
 SMR000060790

 63 66  0  0  0  0  0  0  0  0999 V2000
   -0.1117   -0.7608    0.0494 C   0  0  0  0  0
    0.1856   -2.2827    0.0372 C   0  0  0  0  0
    1.4262   -2.5821   -0.7182 N   0  0  0  0  0
    2.5762   -1.7261   -0.3651 C   0  0  0  0  0
    2.1778   -0.2346   -0.3791 C   0  0  0  0  0
    1.0204    0.0992    0.4832 N   0  0  0  0  0
    1.2820   -0.0843    1.9238 C   0  0  0  0  0
    2.4071    0.7852    2.5288 C   0  0  0  0  0
    2.2025    2.2858    2.2978 C   0  0  0  0  0
    0.9354    2.6597    2.8553 O   0  0  0  0  0
    0.4106    3.8277    2.3771 C   0  0  0  0  0
    1.1637    4.9026    1.8995 C   0  0  0  0  0
    0.5238    6.0683    1.4759 C   0  0  0  0  0
   -0.8696    6.1546    1.5435 C   0  0  0  0  0
   -1.6313    5.0733    1.9905 C   0  0  0  0  0
   -0.9831    3.9180    2.4264 C   0  0  0  0  0
   -1.6642    7.6671    1.0557 S   0  0  0  0  0
   -0.8285    8.2887    0.0519 O   0  0  0  0  0
   -3.0604    7.3883    0.7984 O   0  0  0  0  0
   -1.5523    8.5824    2.4854 N   0  0  0  0  0
   -1.5957   10.0656    2.3141 C   0  0  0  0  0
   -3.0371   10.5698    2.2242 C   0  0  0  0  0
   -3.7807   10.1945    3.3937 O   0  0  0  0  0
   -3.8308    8.7664    3.5197 C   0  0  0  0  0
   -2.4225    8.1662    3.6302 C   0  0  0  0  0
    2.4695    0.5290    3.9420 O   0  0  0  0  0
    1.6761   -3.9718   -0.7918 C   0  0  0  0  0
    2.5793   -4.6087    0.0805 C   0  0  0  0  0
    2.8158   -5.9858    0.0175 C   0  0  0  0  0
    2.1475   -6.7668   -0.9174 C   0  0  0  0  0
    1.2432   -6.1697   -1.7920 C   0  0  0  0  0
    1.0097   -4.7895   -1.7336 C   0  0  0  0  0
   -0.0937   -4.1284   -2.8967 Cl  0  0  0  0  0
   -0.3982   -0.4520   -0.9651 H   0  0  0  0  0
   -0.9915   -0.5632    0.6743 H   0  0  0  0  0
   -0.6777   -2.7870   -0.4115 H   0  0  0  0  0
    0.2736   -2.6522    1.0665 H   0  0  0  0  0
    2.9701   -1.9652    0.6282 H   0  0  0  0  0
    3.3828   -1.8779   -1.0926 H   0  0  0  0  0
    3.0439    0.3818   -0.1150 H   0  0  0  0  0
    1.9266    0.0542   -1.4089 H   0  0  0  0  0
    1.5053   -1.1298    2.1693 H   0  0  0  0  0
    0.3572    0.1342    2.4757 H   0  0  0  0  0
    3.3771    0.4836    2.1208 H   0  0  0  0  0
    2.2497    2.5042    1.2244 H   0  0  0  0  0
    2.9868    2.8411    2.8257 H   0  0  0  0  0
    2.2479    4.8663    1.8637 H   0  0  0  0  0
    1.1142    6.9058    1.1101 H   0  0  0  0  0
   -2.7165    5.1277    2.0225 H   0  0  0  0  0
   -1.5652    3.0783    2.7983 H   0  0  0  0  0
   -1.0135   10.3808    1.4435 H   0  0  0  0  0
   -1.1056   10.5030    3.1933 H   0  0  0  0  0
   -3.0413   11.6630    2.1716 H   0  0  0  0  0
   -3.5472   10.1895    1.3324 H   0  0  0  0  0
   -4.3974    8.5359    4.4276 H   0  0  0  0  0
   -4.3939    8.3552    2.6762 H   0  0  0  0  0
   -1.9407    8.5299    4.5462 H   0  0  0  0  0
   -2.4759    7.0789    3.7180 H   0  0  0  0  0
    1.7094    1.0000    4.3353 H   0  0  0  0  0
    3.1065   -4.0498    0.8472 H   0  0  0  0  0
    3.5216   -6.4436    0.7065 H   0  0  0  0  0
    2.3312   -7.8367   -0.9666 H   0  0  0  0  0
    0.7255   -6.7814   -2.5260 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 26  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
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 12 13  1  0  0  0
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 17 19  2  0  0  0
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 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
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 21 52  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
SMR000060790

>  <PubChem CID>
2998739

>  <Formula>
C23H30ClN3O5S

>  <Molecular Weight>
496.019000

>  <IUPAC Name>
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN1CC(COC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)O)C4=CC=CC=C4Cl

>  <Isomeric SMILES>
C1CN(CCN1CC(COC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)O)C4=CC=CC=C4Cl

>  <InChI Std. ID>
InChI=1S/C23H30ClN3O5S/c24-22-3-1-2-4-23(22)26-11-9-25(10-12-26)17-19(28)18-32-20-5-7-21(8-6-20)33(29,30)27-13-15-31-16-14-27/h1-8,19,28H,9-18H2

>  <InChI Key>
HFTBUYNKBZOJMS-UHFFFAOYSA-N

