHEM_PKA_STRONGEST_BASIC>
11.167858819515603

> <JCHEM_POLAR_SURFACE_AREA>
65.66

> <JCHEM_REFRACTIVITY>
88.87190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06918

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE

$$$$