3902
  -OEChem-10051719273D

 33 35  0     0  0  0  0  0  0999 V2000
    0.0488    2.1750   -0.1529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    2.3578    1.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    4.2817    0.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9267   -2.4767    0.5053 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -2.6423    0.5551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    0.7872   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897    0.0797   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    0.0185   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -0.7463   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.2736   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366    0.2435    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -0.8858    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151    3.2701   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -1.4084   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -0.4229   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -0.4188    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -1.5821    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -1.2447    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -1.3506    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    3.6787    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -1.9243    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -2.0630    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.9843   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -0.8858   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    0.9960   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    0.8642    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518   -1.0792    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    3.3165   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -2.0496   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -0.2308   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -0.2844    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135   -2.3001    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    4.2190    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 20  2  0  0  0  0
  3 13  2  0  0  0  0
  3 20  1  0  0  0  0
  4 21  3  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  2  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01006

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H

> <INCHI_KEY>
HPJKCIUCZWXJDR-UHFFFAOYSA-N

> <FORMULA>
C17H11N5

> <MOLECULAR_WEIGHT>
285.3027

> <EXACT_MASS>
285.101445377

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.703801863213106e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.589094793110164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]benzonitrile

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.9354919133333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8872030284176107

> <JCHEM_POLAR_SURFACE_AREA>
78.28999999999999

> <JCHEM_REFRACTIVITY>
94.4741

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$