
 AC1MF4HX

 69 71  0  0  0  0  0  0  0  0999 V2000
   10.9370    8.9859   -0.5854 C   0  0  0  0  0
   10.2896    8.4733    0.5733 O   0  0  0  0  0
    9.0596    7.9095    0.3734 C   0  0  0  0  0
    8.6634    6.9973    1.3555 C   0  0  0  0  0
    7.4318    6.3462    1.2660 C   0  0  0  0  0
    6.5928    6.6074    0.1793 C   0  0  0  0  0
    6.9555    7.5596   -0.7781 C   0  0  0  0  0
    8.1943    8.2047   -0.6831 C   0  0  0  0  0
    5.0133    5.7782    0.0632 S   0  0  0  0  0
    4.6552    5.3527    1.3992 O   0  0  0  0  0
    4.1355    6.6332   -0.7101 O   0  0  0  0  0
    5.3552    4.3752   -0.8686 N   0  0  0  0  0
    6.2673    3.4009   -0.2086 C   0  0  0  0  0
    6.4534    2.1426   -1.0520 C   0  0  0  0  0
    6.9639    2.4848   -2.4678 C   0  0  0  0  0
    5.8310    3.3381   -3.0769 C   0  0  0  0  0
    5.6558    4.6403   -2.3005 C   0  0  0  0  0
    8.2665    3.2033   -2.4770 N   0  0  0  0  0
    9.3605    2.5114   -1.7582 C   0  0  0  0  0
    9.9974    1.3322   -2.5263 C   0  0  0  0  0
   10.4802    1.6643   -3.8844 N   0  0  0  0  0
    9.3899    2.3545   -4.6089 C   0  0  0  0  0
    8.7542    3.5369   -3.8358 C   0  0  0  0  0
   11.6971    2.5037   -3.8777 C   0  0  0  0  0
   12.9306    1.8713   -3.2632 C   0  0  0  0  0
   13.8700    2.6878   -2.6120 C   0  0  0  0  0
   15.0297    2.1414   -2.0600 C   0  0  0  0  0
   15.2685    0.7728   -2.1572 C   0  0  0  0  0
   14.3571   -0.0466   -2.8204 C   0  0  0  0  0
   13.2029    0.5012   -3.3835 C   0  0  0  0  0
    0.4583   -0.1109    0.2235 C   0  0  0  0  0
    0.8305   -0.9222   -0.6010 O   0  0  0  0  0
   -0.5472    1.0347   -0.0486 C   0  0  0  0  0
   -0.3584    2.2054    0.2139 O   0  0  0  0  0
   -1.6886    0.5914   -0.5935 O   0  0  0  0  0
    0.8672   -0.1351    1.4993 O   0  0  0  0  0
   11.9634    9.2439   -0.3067 H   0  0  0  0  0
   10.4502    9.8996   -0.9398 H   0  0  0  0  0
   10.9865    8.2315   -1.3782 H   0  0  0  0  0
    9.3242    6.7896    2.1941 H   0  0  0  0  0
    7.1402    5.6392    2.0386 H   0  0  0  0  0
    6.2828    7.8061   -1.5971 H   0  0  0  0  0
    8.4484    8.9466   -1.4335 H   0  0  0  0  0
    5.8356    3.1018    0.7531 H   0  0  0  0  0
    7.2406    3.8589   -0.0146 H   0  0  0  0  0
    7.1170    1.4380   -0.5409 H   0  0  0  0  0
    5.4896    1.6204   -1.1328 H   0  0  0  0  0
    7.0447    1.5504   -3.0363 H   0  0  0  0  0
    6.0020    3.5507   -4.1363 H   0  0  0  0  0
    4.8910    2.7698   -3.0472 H   0  0  0  0  0
    6.5517    5.2598   -2.3968 H   0  0  0  0  0
    4.8184    5.1867   -2.7479 H   0  0  0  0  0
    9.0485    2.1716   -0.7667 H   0  0  0  0  0
   10.1382    3.2564   -1.5454 H   0  0  0  0  0
   10.7979    0.8985   -1.9172 H   0  0  0  0  0
    9.2531    0.5308   -2.6231 H   0  0  0  0  0
    9.7497    2.7094   -5.5828 H   0  0  0  0  0
    8.6105    1.6173   -4.8395 H   0  0  0  0  0
    9.4987    4.3362   -3.7278 H   0  0  0  0  0
    7.9748    3.9931   -4.4517 H   0  0  0  0  0
   11.5089    3.4599   -3.3760 H   0  0  0  0  0
   11.9679    2.7420   -4.9151 H   0  0  0  0  0
   13.7051    3.7603   -2.5326 H   0  0  0  0  0
   15.7473    2.7844   -1.5571 H   0  0  0  0  0
   16.1680    0.3455   -1.7223 H   0  0  0  0  0
   14.5446   -1.1138   -2.9023 H   0  0  0  0  0
   12.5043   -0.1486   -3.9069 H   0  0  0  0  0
   -2.2293    1.4005   -0.7026 H   0  0  0  0  0
    1.4878   -0.8901    1.5446 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  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 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  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 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 24 62  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 64  1  0  0  0
 28 29  1  0  0  0
 28 65  1  0  0  0
 29 30  2  0  0  0
 29 66  1  0  0  0
 30 67  1  0  0  0
 31 36  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 68  1  0  0  0
 36 69  1  0  0  0
M  END

>  <Chemical Name>
AC1MF4HX

>  <PubChem CID>
2913637

>  <Formula>
C25H33N3O7S

>  <Molecular Weight>
519.613000

>  <IUPAC Name>
1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)N3CCN(CC3)CC4=CC=CC=C4.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)N3CCN(CC3)CC4=CC=CC=C4.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C23H31N3O3S.C2H2O4/c1-29-22-7-9-23(10-8-22)30(27,28)26-13-11-21(12-14-26)25-17-15-24(16-18-25)19-20-5-3-2-4-6-20;3-1(4)2(5)6/h2-10,21H,11-19H2,1H3;(H,3,4)(H,5,6)

>  <InChI Key>
BOHXGYLWOPXIAL-UHFFFAOYSA-N

