9547940
  -OEChem-10051720533D

 34 36  0     0  0  0  0  0  0999 V2000
    0.2520    0.7512    0.1254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8884   -0.0401   -0.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    2.0337   -0.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -0.2610    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    0.2323    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -1.1588    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -1.4555    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -0.0029    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    0.8812    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    0.1165   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -1.9427    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092    0.0831    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -1.3073    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    0.1286    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    0.3667   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -0.0177   -2.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    0.3786    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359    0.4976    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    0.7163   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    1.7383    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -2.4403    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020    1.9655    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -3.0274    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -1.9554    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    0.0391    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3019    0.4625   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    0.7470   -2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259    0.1082   -3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -1.0112   -2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    0.4806    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033    0.6923    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7921    0.4206   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099   -1.0520   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054    2.2864   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 20  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  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 21  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>
DB06918

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$