
 CHEMBL3908983

 57 59  0  0  0  0  0  0  0  0999 V2000
    0.0645   -1.7561   -2.4085 C   0  0  0  0  0
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    1.2377    0.3539   -1.6359 C   0  0  0  0  0
    4.6298   -0.1226   -3.3086 C   0  0  0  0  0
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    7.5389    3.5626   -1.5255 C   0  0  0  0  0
    7.9683    4.7957   -1.1000 C   0  0  0  0  0
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    5.8719    5.0043   -1.4812 C   0  0  0  0  0
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    3.6461    4.9425   -2.0574 O   0  0  0  0  0
    5.1919    0.7053   -5.5856 N   0  0  0  0  0
    4.2123   -0.3302   -6.4953 S   0  0  0  0  0
    5.1052   -0.9776   -7.4354 O   0  0  0  0  0
    3.3435   -1.0812   -5.6216 O   0  0  0  0  0
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    2.3129    1.4573  -11.2525 Cl  0  0  0  0  0
    0.3087    3.0029   -9.5807 N   0  0  0  0  0
    0.1513    3.2262   -6.5603 Cl  0  0  0  0  0
   -0.8594   -1.1917   -2.5770 H   0  0  0  0  0
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    4.1764   -2.1572   -1.8162 H   0  0  0  0  0
    2.9100   -2.2830   -3.0294 H   0  0  0  0  0
    2.5078    1.5296   -2.8588 H   0  0  0  0  0
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    3.7943    1.6386   -4.3470 H   0  0  0  0  0
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    6.7519    1.6430   -3.6128 H   0  0  0  0  0
    5.5068    1.7905   -1.5072 H   0  0  0  0  0
    4.3212    2.8621   -2.2119 H   0  0  0  0  0
    8.0630    2.6254   -1.6615 H   0  0  0  0  0
    8.9695    5.0875   -0.8055 H   0  0  0  0  0
    6.1495    0.3410   -5.6154 H   0  0  0  0  0
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    3.9115    0.1332   -9.3500 H   0  0  0  0  0
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  1  2  1  0  0  0
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  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
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  8 10  1  0  0  0
  8  9  2  0  0  0
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M  CHG  2  18   1  20  -1
M  END

>  <Chemical Name>
CHEMBL3908983

>  <PubChem CID>
134132126

>  <Formula>
C19H24Cl2N6O5S

>  <Molecular Weight>
519.398000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1CCN(CC1)C(=O)C(CCN2C=CN=C2[N+](=O)[O-])NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <Isomeric SMILES>
CC1CCN(CC1)C(=O)[C@@H](CCN2C=CN=C2[N+](=O)[O-])NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <InChI Std. ID>
InChI=1S/C19H24Cl2N6O5S/c1-12-2-6-25(7-3-12)18(28)16(4-8-26-9-5-23-19(26)27(29)30)24-33(31,32)13-10-14(20)17(22)15(21)11-13/h5,9-12,16,24H,2-4,6-8,22H2,1H3/t16-/m1/s1

>  <InChI Key>
FVJCVTWWUJRNDE-MRXNPFEDSA-N

