Mrv1909 09142217342D          

 25 25  0  0  0  0            999 V2000
   -2.2564   -3.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    3.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    4.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    3.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    4.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -2.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    3.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -1.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    4.8872    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    5.2997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    1.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -2.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465   -2.9823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    1.4042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -5.2997    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  3  0  0  0  0
  5  3  2  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15  8  2  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  4  1  0  0  0  0
 17 11  2  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  3  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 12  2  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003231

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H10FN3S.2ClH/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;2*1H

> <INCHI_KEY>
NETHQDSSQKPGHM-UHFFFAOYSA-N

> <FORMULA>
C18H12Cl2FN3S

> <MOLECULAR_WEIGHT>
392.27

> <EXACT_MASS>
391.0113021

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3163186824504498e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
33.822529925688315

> <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 dihydrochloride

> <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>
81.717

> <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

> <DRUGBANK_ID>
DBSALT003231

> <NAME>
STX-107 dihydrochloride

> <DRUG_DRUGBANK_ID>
DB16943

> <DRUG_NAME>
STX-107

> <UNII>
70QU352PWM

$$$$