
 CID 44433197

 48 52  0  0  0  0  0  0  0  0999 V2000
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    2.9063    2.4134   -3.3055 C   0  0  0  0  0
    3.0769    3.7662   -3.5373 C   0  0  0  0  0
    2.4817    4.4790   -2.4609 C   0  0  0  0  0
    1.9794    3.5190   -1.5839 C   0  0  0  0  0
    1.3477    3.7477   -0.4144 N   0  0  0  0  0
    1.2081    5.0590   -0.1235 C   0  0  0  0  0
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    6.3647    4.6815   -3.8188 C   0  0  0  0  0
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    7.5403    8.1622   -4.1205 S   0  0  0  0  0
    6.8803    3.0842   -3.9919 Cl  0  0  0  0  0
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    4.1266    7.7025   -5.2603 H   0  0  0  0  0
    6.0364    9.3826   -5.7047 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CID 44433197

>  <PubChem CID>
44433197

>  <Formula>
C18H20ClN5O2S2

>  <Molecular Weight>
437.961000

>  <IUPAC Name>
6-chloro-5-[1-(1-methylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonyl-7,7a-dihydroimidazo[2,1-b][1,3]thiazole

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CCCC(C1)N2C=C(C3=C2N=CC=C3)S(=O)(=O)C4=C(NC5N4C=CS5)Cl

>  <Isomeric SMILES>
CN1CCCC(C1)N2C=C(C3=C2N=CC=C3)S(=O)(=O)C4=C(NC5N4C=CS5)Cl

>  <InChI Std. ID>
InChI=1S/C18H20ClN5O2S2/c1-22-7-3-4-12(10-22)24-11-14(13-5-2-6-20-16(13)24)28(25,26)17-15(19)21-18-23(17)8-9-27-18/h2,5-6,8-9,11-12,18,21H,3-4,7,10H2,1H3

>  <InChI Key>
AGURDUIHGPJRCR-UHFFFAOYSA-N

