
 CHEMBL515070

 46 50  0  0  0  0  0  0  0  0999 V2000
    3.5848   -0.9625   -1.6055 C   0  0  0  0  0
    2.2408    0.0579   -1.0542 S   0  0  0  0  0
    1.2686    0.1575   -2.1262 O   0  0  0  0  0
    1.8513   -0.3995    0.2653 O   0  0  0  0  0
    2.9746    1.6638   -0.8747 C   0  0  0  0  0
    3.0982    2.2405    0.3877 C   0  0  0  0  0
    3.6947    3.5007    0.5134 C   0  0  0  0  0
    4.1688    4.2059   -0.6163 C   0  0  0  0  0
    4.0127    3.5927   -1.8747 C   0  0  0  0  0
    3.4155    2.3378   -2.0111 C   0  0  0  0  0
    4.7740    5.4769   -0.5051 N   0  0  0  0  0
    3.8556    6.5927   -0.2292 C   0  0  0  0  0
    4.6555    7.8880   -0.4216 C   0  0  0  0  0
    5.7079    7.4549   -1.3832 C   0  0  0  0  0
    6.5990    8.1630   -2.1844 C   0  0  0  0  0
    7.4529    7.4179   -3.0123 C   0  0  0  0  0
    7.3963    6.0329   -2.9741 C   0  0  0  0  0
    6.5548    5.3355   -2.1862 N   0  0  0  0  0
    5.7268    6.0544   -1.4098 C   0  0  0  0  0
    6.6969    9.5835   -2.2272 N   0  0  0  0  0
    6.0963   10.5271   -1.4246 C   0  0  0  0  0
    6.4599   11.7623   -1.9060 C   0  0  0  0  0
    7.3215   11.4927   -2.9857 C   0  0  0  0  0
    7.4842   10.1763   -3.1648 N   0  0  0  0  0
    7.9894   12.5446   -3.8341 C   0  0  0  0  0
    7.7826   13.8333   -3.6310 N   0  0  0  0  0
    8.5063   14.5721   -4.5457 C   0  0  0  0  0
    9.2637   13.8430   -5.4355 C   0  0  0  0  0
    9.0628   12.1692   -5.1269 S   0  0  0  0  0
    3.8763    4.1222    2.1217 Cl  0  0  0  0  0
    4.3874   -0.9224   -0.8686 H   0  0  0  0  0
    3.9308   -0.6075   -2.5776 H   0  0  0  0  0
    3.2154   -1.9854   -1.6986 H   0  0  0  0  0
    2.7441    1.7168    1.2728 H   0  0  0  0  0
    4.3553    4.1001   -2.7744 H   0  0  0  0  0
    3.2997    1.9066   -3.0031 H   0  0  0  0  0
    3.4330    6.5600    0.7799 H   0  0  0  0  0
    3.0158    6.5746   -0.9394 H   0  0  0  0  0
    5.1115    8.2059    0.5216 H   0  0  0  0  0
    4.0000    8.6681   -0.8163 H   0  0  0  0  0
    8.1719    7.8927   -3.6747 H   0  0  0  0  0
    8.0538    5.4318   -3.5960 H   0  0  0  0  0
    5.4826   10.2759   -0.5782 H   0  0  0  0  0
    6.1650   12.7301   -1.5242 H   0  0  0  0  0
    8.4461   15.6534   -4.5197 H   0  0  0  0  0
    9.9044   14.2006   -6.2285 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 29  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL515070

>  <PubChem CID>
44589256

>  <Formula>
C20H16ClN5O2S2

>  <Molecular Weight>
457.951000

>  <IUPAC Name>
2-[1-[1-(2-chloro-4-methylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)C1=CC(=C(C=C1)N2CCC3=C(C=CN=C32)N4C=CC(=N4)C5=NC=CS5)Cl

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC(=C(C=C1)N2CCC3=C(C=CN=C32)N4C=CC(=N4)C5=NC=CS5)Cl

>  <InChI Std. ID>
InChI=1S/C20H16ClN5O2S2/c1-30(27,28)13-2-3-18(15(21)12-13)25-9-5-14-17(4-7-22-19(14)25)26-10-6-16(24-26)20-23-8-11-29-20/h2-4,6-8,10-12H,5,9H2,1H3

>  <InChI Key>
ARKSLNIFOGBPCH-UHFFFAOYSA-N

