
 SMR000006315

 45 47  0  0  0  0  0  0  0  0999 V2000
    4.9533   11.5562   -1.9399 C   0  0  0  0  0
    6.0134   10.8437   -1.3151 O   0  0  0  0  0
    5.8999    9.4820   -1.2611 C   0  0  0  0  0
    4.8911    8.7159   -1.8519 C   0  0  0  0  0
    4.8890    7.3227   -1.7125 C   0  0  0  0  0
    5.9029    6.7024   -0.9799 C   0  0  0  0  0
    6.9165    7.4584   -0.3853 C   0  0  0  0  0
    6.9113    8.8442   -0.5349 C   0  0  0  0  0
    5.9059    4.9421   -0.7482 S   0  0  0  0  0
    5.9943    4.7138    0.6773 O   0  0  0  0  0
    4.8378    4.3689   -1.5395 O   0  0  0  0  0
    7.3806    4.4855   -1.4681 N   0  0  0  0  0
    8.0871    3.3305   -0.8734 C   0  0  0  0  0
    7.5857    2.0219   -1.4620 C   0  0  0  0  0
    7.6869    2.0087   -2.9983 C   0  0  0  0  0
    7.0294    3.2606   -3.6114 C   0  0  0  0  0
    7.4819    4.5580   -2.9440 C   0  0  0  0  0
    7.0523    0.7262   -3.5570 C   0  0  0  0  0
    7.8131   -0.2261   -4.2608 C   0  0  0  0  0
    7.2326   -1.3988   -4.7552 C   0  0  0  0  0
    5.8782   -1.6388   -4.5527 C   0  0  0  0  0
    5.1003   -0.7168   -3.8603 C   0  0  0  0  0
    5.6829    0.4555   -3.3667 C   0  0  0  0  0
    5.1634   -3.0812   -5.1590 Cl  0  0  0  0  0
    9.0787    2.0049   -3.3601 O   0  0  0  0  0
    5.1728   12.6249   -1.8543 H   0  0  0  0  0
    3.9992   11.3711   -1.4350 H   0  0  0  0  0
    4.8913   11.3135   -3.0057 H   0  0  0  0  0
    4.0890    9.1729   -2.4224 H   0  0  0  0  0
    4.0915    6.7381   -2.1663 H   0  0  0  0  0
    7.6997    6.9767    0.1957 H   0  0  0  0  0
    7.6953    9.4397   -0.0705 H   0  0  0  0  0
    7.9802    3.3216    0.2159 H   0  0  0  0  0
    9.1615    3.4553   -1.0533 H   0  0  0  0  0
    8.1788    1.2008   -1.0393 H   0  0  0  0  0
    6.5500    1.8677   -1.1360 H   0  0  0  0  0
    7.2678    3.3219   -4.6814 H   0  0  0  0  0
    5.9383    3.1976   -3.5427 H   0  0  0  0  0
    8.5239    4.7801   -3.2024 H   0  0  0  0  0
    6.8986    5.3992   -3.3317 H   0  0  0  0  0
    8.8766   -0.0679   -4.4304 H   0  0  0  0  0
    7.8463   -2.1160   -5.2932 H   0  0  0  0  0
    4.0419   -0.9017   -3.6973 H   0  0  0  0  0
    5.0481    1.1555   -2.8251 H   0  0  0  0  0
    9.4923    2.8385   -3.0907 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  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 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
SMR000006315

>  <PubChem CID>
654602

>  <Formula>
C18H20ClNO4S

>  <Molecular Weight>
381.871000

>  <IUPAC Name>
4-(4-chlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-4-ol

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)(C3=CC=C(C=C3)Cl)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)(C3=CC=C(C=C3)Cl)O

>  <InChI Std. ID>
InChI=1S/C18H20ClNO4S/c1-24-16-6-8-17(9-7-16)25(22,23)20-12-10-18(21,11-13-20)14-2-4-15(19)5-3-14/h2-9,21H,10-13H2,1H3

>  <InChI Key>
AACNFBWTGDBFJF-UHFFFAOYSA-N

