
 CHEMBL1093453

 71 73  0  0  0  0  0  0  0  0999 V2000
    8.8383    2.4378    4.6667 C   0  0  0  0  0
    7.4411    2.6714    4.1109 C   0  0  0  0  0
    7.0604    4.1410    3.9644 C   0  0  0  0  0
    8.0077    5.0661    2.7616 S   0  0  0  0  0
    7.3485    6.3365    2.5492 O   0  0  0  0  0
    9.4002    5.0196    3.1531 O   0  0  0  0  0
    7.8138    4.1238    1.3513 N   0  0  0  0  0
    9.0196    4.1456    0.4535 C   0  0  0  0  0
    8.8293    3.2044   -0.7518 C   0  0  0  0  0
    7.6224    3.5591   -1.5283 N   0  0  0  0  0
    6.4123    3.5210   -0.6718 C   0  0  0  0  0
    6.5489    4.4221    0.5770 C   0  0  0  0  0
    7.7327    4.7049   -2.3330 C   0  0  0  0  0
    6.7651    5.6435   -2.2764 N   0  0  0  0  0
    6.8962    6.7666   -3.0288 C   0  0  0  0  0
    7.9628    7.0275   -3.8735 C   0  0  0  0  0
    8.9324    6.0413   -3.9644 C   0  0  0  0  0
    8.8128    4.8742   -3.2017 C   0  0  0  0  0
    8.1619    8.1466   -4.6324 O   0  0  0  0  0
    7.2292    9.2060   -4.4263 C   0  0  0  0  0
    7.6824   10.4711   -5.1566 C   0  0  0  0  0
    7.8498   10.3496   -6.6877 C   0  0  0  0  0
    6.6299    9.7839   -7.4201 C   0  0  0  0  0
    5.4182   10.6988   -7.3010 C   0  0  0  0  0
    5.6945   12.0908   -7.6536 N   0  0  0  0  0
    6.9667   12.6803   -7.2477 C   0  0  0  0  0
    8.1561   11.7205   -7.3168 C   0  0  0  0  0
    4.6281   12.9761   -7.8101 C   0  0  0  0  0
    4.7500   14.1954   -7.8814 O   0  0  0  0  0
    3.4310   12.3322   -7.8344 O   0  0  0  0  0
    2.2431   13.1364   -7.9393 C   0  0  0  0  0
    1.1448   12.2173   -8.4623 C   0  0  0  0  0
    1.8664   13.6885   -6.5685 C   0  0  0  0  0
    8.9483    1.3950    4.9818 H   0  0  0  0  0
    9.0366    3.0757    5.5337 H   0  0  0  0  0
    9.6052    2.6255    3.9101 H   0  0  0  0  0
    6.7246    2.2095    4.8014 H   0  0  0  0  0
    7.3386    2.1447    3.1562 H   0  0  0  0  0
    7.1767    4.6662    4.9188 H   0  0  0  0  0
    6.0089    4.2250    3.6697 H   0  0  0  0  0
    9.8912    3.7895    1.0130 H   0  0  0  0  0
    9.2086    5.1714    0.1179 H   0  0  0  0  0
    9.7354    3.1847   -1.3653 H   0  0  0  0  0
    8.7010    2.1775   -0.3835 H   0  0  0  0  0
    5.5056    3.7715   -1.2369 H   0  0  0  0  0
    6.2734    2.4840   -0.3388 H   0  0  0  0  0
    6.5483    5.4762    0.2813 H   0  0  0  0  0
    5.6845    4.2470    1.2266 H   0  0  0  0  0
    6.0712    7.4588   -2.9031 H   0  0  0  0  0
    9.7850    6.1720   -4.6246 H   0  0  0  0  0
    9.5670    4.1030   -3.3104 H   0  0  0  0  0
    7.1681    9.4509   -3.3582 H   0  0  0  0  0
    6.2359    8.9030   -4.7764 H   0  0  0  0  0
    8.6500   10.7821   -4.7417 H   0  0  0  0  0
    6.9686   11.2631   -4.9065 H   0  0  0  0  0
    8.7022    9.6861   -6.8826 H   0  0  0  0  0
    6.3808    8.7803   -7.0605 H   0  0  0  0  0
    6.8810    9.6695   -8.4835 H   0  0  0  0  0
    4.6268   10.3126   -7.9536 H   0  0  0  0  0
    5.0242   10.6894   -6.2780 H   0  0  0  0  0
    7.1700   13.5557   -7.8763 H   0  0  0  0  0
    6.8401   13.0581   -6.2259 H   0  0  0  0  0
    8.4249   11.5715   -8.3711 H   0  0  0  0  0
    9.0282   12.1782   -6.8355 H   0  0  0  0  0
    2.3961   13.9499   -8.6582 H   0  0  0  0  0
    0.9740   11.3800   -7.7758 H   0  0  0  0  0
    1.4397   11.7785   -9.4219 H   0  0  0  0  0
    0.2031   12.7567   -8.5981 H   0  0  0  0  0
    1.8024   12.8852   -5.8259 H   0  0  0  0  0
    0.9066   14.2132   -6.6024 H   0  0  0  0  0
    2.6259   14.3888   -6.2066 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 63  1  0  0  0
 27 64  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 66  1  0  0  0
 32 67  1  0  0  0
 32 68  1  0  0  0
 33 69  1  0  0  0
 33 70  1  0  0  0
 33 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1093453

>  <PubChem CID>
46885170

>  <Formula>
C23H38N4O5S

>  <Molecular Weight>
482.640000

>  <IUPAC Name>
propan-2-yl 4-[2-[6-(4-propylsulfonylpiperazin-1-yl)pyridin-3-yl]oxyethyl]piperidine-1-carboxylate

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCS(=O)(=O)N1CCN(CC1)C2=NC=C(C=C2)OCCC3CCN(CC3)C(=O)OC(C)C

>  <Isomeric SMILES>
CCCS(=O)(=O)N1CCN(CC1)C2=NC=C(C=C2)OCCC3CCN(CC3)C(=O)OC(C)C

>  <InChI Std. ID>
InChI=1S/C23H38N4O5S/c1-4-17-33(29,30)27-14-12-25(13-15-27)22-6-5-21(18-24-22)31-16-9-20-7-10-26(11-8-20)23(28)32-19(2)3/h5-6,18-20H,4,7-17H2,1-3H3

>  <InChI Key>
ATWCWUVYNZSTIK-UHFFFAOYSA-N

