
 CHEMBL462789

 44 48  0  0  0  0  0  0  0  0999 V2000
    2.2368   -1.0136   -0.7677 C   0  0  0  0  0
    1.8866    0.1300    0.0048 O   0  0  0  0  0
    2.6974    1.2202   -0.1481 C   0  0  0  0  0
    2.7076    2.1122    0.9213 C   0  0  0  0  0
    3.5174    3.2562    0.8911 C   0  0  0  0  0
    4.3186    3.5567   -0.2310 C   0  0  0  0  0
    4.2684    2.6489   -1.3042 C   0  0  0  0  0
    3.4713    1.4974   -1.2688 C   0  0  0  0  0
    5.1526    4.6905   -0.2870 N   0  0  0  0  0
    4.4950    6.0074   -0.3434 C   0  0  0  0  0
    5.6004    7.0499   -0.5648 C   0  0  0  0  0
    6.6340    6.2315   -1.2632 C   0  0  0  0  0
    7.7800    6.5964   -1.9681 C   0  0  0  0  0
    8.5527    5.5678   -2.5178 C   0  0  0  0  0
    8.1602    4.2515   -2.3084 C   0  0  0  0  0
    7.0716    3.8871   -1.6026 N   0  0  0  0  0
    6.3255    4.8799   -1.0912 C   0  0  0  0  0
    8.1785    7.9548   -2.1156 N   0  0  0  0  0
    9.2407    8.4464   -2.8468 C   0  0  0  0  0
    9.2580    9.8087   -2.6701 C   0  0  0  0  0
    8.1734   10.0762   -1.8130 C   0  0  0  0  0
    7.5145    8.9564   -1.4907 N   0  0  0  0  0
    7.7926   11.4461   -1.3134 C   0  0  0  0  0
    8.4594   12.5270   -1.6761 N   0  0  0  0  0
    7.9076   13.6399   -1.0724 C   0  0  0  0  0
    6.8283   13.3992   -0.2514 C   0  0  0  0  0
    6.4782   11.7223   -0.2359 S   0  0  0  0  0
    3.5408    4.2210    2.3317 Cl  0  0  0  0  0
    1.6260   -1.8516   -0.4186 H   0  0  0  0  0
    3.2885   -1.2842   -0.6234 H   0  0  0  0  0
    2.0118   -0.8575   -1.8271 H   0  0  0  0  0
    2.1038    1.8941    1.7985 H   0  0  0  0  0
    4.8591    2.8303   -2.1995 H   0  0  0  0  0
    3.4773    0.8465   -2.1368 H   0  0  0  0  0
    3.9287    6.2559    0.5583 H   0  0  0  0  0
    3.7923    6.0340   -1.1894 H   0  0  0  0  0
    5.9885    7.4165    0.3915 H   0  0  0  0  0
    5.2136    7.8778   -1.1648 H   0  0  0  0  0
    9.4595    5.7419   -3.0840 H   0  0  0  0  0
    8.7412    3.4261   -2.7114 H   0  0  0  0  0
    9.8897    7.8111   -3.4285 H   0  0  0  0  0
    9.9562   10.5186   -3.0919 H   0  0  0  0  0
    8.3376   14.6152   -1.2666 H   0  0  0  0  0
    6.2455   14.1058    0.3214 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
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 18 19  1  0  0  0
 18 22  1  0  0  0
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 23 24  2  0  0  0
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 26 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL462789

>  <PubChem CID>
44589238

>  <Formula>
C20H16ClN5OS

>  <Molecular Weight>
409.892000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC(=C(C=C1)N2CCC3=C(C=CN=C32)N4C=CC(=N4)C5=NC=CS5)Cl

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)N2CCC3=C(C=CN=C32)N4C=CC(=N4)C5=NC=CS5)Cl

>  <InChI Std. ID>
InChI=1S/C20H16ClN5OS/c1-27-13-2-3-18(15(21)12-13)25-9-5-14-17(4-7-22-19(14)25)26-10-6-16(24-26)20-23-8-11-28-20/h2-4,6-8,10-12H,5,9H2,1H3

>  <InChI Key>
BENNPSIFPJGMNT-UHFFFAOYSA-N

