
 SCHEMBL1076908

 57 59  0  0  0  0  0  0  0  0999 V2000
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    4.0455    3.7271   -0.3885 C   0  0  0  0  0
    5.1276    4.5735    0.1232 N   0  0  0  0  0
    6.4689    4.2912   -0.0048 C   0  0  0  0  0
    7.1878    5.3242    0.5551 C   0  0  0  0  0
    6.2522    6.2414    1.0864 C   0  0  0  0  0
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    1.2746    4.3612   -2.9843 N   0  0  0  0  0
   -0.1619    3.7340   -3.5941 S   0  0  0  0  0
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   -0.2064    2.3070   -3.3912 O   0  0  0  0  0
   -1.3798    4.4721   -2.5355 C   0  0  0  0  0
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   -4.1543    6.4116   -0.0033 N   0  0  0  0  0
   -4.5906    6.7974   -2.9788 Cl  0  0  0  0  0
    5.8282    4.6582   -2.9234 H   0  0  0  0  0
    7.1673    3.6263   -3.4087 H   0  0  0  0  0
    5.7358    2.9019   -2.6822 H   0  0  0  0  0
    5.7698    4.4102   -5.3408 H   0  0  0  0  0
    7.0458    2.2217   -5.3883 H   0  0  0  0  0
    5.6752    2.2990   -6.4886 H   0  0  0  0  0
    5.6360    0.1316   -5.3925 H   0  0  0  0  0
    5.7949    0.8565   -3.7980 H   0  0  0  0  0
    3.3812    1.0771   -5.6696 H   0  0  0  0  0
    3.4627    0.2107   -4.1403 H   0  0  0  0  0
    3.5023    3.5287   -5.7108 H   0  0  0  0  0
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    3.8384    4.8919   -2.2059 H   0  0  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1076908

>  <PubChem CID>
58509063

>  <Formula>
C21H25Cl2N5O3S

>  <Molecular Weight>
498.423000

>  <IUPAC Name>
4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CCCN(C1)C(=O)C(CCN2C=CC=C2C#N)NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <Isomeric SMILES>
CC1CCCN(C1)C(=O)C(CCN2C=CC=C2C#N)NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <InChI Std. ID>
InChI=1S/C21H25Cl2N5O3S/c1-14-4-2-8-28(13-14)21(29)19(6-9-27-7-3-5-15(27)12-24)26-32(30,31)16-10-17(22)20(25)18(23)11-16/h3,5,7,10-11,14,19,26H,2,4,6,8-9,13,25H2,1H3

>  <InChI Key>
STJFVBFBEPDAGK-UHFFFAOYSA-N

