
 SB-269970

 52 54  0  0  0  0  0  0  0  0999 V2000
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    1.9913    3.5465   -5.2789 C   0  0  0  0  0
    2.5863    2.1360   -5.3917 C   0  0  0  0  0
    4.1054    2.1532   -5.5778 C   0  0  0  0  0
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    4.3220    4.3008   -4.5270 C   0  0  0  0  0
    2.8075    4.4093   -4.3043 C   0  0  0  0  0
    4.7820    2.3074   -3.2070 C   0  0  0  0  0
    5.4017    0.9055   -3.1013 C   0  0  0  0  0
    6.8896    0.8384   -3.4629 C   0  0  0  0  0
    7.7480    1.6483   -2.4786 C   0  0  0  0  0
    9.0178    0.8376   -2.3479 C   0  0  0  0  0
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    7.3697   -0.5903   -3.3161 N   0  0  0  0  0
    7.7716   -1.4175   -4.7638 S   0  0  0  0  0
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    8.1596   -2.7657   -4.4074 O   0  0  0  0  0
    6.2283   -1.5456   -5.6231 C   0  0  0  0  0
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    4.8585   -1.1039   -7.5578 C   0  0  0  0  0
    3.8067   -1.8005   -6.9592 C   0  0  0  0  0
    3.9791   -2.3758   -5.7031 C   0  0  0  0  0
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    2.9223   -3.0452   -5.1616 O   0  0  0  0  0
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    2.8460    4.3586   -7.1285 H   0  0  0  0  0
    0.9714    3.4553   -4.8831 H   0  0  0  0  0
    2.1235    1.5936   -6.2251 H   0  0  0  0  0
    2.3360    1.5677   -4.4875 H   0  0  0  0  0
    4.4779    1.1288   -5.6274 H   0  0  0  0  0
    4.3468    2.5806   -6.5598 H   0  0  0  0  0
    4.8487    4.8814   -3.7596 H   0  0  0  0  0
    4.5837    4.7813   -5.4786 H   0  0  0  0  0
    2.5693    4.1041   -3.2779 H   0  0  0  0  0
    2.5028    5.4599   -4.3825 H   0  0  0  0  0
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    9.6643    0.9971   -3.2183 H   0  0  0  0  0
    9.5850    1.0831   -1.4456 H   0  0  0  0  0
    9.2768   -1.3077   -2.5503 H   0  0  0  0  0
    8.0725   -0.8382   -1.3465 H   0  0  0  0  0
    6.8938   -0.4280   -7.3579 H   0  0  0  0  0
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    3.1993   -3.4378   -4.3168 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SB-269970

>  <PubChem CID>
6604889

>  <Formula>
C18H28N2O3S

>  <Molecular Weight>
352.493000

>  <IUPAC Name>
3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonylphenol

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCN(CC1)CCC2CCCN2S(=O)(=O)C3=CC=CC(=C3)O

>  <Isomeric SMILES>
CC1CCN(CC1)CC[C@H]2CCCN2S(=O)(=O)C3=CC=CC(=C3)O

>  <InChI Std. ID>
InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1

>  <InChI Key>
HWKROQUZSKPIKQ-MRXNPFEDSA-N

