
 CHEMBL552296

 54 57  0  0  0  0  0  0  0  0999 V2000
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    2.3600   -0.0492   -0.4637 C   0  0  0  0  0
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    4.4748    3.4450    0.1323 O   0  0  0  0  0
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    4.6691    5.2915   -1.4120 C   0  0  0  0  0
    4.0757    5.3155   -2.6839 C   0  0  0  0  0
    3.5224    6.5054   -3.1423 C   0  0  0  0  0
    3.5007    7.6590   -2.4378 N   0  0  0  0  0
    4.0538    7.6177   -1.2088 C   0  0  0  0  0
    4.6540    6.4872   -0.6495 C   0  0  0  0  0
    5.2621    6.5985    0.7270 C   0  0  0  0  0
    4.4852    5.8718    1.7293 N   0  0  0  0  0
    5.0700    5.8825    3.3007 S   0  0  0  0  0
    4.4213    4.7882    3.9841 O   0  0  0  0  0
    6.5102    5.9872    3.2378 O   0  0  0  0  0
    4.3967    7.4080    3.9239 C   0  0  0  0  0
    4.0162    3.9442   -3.7281 Cl  0  0  0  0  0
    4.1988   -1.3947    0.2979 C   0  0  0  0  0
    2.8887   -1.2970   -0.1796 C   0  0  0  0  0
    4.7771   -2.7429    0.4834 C   0  0  0  0  0
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    5.8464   -4.5728    1.1683 C   0  0  0  0  0
    5.4738   -4.8492   -0.0786 N   0  0  0  0  0
    4.8035   -3.7455   -0.4711 N   0  0  0  0  0
    4.2179   -3.7440   -1.7931 C   0  0  0  0  0
    0.5675   -0.8590   -1.3484 H   0  0  0  0  0
    0.8913    0.8342   -1.7458 H   0  0  0  0  0
    0.3016    0.3985   -0.1221 H   0  0  0  0  0
    6.7301   -1.0802    1.4216 H   0  0  0  0  0
    7.7868    1.0193    2.0449 H   0  0  0  0  0
    6.7029    3.1653    1.4937 H   0  0  0  0  0
    5.5327    3.3101   -1.6648 H   0  0  0  0  0
    6.2908    4.3127   -0.4474 H   0  0  0  0  0
    3.0672    6.5692   -4.1275 H   0  0  0  0  0
    4.0040    8.5607   -0.6678 H   0  0  0  0  0
    5.3243    7.6538    1.0208 H   0  0  0  0  0
    6.2914    6.2263    0.6818 H   0  0  0  0  0
    4.1628    4.9343    1.4585 H   0  0  0  0  0
    4.8322    8.2424    3.3715 H   0  0  0  0  0
    4.6615    7.4859    4.9803 H   0  0  0  0  0
    3.3108    7.3879    3.8135 H   0  0  0  0  0
    2.2768   -2.1822   -0.3226 H   0  0  0  0  0
    5.5690   -2.8432    2.5463 H   0  0  0  0  0
    6.4193   -5.3058    1.7201 H   0  0  0  0  0
    3.1346   -3.8364   -1.6896 H   0  0  0  0  0
    4.5946   -4.6027   -2.3588 H   0  0  0  0  0
    4.4914   -2.8207   -2.3057 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 34  1  0  0  0
  1 35  1  0  0  0
  2 26  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 25  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL552296

>  <PubChem CID>
44190941

>  <Formula>
C22H22ClN5O3S

>  <Molecular Weight>
471.960000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=NC=C3CNS(=O)(=O)C)Cl)C(=C1)C4=CC=NN4C

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=NC=C3CNS(=O)(=O)C)Cl)C(=C1)C4=CC=NN4C

>  <InChI Std. ID>
InChI=1S/C22H22ClN5O3S/c1-14-9-17(20-7-8-25-28(20)2)16-5-4-6-21(22(16)27-14)31-13-18-15(10-24-12-19(18)23)11-26-32(3,29)30/h4-10,12,26H,11,13H2,1-3H3

>  <InChI Key>
AMXRUHFKPMZRML-UHFFFAOYSA-N

