86676119
  -OEChem-12152013153D

 33 35  0     0  0  0  0  0  0999 V2000
    3.8733   -0.7129    2.5304 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    5.0405   -0.0016 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -0.6252    0.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559   -2.6700    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -0.7450   -0.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -2.9581    0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157   -2.2511    0.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -1.3796   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -0.3724    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -1.1634   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    1.0323    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -1.0576   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -1.0602    1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   -0.8505   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    1.7107   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768    1.7082    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -0.8529    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    3.0646   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    3.0621    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -0.7319   -2.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    3.7402    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425   -1.9279    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038   -1.1345   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -1.1395    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    1.1985   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    1.1942    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    3.5929   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993    3.5885    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    0.1155   -3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231   -0.5706   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -1.6478   -3.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -1.5086    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983   -3.2214    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6 22  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  2  0  0  0  0
 16 26  1  0  0  0  0
 18 21  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16192

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(Cl)=CC(=C1)C1=NN=C(N)N=C1C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)

> <INCHI_KEY>
NCWQLHHDGDXIJN-UHFFFAOYSA-N

> <FORMULA>
C15H11ClFN5

> <MOLECULAR_WEIGHT>
315.74

> <EXACT_MASS>
315.0687012

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00011062071256968476

> <JCHEM_AVERAGE_POLARIZABILITY>
29.962986016176576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-chloro-6-methylpyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.8665984793333337

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.872321355684981

> <JCHEM_PKA_STRONGEST_BASIC>
3.0445117314861494

> <JCHEM_POLAR_SURFACE_AREA>
77.58

> <JCHEM_REFRACTIVITY>
85.27750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$