
 UNM000000883401

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    7.3791    8.1275    1.6700 C   0  0  0  0  0
    6.3396    8.9540    1.2091 C   0  0  0  0  0
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    8.4301    8.7276    2.3863 C   0  0  0  0  0
    9.7415    7.8126    3.0483 Cl  0  0  0  0  0
    8.9261    6.3705   -0.7955 S   0  0  0  0  0
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   10.3849    3.0944    1.1983 C   0  0  0  0  0
    9.5240    4.1128    0.7792 C   0  0  0  0  0
   12.5970    1.9034    1.1396 C   0  0  0  0  0
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    0.6448    5.5209   -5.9267 H   0  0  0  0  0
    3.1385    4.1015   -7.0403 H   0  0  0  0  0
    1.6141    3.3221   -6.6054 H   0  0  0  0  0
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    4.7394    5.7197    0.5040 H   0  0  0  0  0
    4.6040    3.2911   -0.2464 H   0  0  0  0  0
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M  END

>  <Chemical Name>
UNM000000883401

>  <PubChem CID>
5323270

>  <Formula>
C24H30ClNO4S

>  <Molecular Weight>
464.017000

>  <IUPAC Name>
ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1CCC(CC1)CN(CC2=CC=CC=C2Cl)S(=O)(=O)C3=CC=C(C=C3)C

>  <Isomeric SMILES>
CCOC(=O)C1CCC(CC1)CN(CC2=CC=CC=C2Cl)S(=O)(=O)C3=CC=C(C=C3)C

>  <InChI Std. ID>
InChI=1S/C24H30ClNO4S/c1-3-30-24(27)20-12-10-19(11-13-20)16-26(17-21-6-4-5-7-23(21)25)31(28,29)22-14-8-18(2)9-15-22/h4-9,14-15,19-20H,3,10-13,16-17H2,1-2H3

>  <InChI Key>
MGJOLVWNJNFVJQ-UHFFFAOYSA-N

