
 CHEMBL3932155

 57 59  0  0  0  0  0  0  0  0999 V2000
    8.1040   -2.5829   -0.6601 C   0  0  0  0  0
    7.6566   -2.9737   -2.0698 C   0  0  0  0  0
    6.1602   -3.2922   -2.1334 C   0  0  0  0  0
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    7.9791   -1.8891   -3.0997 C   0  0  0  0  0
    4.6463   -0.0426   -3.1969 C   0  0  0  0  0
    3.5148   -0.1376   -2.7123 O   0  0  0  0  0
    4.9149    1.0816   -4.2327 C   0  0  0  0  0
    5.8666    2.1554   -3.7018 C   0  0  0  0  0
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    6.0864    4.5780   -3.2406 N   0  0  0  0  0
    7.3449    5.0504   -3.5315 C   0  0  0  0  0
    7.6638    5.9041   -2.4991 C   0  0  0  0  0
    6.6435    5.9707   -1.5855 N   0  0  0  0  0
    5.7068    5.1810   -2.0724 C   0  0  0  0  0
    4.4530    4.9544   -1.4209 N   0  0  0  0  0
    4.4867    4.6601   -0.2201 O   0  0  0  0  0
    3.4359    5.0255   -2.1243 O   0  0  0  0  0
    5.3561    0.3811   -5.4502 N   0  0  0  0  0
    5.5310    1.0439   -6.9535 S   0  0  0  0  0
    6.3119    2.2511   -6.7981 O   0  0  0  0  0
    5.9551   -0.0356   -7.8123 O   0  0  0  0  0
    3.9223    1.5315   -7.5106 C   0  0  0  0  0
    3.8649    2.3787   -8.6214 C   0  0  0  0  0
    2.6298    2.8444   -9.0758 C   0  0  0  0  0
    1.4291    2.4691   -8.4450 C   0  0  0  0  0
    1.5231    1.6334   -7.3142 C   0  0  0  0  0
    2.7517    1.1331   -6.8687 C   0  0  0  0  0
    0.1006    1.1816   -6.4368 Cl  0  0  0  0  0
    0.2092    3.0908   -8.7881 N   0  0  0  0  0
    2.6131    3.8874  -10.4565 Cl  0  0  0  0  0
    9.1822   -2.3916   -0.6381 H   0  0  0  0  0
    7.8966   -3.3945    0.0456 H   0  0  0  0  0
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    8.2128   -3.8794   -2.3444 H   0  0  0  0  0
    5.8932   -4.0306   -1.3687 H   0  0  0  0  0
    5.9453   -3.7552   -3.1060 H   0  0  0  0  0
    4.2412   -2.3387   -2.1431 H   0  0  0  0  0
    5.3532   -1.6398   -0.9676 H   0  0  0  0  0
    7.2961   -0.0192   -3.8331 H   0  0  0  0  0
    7.3238   -0.0883   -2.0760 H   0  0  0  0  0
    7.8504   -2.3142   -4.1038 H   0  0  0  0  0
    9.0301   -1.5862   -3.0222 H   0  0  0  0  0
    3.9337    1.5289   -4.4220 H   0  0  0  0  0
    6.8817    2.0356   -4.0957 H   0  0  0  0  0
    5.9428    2.0642   -2.6099 H   0  0  0  0  0
    4.3130    3.6786   -3.8537 H   0  0  0  0  0
    5.5541    3.8278   -5.0768 H   0  0  0  0  0
    7.8938    4.7416   -4.4119 H   0  0  0  0  0
    8.5777    6.4698   -2.3626 H   0  0  0  0  0
    5.4712   -0.6351   -5.4076 H   0  0  0  0  0
    4.7802    2.6800   -9.1287 H   0  0  0  0  0
    2.7696    0.4534   -6.0222 H   0  0  0  0  0
   -0.6148    2.5704   -8.4953 H   0  0  0  0  0
    0.1687    3.4060   -9.7551 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  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
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 10 11  1  0  0  0
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 11 12  1  0  0  0
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M  CHG  2  18   1  20  -1
M  END

>  <Chemical Name>
CHEMBL3932155

>  <PubChem CID>
134138379

>  <Formula>
C19H24Cl2N6O5S

>  <Molecular Weight>
519.398000

>  <IUPAC Name>
4-amino-3,5-dichloro-N-[(2S)-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-/m0/s1

>  <InChI Key>
FVJCVTWWUJRNDE-INIZCTEOSA-N

