
 CHEMBL3799529

 57 60  0  0  0  0  0  0  0  0999 V2000
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    7.8026   12.1297   -1.4690 F   0  0  0  0  0
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   12.6153    1.1623   -0.0142 N   0  0  0  0  0
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   10.4359    1.8602    1.0455 C   0  0  0  0  0
    4.4826   -1.2457   -1.3840 H   0  0  0  0  0
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    5.5186   -1.0583   -2.8130 H   0  0  0  0  0
    6.4086   -1.3933    0.0990 H   0  0  0  0  0
    8.1558   -1.3433   -2.4204 H   0  0  0  0  0
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    7.6739    0.7137   -0.3427 H   0  0  0  0  0
    3.6938    3.6939   -0.0967 H   0  0  0  0  0
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    6.2266    9.8392   -1.6795 H   0  0  0  0  0
    6.3521    7.3970   -1.6377 H   0  0  0  0  0
   11.3752    4.0935   -1.3535 H   0  0  0  0  0
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   13.1495    2.3601   -1.6557 H   0  0  0  0  0
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    9.9598    1.9781    2.0269 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3799529

>  <PubChem CID>
127047680

>  <Formula>
C22H25F3N4O2S

>  <Molecular Weight>
466.523000

>  <IUPAC Name>
1-(2-methylpropylsulfonyl)-6-piperazin-1-yl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CS(=O)(=O)N1C=CC2=C1N=C(C=C2C3=CC=C(C=C3)C(F)(F)F)N4CCNCC4

>  <Isomeric SMILES>
CC(C)CS(=O)(=O)N1C=CC2=C1N=C(C=C2C3=CC=C(C=C3)C(F)(F)F)N4CCNCC4

>  <InChI Std. ID>
InChI=1S/C22H25F3N4O2S/c1-15(2)14-32(30,31)29-10-7-18-19(16-3-5-17(6-4-16)22(23,24)25)13-20(27-21(18)29)28-11-8-26-9-12-28/h3-7,10,13,15,26H,8-9,11-12,14H2,1-2H3

>  <InChI Key>
CRZWHAXESOORIJ-UHFFFAOYSA-N

