9547945
  -OEChem-10051721163D

 34 36  0     0  0  0  0  0  0999 V2000
    0.4964    1.1900   -0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9015    0.3277    0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221   -1.8251   -0.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    0.0036   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -0.4082   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    0.9688   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325   -1.0044   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -0.0603   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -0.9097   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -0.2077    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    1.8730    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -0.0169   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210    1.3526    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    0.0276   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536   -0.2673    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -0.3055    2.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -0.0319   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928   -0.1792   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8069   -0.5270   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -2.0594   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    2.0994    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -1.9805   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    2.9394    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273    2.0727    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    0.1428   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -0.3819    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -1.1808    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -0.4122    3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    0.5981    2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    0.0366   -2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765   -0.2254   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8442   -0.0482    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286    1.3329    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354   -1.9863   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 19  2  0  0  0  0
  3 34  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08184

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YOZKTHGEOJHIDP-UHFFFAOYSA-N/SDF?record_type=3d

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

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

> <INCHI_KEY>
YOZKTHGEOJHIDP-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>
0.9999388449998609

> <JCHEM_AVERAGE_POLARIZABILITY>
28.79842234958815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-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>
14.96177055791112

> <JCHEM_PKA_STRONGEST_BASIC>
11.213618967643603

> <JCHEM_POLAR_SURFACE_AREA>
65.66

> <JCHEM_REFRACTIVITY>
88.8719

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$