
 MLS002768222

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    4.6398    1.3626   -0.1770 C   0  0  0  0  0
    5.4707    2.5168    0.2261 N   0  0  0  0  0
    4.9390    3.4669    1.2153 C   0  0  0  0  0
    3.7008    4.2177    0.7844 C   0  0  0  0  0
    3.7985    5.3687   -0.0157 C   0  0  0  0  0
    2.6474    6.0762   -0.3747 C   0  0  0  0  0
    1.3936    5.6053    0.0193 C   0  0  0  0  0
    1.2838    4.4617    0.8062 C   0  0  0  0  0
    2.4325    3.7775    1.1955 C   0  0  0  0  0
    2.6230    7.2173   -1.1292 O   0  0  0  0  0
    3.7733    8.0482   -1.0171 C   0  0  0  0  0
    7.0640    2.6567   -0.3121 S   0  0  0  0  0
    7.2206    1.7459   -1.4231 O   0  0  0  0  0
    7.3471    4.0715   -0.4294 O   0  0  0  0  0
    8.1139    2.0568    1.0012 C   0  0  0  0  0
    9.5004    1.9725    0.8095 C   0  0  0  0  0
   10.3247    1.5495    1.8645 C   0  0  0  0  0
    9.7798    1.2167    3.1050 C   0  0  0  0  0
    8.4057    1.2958    3.2878 C   0  0  0  0  0
    7.5743    1.7077    2.2469 C   0  0  0  0  0
    7.6512    0.8548    4.9643 Br  0  0  0  0  0
   10.3893    2.4159   -0.8098 Br  0  0  0  0  0
    3.5717   -0.5954   -1.8924 H   0  0  0  0  0
    3.4575   -2.3195   -1.5545 H   0  0  0  0  0
    5.0438   -1.5840   -1.8422 H   0  0  0  0  0
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    5.1812    0.1553    1.5174 H   0  0  0  0  0
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    4.6304    1.3160   -1.2714 H   0  0  0  0  0
    5.7003    4.2020    1.5037 H   0  0  0  0  0
    4.7115    2.9230    2.1401 H   0  0  0  0  0
    4.7802    5.6920   -0.3523 H   0  0  0  0  0
    0.4979    6.1441   -0.2790 H   0  0  0  0  0
    0.3046    4.1090    1.1183 H   0  0  0  0  0
    2.3314    2.8911    1.8179 H   0  0  0  0  0
    3.5321    9.0119   -1.4768 H   0  0  0  0  0
    4.6204    7.6214   -1.5619 H   0  0  0  0  0
    4.0313    8.2358    0.0312 H   0  0  0  0  0
   11.4033    1.4834    1.7314 H   0  0  0  0  0
   10.4335    0.9023    3.9150 H   0  0  0  0  0
    6.5111    1.7500    2.4340 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS002768222

>  <PubChem CID>
45479956

>  <Formula>
C19H23Br2NO3S

>  <Molecular Weight>
505.265000

>  <IUPAC Name>
2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CCN(CC1=CC(=CC=C1)OC)S(=O)(=O)C2=C(C=CC(=C2)Br)Br

>  <Isomeric SMILES>
CC(C)CCN(CC1=CC(=CC=C1)OC)S(=O)(=O)C2=C(C=CC(=C2)Br)Br

>  <InChI Std. ID>
InChI=1S/C19H23Br2NO3S/c1-14(2)9-10-22(13-15-5-4-6-17(11-15)25-3)26(23,24)19-12-16(20)7-8-18(19)21/h4-8,11-12,14H,9-10,13H2,1-3H3

>  <InChI Key>
AALUXFPYXVFRCR-UHFFFAOYSA-N

