
 SB-357134

 45 47  0  0  0  0  0  0  0  0999 V2000
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    1.3678    0.4764    0.4668 O   0  0  0  0  0
    2.3504    1.4385    0.3752 C   0  0  0  0  0
    1.9357    2.7357   -0.0427 C   0  0  0  0  0
    2.9383    3.6981   -0.2377 C   0  0  0  0  0
    4.2881    3.3926   -0.0256 C   0  0  0  0  0
    4.6803    2.1267    0.3955 C   0  0  0  0  0
    3.7081    1.1481    0.5898 C   0  0  0  0  0
    5.4993    4.6516   -0.3269 S   0  0  0  0  0
    5.0579    5.8549    0.3395 O   0  0  0  0  0
    6.8110    4.0837   -0.0968 O   0  0  0  0  0
    5.3317    4.8457   -2.0185 N   0  0  0  0  0
    6.1607    5.8877   -2.5737 C   0  0  0  0  0
    5.7918    7.2225   -2.3783 C   0  0  0  0  0
    6.5955    8.2464   -2.8815 C   0  0  0  0  0
    7.7683    7.9536   -3.5714 C   0  0  0  0  0
    8.1319    6.6239   -3.7593 C   0  0  0  0  0
    7.3406    5.5853   -3.2679 C   0  0  0  0  0
    7.8630    3.7875   -3.5817 Br  0  0  0  0  0
    9.2614    6.3623   -4.4339 F   0  0  0  0  0
    6.0855   10.0490   -2.6294 Br  0  0  0  0  0
    0.5875    3.0312   -0.2698 N   0  0  0  0  0
   -0.3353    2.8305    0.8686 C   0  0  0  0  0
   -0.6777    4.1750    1.5542 C   0  0  0  0  0
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    0.1752    4.1021   -1.1936 C   0  0  0  0  0
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    1.9941   -0.3232    2.2915 H   0  0  0  0  0
    2.6836    4.7090   -0.5421 H   0  0  0  0  0
    5.7284    1.8868    0.5605 H   0  0  0  0  0
    4.0371    0.1557    0.8806 H   0  0  0  0  0
    5.5344    3.9420   -2.4568 H   0  0  0  0  0
    4.8798    7.4615   -1.8353 H   0  0  0  0  0
    8.4044    8.7395   -3.9674 H   0  0  0  0  0
    0.0574    2.1519    1.6330 H   0  0  0  0  0
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   -1.4344    3.9988    2.3268 H   0  0  0  0  0
    0.2098    4.5669    2.0664 H   0  0  0  0  0
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   -0.5944    6.1271   -1.1640 H   0  0  0  0  0
    0.7042    5.8614   -0.0115 H   0  0  0  0  0
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    0.9305    4.2978   -1.9637 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SB-357134

>  <PubChem CID>
6918553

>  <Formula>
C17H18Br2FN3O3S

>  <Molecular Weight>
523.215000

>  <IUPAC Name>
N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)NC2=CC(=CC(=C2Br)F)Br)N3CCNCC3

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)NC2=CC(=CC(=C2Br)F)Br)N3CCNCC3

>  <InChI Std. ID>
InChI=1S/C17H18Br2FN3O3S/c1-26-16-3-2-12(10-15(16)23-6-4-21-5-7-23)27(24,25)22-14-9-11(18)8-13(20)17(14)19/h2-3,8-10,21-22H,4-7H2,1H3

>  <InChI Key>
BLWHAZZXRHTFJE-UHFFFAOYSA-N

