
 CHEMBL3950532

 54 56  0  0  0  0  0  0  0  0999 V2000
    9.4667   -3.7496   -4.3365 C   0  0  0  0  0
    8.7566   -3.0068   -3.2027 C   0  0  0  0  0
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    5.3012   -0.9257   -3.5582 C   0  0  0  0  0
    4.2808   -1.4815   -3.1309 O   0  0  0  0  0
    5.3480    0.6097   -3.5541 C   0  0  0  0  0
    4.7308    1.0790   -4.8821 C   0  0  0  0  0
    4.6632    2.5980   -5.0489 C   0  0  0  0  0
    5.9340    3.2830   -5.0921 N   0  0  0  0  0
    6.1624    4.6079   -4.8700 C   0  0  0  0  0
    7.5167    4.7401   -5.0546 C   0  0  0  0  0
    8.0501    3.5307   -5.4001 N   0  0  0  0  0
    7.0634    2.6461   -5.4471 N   0  0  0  0  0
    4.4951    1.1334   -2.4313 N   0  0  0  0  0
    5.1508    1.0012   -0.8653 S   0  0  0  0  0
    6.5964    0.9970   -0.9729 O   0  0  0  0  0
    4.4486    1.9592   -0.0384 O   0  0  0  0  0
    4.6240   -0.5962   -0.3120 C   0  0  0  0  0
    5.5665   -1.5575    0.0544 C   0  0  0  0  0
    5.1314   -2.8399    0.3931 C   0  0  0  0  0
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    2.8412   -2.1766    0.0400 C   0  0  0  0  0
    3.2563   -0.8832   -0.2734 C   0  0  0  0  0
    1.1429   -2.5096    0.0137 Cl  0  0  0  0  0
    3.3329   -4.4750    0.7444 N   0  0  0  0  0
    6.3238   -4.0076    0.8560 Cl  0  0  0  0  0
    9.5499   -4.8163   -4.1009 H   0  0  0  0  0
   10.4817   -3.3622   -4.4744 H   0  0  0  0  0
    8.9383   -3.6579   -5.2896 H   0  0  0  0  0
    9.3480   -3.1765   -2.2933 H   0  0  0  0  0
    9.6903   -1.1193   -3.7728 H   0  0  0  0  0
    8.4702   -0.9855   -2.5092 H   0  0  0  0  0
    7.6201   -0.0178   -4.6108 H   0  0  0  0  0
    7.8989   -1.5148   -5.4750 H   0  0  0  0  0
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    6.5713   -3.5076   -4.9965 H   0  0  0  0  0
    7.0096   -3.2299   -1.9788 H   0  0  0  0  0
    7.3669   -4.6678   -2.9255 H   0  0  0  0  0
    6.3576    0.9957   -3.4279 H   0  0  0  0  0
    3.7064    0.6893   -4.9641 H   0  0  0  0  0
    5.2833    0.6380   -5.7217 H   0  0  0  0  0
    4.0715    3.0528   -4.2467 H   0  0  0  0  0
    4.1632    2.8315   -5.9966 H   0  0  0  0  0
    5.3821    5.3076   -4.6102 H   0  0  0  0  0
    8.1279    5.6265   -4.9664 H   0  0  0  0  0
    3.5855    0.6595   -2.4588 H   0  0  0  0  0
    6.6278   -1.3189    0.0618 H   0  0  0  0  0
    2.5227   -0.1160   -0.5078 H   0  0  0  0  0
    2.4259   -4.7285    0.3575 H   0  0  0  0  0
    4.0388   -5.1972    0.6179 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 15 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3950532

>  <PubChem CID>
134147604

>  <Formula>
C18H24Cl2N6O3S

>  <Molecular Weight>
475.389000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C18H24Cl2N6O3S/c1-12-2-6-25(7-3-12)18(27)16(4-8-26-9-5-22-24-26)23-30(28,29)13-10-14(19)17(21)15(20)11-13/h5,9-12,16,23H,2-4,6-8,21H2,1H3

>  <InChI Key>
JIGFQRQBGRUWAJ-UHFFFAOYSA-N

