Mrv1718009151813072D          

 26 30  0  0  0  0            999 V2000
    2.2823   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    2.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857   -2.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -2.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    0.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    2.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    1.5397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    0.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -0.2772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    1.1272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    0.0876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  2  0  0  0  0
 14  9  1  0  0  0  0
 15  5  2  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 19  8  2  0  0  0  0
 19 15  1  0  0  0  0
 20 10  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 16  2  0  0  0  0
 24  1  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06314

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C=N1)C1=NN2C(SC3=CC=C4N=CC=CC4=C3)=NN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3

> <INCHI_KEY>
BCZUAADEACICHN-UHFFFAOYSA-N

> <FORMULA>
C18H13N7S

> <MOLECULAR_WEIGHT>
359.408

> <EXACT_MASS>
359.095314141

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
36.60400246892516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.18411083

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.259613422609892

> <JCHEM_POLAR_SURFACE_AREA>
73.79

> <JCHEM_REFRACTIVITY>
123.7361

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06314

> <SECONDARY_ACCESSION_NUMBERS>
DB08584

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SGX-523

> <SYNONYMS>
6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline

$$$$