24779724
  -OEChem-09151813073D

 39 43  0     0  0  0  0  0  0999 V2000
   -0.6283    1.1115    0.3182 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -0.9047    0.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -0.0550    0.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    1.8599   -0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -2.7418    0.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -1.6611    0.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    0.7942   -0.2335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5014    0.2765    0.7633 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -0.6531   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    0.1703   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -2.2783    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427   -0.5724    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -2.1376   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -2.8964   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    0.6245   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872    0.8613    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824    1.5404   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741    0.4662    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    0.8211   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639   -0.2350   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    0.7060    1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674    0.5109    1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    0.5802   -1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705    3.1878   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7381    0.3849   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2494    0.2397   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436   -2.5837   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -3.9764   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164    2.2973    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.9419   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -1.2299   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.7330    2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132    0.3917    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405    0.6975   -2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686    3.9229    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135    3.3568   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471    3.2499    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3804    0.3478   -2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3115    0.0844   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 20  2  0  0  0  0
  8 18  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06314

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$