
 CHEMBL3342855

 55 58  0  0  0  0  0  0  0  0999 V2000
    6.5963    0.8973   -6.1567 C   0  0  0  0  0
    5.6164    0.5622   -5.1850 O   0  0  0  0  0
    4.5604    1.4154   -4.9901 C   0  0  0  0  0
    4.4484    2.6417   -5.6678 C   0  0  0  0  0
    3.3898    3.5130   -5.4102 C   0  0  0  0  0
    2.4248    3.1695   -4.4753 C   0  0  0  0  0
    2.5215    1.9531   -3.7997 C   0  0  0  0  0
    3.5806    1.0488   -4.0309 C   0  0  0  0  0
    3.5697   -0.1351   -3.2527 N   0  0  0  0  0
    3.9820    0.1325   -1.8549 C   0  0  0  0  0
    3.8721   -1.1424   -0.9754 C   0  0  0  0  0
    4.5321   -2.3592   -1.5244 N   0  0  0  0  0
    3.9759   -2.5613   -2.8881 C   0  0  0  0  0
    4.1574   -1.3546   -3.8382 C   0  0  0  0  0
    5.9973   -2.1733   -1.5125 C   0  0  0  0  0
    6.8346   -3.3305   -2.0637 C   0  0  0  0  0
    6.6903   -4.6294   -1.3116 C   0  0  0  0  0
    7.8988   -5.3283   -1.6386 O   0  0  0  0  0
    8.8821   -4.2992   -1.8211 C   0  0  0  0  0
    8.2319   -3.0274   -1.9234 O   0  0  0  0  0
    9.6394   -4.5689   -3.1258 C   0  0  0  0  0
   10.3652   -5.9048   -3.1195 C   0  0  0  0  0
   11.5319   -6.0009   -1.7821 S   0  0  0  0  0
   11.9389   -7.3832   -1.6383 O   0  0  0  0  0
   12.5181   -4.9523   -1.9740 O   0  0  0  0  0
   10.5400   -5.5674   -0.3723 C   0  0  0  0  0
    9.8043   -4.2568   -0.5978 C   0  0  0  0  0
    7.3227    0.0792   -6.1907 H   0  0  0  0  0
    7.1355    1.8069   -5.8738 H   0  0  0  0  0
    6.1540    0.9871   -7.1540 H   0  0  0  0  0
    5.1830    2.9571   -6.4010 H   0  0  0  0  0
    3.3241    4.4598   -5.9396 H   0  0  0  0  0
    1.5961    3.8411   -4.2696 H   0  0  0  0  0
    1.7470    1.6915   -3.0817 H   0  0  0  0  0
    3.3400    0.8981   -1.4018 H   0  0  0  0  0
    5.0091    0.5171   -1.8328 H   0  0  0  0  0
    4.2622   -0.9283    0.0275 H   0  0  0  0  0
    2.8082   -1.3754   -0.8315 H   0  0  0  0  0
    4.4070   -3.4595   -3.3436 H   0  0  0  0  0
    2.9033   -2.7775   -2.7896 H   0  0  0  0  0
    5.2301   -1.2564   -4.0156 H   0  0  0  0  0
    3.6674   -1.5808   -4.7927 H   0  0  0  0  0
    6.3137   -2.0047   -0.4735 H   0  0  0  0  0
    6.3047   -1.2642   -2.0429 H   0  0  0  0  0
    6.6553   -3.4774   -3.1353 H   0  0  0  0  0
    6.6669   -4.4867   -0.2258 H   0  0  0  0  0
    5.8199   -5.2152   -1.6182 H   0  0  0  0  0
    8.9346   -4.5612   -3.9670 H   0  0  0  0  0
   10.3455   -3.7505   -3.3161 H   0  0  0  0  0
    9.6685   -6.7421   -3.0121 H   0  0  0  0  0
   10.9263   -6.0434   -4.0488 H   0  0  0  0  0
   11.2140   -5.4889    0.4861 H   0  0  0  0  0
    9.8459   -6.3936   -0.1888 H   0  0  0  0  0
    9.2135   -4.0306    0.2990 H   0  0  0  0  0
   10.5180   -3.4299   -0.7046 H   0  0  0  0  0
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  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3342855

>  <PubChem CID>
118716702

>  <Formula>
C19H28N2O5S

>  <Molecular Weight>
396.502000

>  <IUPAC Name>
3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8$l^{6}-thiaspiro[4.5]decane 8,8-dioxide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3COC4(O3)CCS(=O)(=O)CC4

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3COC4(O3)CCS(=O)(=O)CC4

>  <InChI Std. ID>
InChI=1S/C19H28N2O5S/c1-24-18-5-3-2-4-17(18)21-10-8-20(9-11-21)14-16-15-25-19(26-16)6-12-27(22,23)13-7-19/h2-5,16H,6-15H2,1H3

>  <InChI Key>
BQWXWYVQIVCGBP-UHFFFAOYSA-N

