
 SCHEMBL1312281

 55 57  0  0  0  0  0  0  0  0999 V2000
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    4.6062   -0.0465   -3.3778 C   0  0  0  0  0
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    5.5372    2.2676   -3.4122 C   0  0  0  0  0
    5.9356    3.5040   -4.2161 C   0  0  0  0  0
    6.5027    4.5501   -3.3813 N   0  0  0  0  0
    7.7831    5.0254   -3.4141 C   0  0  0  0  0
    7.8402    6.0285   -2.4748 C   0  0  0  0  0
    6.5439    6.0812   -1.9314 C   0  0  0  0  0
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    5.9476    0.7090   -5.2909 N   0  0  0  0  0
    5.4419   -0.4794   -6.3942 S   0  0  0  0  0
    6.5547   -1.3868   -6.5336 O   0  0  0  0  0
    4.1069   -0.9231   -6.0689 O   0  0  0  0  0
    5.3051    0.4349   -7.9055 C   0  0  0  0  0
    6.1033    0.0990   -8.9986 C   0  0  0  0  0
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    2.9811    3.3596   -9.2939 Cl  0  0  0  0  0
    4.8738    2.5589  -11.5267 N   0  0  0  0  0
    6.9346    0.3350  -11.5415 Cl  0  0  0  0  0
   -0.7574   -1.8117   -4.1221 H   0  0  0  0  0
   -0.0955   -3.2053   -3.2599 H   0  0  0  0  0
    0.9229   -2.2960   -4.3845 H   0  0  0  0  0
   -0.2958   -1.2623   -1.7683 H   0  0  0  0  0
    1.6189   -2.8707   -1.4324 H   0  0  0  0  0
    1.8817   -1.2565   -0.7830 H   0  0  0  0  0
    3.9009   -1.9892   -1.8800 H   0  0  0  0  0
    3.0582   -2.3775   -3.3741 H   0  0  0  0  0
    2.3264    1.3466   -3.8540 H   0  0  0  0  0
    2.0347   -0.1738   -4.7027 H   0  0  0  0  0
    0.8939    0.7850   -2.0392 H   0  0  0  0  0
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    4.0680    1.5465   -4.8260 H   0  0  0  0  0
    6.4167    1.8895   -2.8726 H   0  0  0  0  0
    4.8099    2.5471   -2.6372 H   0  0  0  0  0
    5.0705    3.9400   -4.7272 H   0  0  0  0  0
    6.6864    3.2555   -4.9746 H   0  0  0  0  0
    8.5286    4.6255   -4.0878 H   0  0  0  0  0
    8.6964    6.6388   -2.2214 H   0  0  0  0  0
    6.1662    6.7373   -1.1580 H   0  0  0  0  0
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    3.9724    3.0118  -11.6603 H   0  0  0  0  0
    5.2090    2.0720  -12.3554 H   0  0  0  0  0
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  2  7  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
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  5  6  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1312281

>  <PubChem CID>
58509238

>  <Formula>
C19H25Cl2N5O3S

>  <Molecular Weight>
474.401000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CCN(CC1)C(=O)C(CCN2C=CC=N2)NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <Isomeric SMILES>
CC1CCN(CC1)C(=O)C(CCN2C=CC=N2)NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <InChI Std. ID>
InChI=1S/C19H25Cl2N5O3S/c1-13-3-8-25(9-4-13)19(27)17(5-10-26-7-2-6-23-26)24-30(28,29)14-11-15(20)18(22)16(21)12-14/h2,6-7,11-13,17,24H,3-5,8-10,22H2,1H3

>  <InChI Key>
CFQHZPAYYUFZES-UHFFFAOYSA-N

