16662948
  -OEChem-09142213313D

 33 35  0     0  0  0  0  0  0999 V2000
    7.5718    0.5388    1.0544 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860   -2.8665   -0.0378 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -0.7229    1.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9308   -0.2230   -0.7921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7001    2.8788   -0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   -0.2741   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -0.1533   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    0.8711   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -1.5365   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    0.5027   -1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201    0.7539   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174   -1.6536   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    0.5791   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.0052    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136   -0.5084   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -0.6285    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791    0.1870    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053   -0.0818   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    0.0684    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916    0.6326    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150   -0.4178   -1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506    0.1223    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369    1.9265   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    1.8589   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -2.4409   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    0.9450   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    1.0878   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8955   -0.6164   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -1.0961    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    0.9980    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230    0.4652   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9613   -1.1899   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9250   -0.8003   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  3  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16943

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(=CS1)C#CC1=CC=C(N=C1)C1=CC(=CC(F)=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H10FN3S/c1-12-22-17(11-23-12)4-2-13-3-5-18(21-10-13)15-6-14(9-20)7-16(19)8-15/h3,5-8,10-11H,1H3

> <INCHI_KEY>
SYOSUEIMOYEGKU-UHFFFAOYSA-N

> <FORMULA>
C18H10FN3S

> <MOLECULAR_WEIGHT>
319.36

> <EXACT_MASS>
319.057946671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3163186824504498e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
33.82262981023815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-5-{5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-yl}benzonitrile

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.076224394666665

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.146678254530222

> <JCHEM_POLAR_SURFACE_AREA>
49.57

> <JCHEM_REFRACTIVITY>
81.71700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$