639097
  -OEChem-10051720593D

 22 23  0     0  0  0  0  0  0999 V2000
    5.2829    0.4729   -0.0700 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -0.4442    0.0807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -1.6859    0.3073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    1.7878   -0.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    0.8048   -0.1664 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -0.2293    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    0.4882   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -0.1871    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    1.0043    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -1.2456   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   -1.5213    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279    1.2216    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -1.0284   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834    0.2053   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0271    0.3570   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    1.7930    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -2.2143   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -2.3836    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    2.1786    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -1.8285   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883    2.4773   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    2.1177   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  3  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07291

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C(C=NN1C1=CC=C(Cl)C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2

> <INCHI_KEY>
WIWSALMJHPGFDY-UHFFFAOYSA-N

> <FORMULA>
C10H7ClN4

> <MOLECULAR_WEIGHT>
218.642

> <EXACT_MASS>
218.035923951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0757390070472073e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
21.274556387991943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.7795702416666666

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.031717150705964

> <JCHEM_POLAR_SURFACE_AREA>
67.63

> <JCHEM_REFRACTIVITY>
58.89980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$