Mrv1909 09142217312D          

 23 25  0  0  0  0            999 V2000
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    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270   -6.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0470   -5.8474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5817   -8.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -8.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -9.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8503  -12.8115    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010  -11.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624  -11.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829  -11.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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 22 23  3  0  0  0  0
M  END
> <DATABASE_ID>
DB16943

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16943

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
STX-107

> <SYNONYMS>
3-Fluoro-5-(5-((2-methylthiazol-4-yl)ethynyl)pyridin-2-yl)benzonitrile; 3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-yl]benzonitrile

> <SALTS>
STX-107 dihydrochloride

$$$$