
 CHEMBL563068

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.0397   -0.2397   -0.3095 C   0  0  0  0  0
    2.4196   -0.3977    0.2600 C   0  0  0  0  0
    3.0667    0.7221    0.6401 N   0  0  0  0  0
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    6.7780    0.4919    2.5476 C   0  0  0  0  0
    6.1320    1.7092    2.4076 C   0  0  0  0  0
    4.9348    1.7897    1.6867 C   0  0  0  0  0
    4.3081    2.9961    1.4393 O   0  0  0  0  0
    5.1365    4.1338    1.1894 C   0  0  0  0  0
    5.0946    4.5215   -0.2726 C   0  0  0  0  0
    6.0142    3.9752   -1.1880 C   0  0  0  0  0
    5.9746    4.3815   -2.5190 C   0  0  0  0  0
    5.1023    5.2850   -3.0095 N   0  0  0  0  0
    4.2247    5.8035   -2.1224 C   0  0  0  0  0
    4.1606    5.4514   -0.7708 C   0  0  0  0  0
    2.9158    6.2577    0.2639 S   0  0  0  0  0
    2.5799    7.5285   -0.4634 O   0  0  0  0  0
    1.5694    5.0735   -0.0264 C   0  0  0  0  0
    0.3042    5.6020    0.6163 C   0  0  0  0  0
    0.0927    5.3560    1.8085 O   0  0  0  0  0
   -0.5773    6.3660   -0.1410 N   0  0  0  0  0
   -0.4799    6.5907   -1.5761 C   0  0  0  0  0
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    7.2367    2.8416   -0.7452 Cl  0  0  0  0  0
    4.2583   -1.7866    0.9165 C   0  0  0  0  0
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    4.8452   -3.1378    0.9918 C   0  0  0  0  0
    5.3467   -3.8370    2.0771 C   0  0  0  0  0
    5.8098   -5.0590    1.5641 C   0  0  0  0  0
    5.5947   -5.1670    0.2542 N   0  0  0  0  0
    5.0056   -3.9997   -0.0756 N   0  0  0  0  0
    4.6161   -3.7959   -1.4531 C   0  0  0  0  0
    0.3210   -0.8303    0.2680 H   0  0  0  0  0
    1.0222   -0.5732   -1.3517 H   0  0  0  0  0
    0.7219    0.8071   -0.2776 H   0  0  0  0  0
    6.7495   -1.5850    2.1200 H   0  0  0  0  0
    7.7289    0.4317    3.0706 H   0  0  0  0  0
    6.5848    2.5802    2.8684 H   0  0  0  0  0
    6.1765    4.0355    1.5106 H   0  0  0  0  0
    4.7539    4.9463    1.8159 H   0  0  0  0  0
    6.6771    3.9864   -3.2485 H   0  0  0  0  0
    3.5505    6.5463   -2.5445 H   0  0  0  0  0
    1.8311    4.1288    0.4619 H   0  0  0  0  0
    1.4459    4.8593   -1.0886 H   0  0  0  0  0
    0.5316    6.4572   -1.9576 H   0  0  0  0  0
   -0.7927    7.6142   -1.8048 H   0  0  0  0  0
   -1.1489    5.8861   -2.0790 H   0  0  0  0  0
   -1.7153    6.8525    1.5817 H   0  0  0  0  0
   -2.6203    6.1815    0.2019 H   0  0  0  0  0
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    2.4059   -2.5300    0.0735 H   0  0  0  0  0
    5.3893   -3.4995    3.1032 H   0  0  0  0  0
    6.2925   -5.8747    2.0868 H   0  0  0  0  0
    3.5471   -4.0102   -1.5372 H   0  0  0  0  0
    5.1786   -4.4815   -2.0934 H   0  0  0  0  0
    4.8337   -2.7669   -1.7436 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
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  2 28  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 27  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
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  8 40  1  0  0  0
  9 10  1  0  0  0
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 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL563068

>  <PubChem CID>
44190754

>  <Formula>
C24H24ClN5O3S

>  <Molecular Weight>
497.998000

>  <IUPAC Name>
2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-3-yl]sulfinyl-N,N-dimethylacetamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=NC=C3S(=O)CC(=O)N(C)C)Cl)C(=C1)C4=CC=NN4C

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=NC=C3S(=O)CC(=O)N(C)C)Cl)C(=C1)C4=CC=NN4C

>  <InChI Std. ID>
InChI=1S/C24H24ClN5O3S/c1-15-10-17(20-8-9-27-30(20)4)16-6-5-7-21(24(16)28-15)33-13-18-19(25)11-26-12-22(18)34(32)14-23(31)29(2)3/h5-12H,13-14H2,1-4H3

>  <InChI Key>
AKQIOWLUWYTOHI-UHFFFAOYSA-N

