
 CHEMBL3342852

 53 56  0  0  0  0  0  0  0  0999 V2000
    4.4180    1.7222    3.0584 C   0  0  0  0  0
    4.0580    1.1495    1.8096 O   0  0  0  0  0
    3.5541    1.9587    0.8193 C   0  0  0  0  0
    3.2856    3.3218    1.0661 C   0  0  0  0  0
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    2.4589    3.6173   -1.1596 C   0  0  0  0  0
    2.7146    2.2665   -1.4163 C   0  0  0  0  0
    3.3042    1.3909   -0.4685 C   0  0  0  0  0
    3.5661    0.0364   -0.8521 N   0  0  0  0  0
    4.2950   -0.8208    0.1158 C   0  0  0  0  0
    4.6610   -2.2268   -0.4202 C   0  0  0  0  0
    5.2874   -2.2505   -1.7635 N   0  0  0  0  0
    4.3177   -1.5900   -2.6577 C   0  0  0  0  0
    3.9466   -0.1406   -2.2786 C   0  0  0  0  0
    6.5991   -1.5718   -1.7306 C   0  0  0  0  0
    7.3501   -1.5140   -3.0638 C   0  0  0  0  0
    7.7373   -2.8546   -3.6310 C   0  0  0  0  0
    8.7981   -2.5263   -4.5359 O   0  0  0  0  0
    9.4384   -1.3712   -3.9612 C   0  0  0  0  0
    8.6182   -0.8642   -2.8920 O   0  0  0  0  0
    9.5631   -0.2843   -5.0309 C   0  0  0  0  0
   10.4543   -0.6859   -6.1954 C   0  0  0  0  0
   12.1496   -1.0346   -5.6487 S   0  0  0  0  0
   11.7724   -2.2909   -4.3933 C   0  0  0  0  0
   10.7861   -1.7702   -3.3608 C   0  0  0  0  0
    4.8497    0.9282    3.6756 H   0  0  0  0  0
    3.5382    2.1068    3.5838 H   0  0  0  0  0
    5.1827    2.4961    2.9354 H   0  0  0  0  0
    3.4771    3.7752    2.0327 H   0  0  0  0  0
    2.5603    5.1958    0.2906 H   0  0  0  0  0
    2.0213    4.2423   -1.9332 H   0  0  0  0  0
    2.4188    1.9139   -2.3986 H   0  0  0  0  0
    3.6658   -0.9884    0.9978 H   0  0  0  0  0
    5.2298   -0.3353    0.4198 H   0  0  0  0  0
    5.3174   -2.7294    0.3015 H   0  0  0  0  0
    3.7493   -2.8389   -0.4543 H   0  0  0  0  0
    4.6730   -1.6182   -3.6940 H   0  0  0  0  0
    3.3985   -2.1929   -2.6674 H   0  0  0  0  0
    4.7854    0.5228   -2.5243 H   0  0  0  0  0
    3.1060    0.1152   -2.9318 H   0  0  0  0  0
    7.2420   -2.0907   -1.0061 H   0  0  0  0  0
    6.5268   -0.5450   -1.3529 H   0  0  0  0  0
    6.7974   -0.9222   -3.8028 H   0  0  0  0  0
    8.1411   -3.5319   -2.8707 H   0  0  0  0  0
    6.9248   -3.3528   -4.1657 H   0  0  0  0  0
    8.5664   -0.0537   -5.4295 H   0  0  0  0  0
    9.9213    0.6495   -4.5771 H   0  0  0  0  0
   10.0581   -1.5648   -6.7147 H   0  0  0  0  0
   10.4951    0.1294   -6.9251 H   0  0  0  0  0
   12.7098   -2.5669   -3.8996 H   0  0  0  0  0
   11.3916   -3.1891   -4.8900 H   0  0  0  0  0
   10.6266   -2.5568   -2.6115 H   0  0  0  0  0
   11.2173   -0.9235   -2.8101 H   0  0  0  0  0
  1  2  1  0  0  0
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  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  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>
CHEMBL3342852

>  <PubChem CID>
118716698

>  <Formula>
C19H28N2O3S

>  <Molecular Weight>
364.504000

>  <IUPAC Name>
1-(1,4-dioxa-8-thiaspiro[4.5]decan-3-ylmethyl)-4-(2-methoxyphenyl)piperazine

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3COC4(O3)CCSCC4

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3COC4(O3)CCSCC4

>  <InChI Std. ID>
InChI=1S/C19H28N2O3S/c1-22-18-5-3-2-4-17(18)21-10-8-20(9-11-21)14-16-15-23-19(24-16)6-12-25-13-7-19/h2-5,16H,6-15H2,1H3

>  <InChI Key>
AKODHNGEOUFORT-UHFFFAOYSA-N

