
 CHEMBL452238

 85 88  0  0  0  0  0  0  0  0999 V2000
    4.4811    0.8220   -5.0410 C   0  0  0  0  0
    4.8027    0.5027   -3.5802 C   0  0  0  0  0
    5.4406   -0.8841   -3.4682 C   0  0  0  0  0
    5.7636    1.5429   -2.9972 C   0  0  0  0  0
    5.1742    2.8512   -2.9916 O   0  0  0  0  0
    5.9657    3.8252   -2.4318 C   0  0  0  0  0
    5.3889    4.9213   -1.7733 C   0  0  0  0  0
    6.2119    5.8617   -1.1148 C   0  0  0  0  0
    7.6098    5.7508   -1.1294 C   0  0  0  0  0
    8.1518    4.6787   -1.8309 C   0  0  0  0  0
    7.3552    3.7527   -2.4917 C   0  0  0  0  0
    8.4977    6.7066   -0.3633 C   0  0  0  0  0
    9.3946    7.5828   -1.1388 N   0  0  0  0  0
    8.9343    8.9782   -1.3195 C   0  0  0  0  0
    7.7722    9.1626   -2.2795 C   0  0  0  0  0
    7.0130   10.1283   -2.1741 O   0  0  0  0  0
    7.6595    8.2322   -3.2832 N   0  0  0  0  0
    6.5733    8.2505   -4.2433 C   0  0  0  0  0
    6.9474    8.8270   -5.5911 C   0  0  0  0  0
    8.0032    9.7484   -5.7221 C   0  0  0  0  0
    8.3236   10.3158   -6.9579 C   0  0  0  0  0
    7.5859    9.9860   -8.0894 C   0  0  0  0  0
    6.5207    9.0947   -7.9816 C   0  0  0  0  0
    6.1978    8.5259   -6.7431 C   0  0  0  0  0
    4.8349    7.4608   -6.6947 Cl  0  0  0  0  0
   10.8226    7.1008   -1.8802 S   0  0  0  0  0
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   11.4996    5.0779   -0.1084 C   0  0  0  0  0
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   13.5580    5.0199    1.1778 C   0  0  0  0  0
   13.8861    6.2836    0.6660 C   0  0  0  0  0
   13.0192    6.9490   -0.2116 C   0  0  0  0  0
   14.5108    4.2643    2.0834 C   0  0  0  0  0
   15.5249    3.4601    1.3684 N   0  0  0  0  0
   14.9181    2.3844    0.5640 C   0  0  0  0  0
   15.9692    1.5351   -0.1539 C   0  0  0  0  0
   16.9768    0.9534    0.8258 C   0  0  0  0  0
   17.5685    2.0634    1.6834 C   0  0  0  0  0
   16.4719    2.8968    2.3490 C   0  0  0  0  0
    4.0464    5.1607   -1.6199 O   0  0  0  0  0
    3.2349    4.8405   -2.7459 C   0  0  0  0  0
    3.9709    1.7865   -5.1292 H   0  0  0  0  0
    3.8276    0.0564   -5.4712 H   0  0  0  0  0
    5.3931    0.8657   -5.6472 H   0  0  0  0  0
    3.8642    0.5178   -3.0140 H   0  0  0  0  0
    6.4225   -0.9099   -3.9559 H   0  0  0  0  0
    4.8126   -1.6493   -3.9341 H   0  0  0  0  0
    5.5849   -1.1590   -2.4175 H   0  0  0  0  0
    6.6621    1.5275   -3.6234 H   0  0  0  0  0
    6.0296    1.2635   -1.9693 H   0  0  0  0  0
    5.7313    6.6799   -0.5806 H   0  0  0  0  0
    9.2167    4.5107   -1.8932 H   0  0  0  0  0
    7.8783    2.9771   -3.0407 H   0  0  0  0  0
    9.0751    6.1397    0.3737 H   0  0  0  0  0
    7.8545    7.3382    0.2656 H   0  0  0  0  0
    9.7362    9.6376   -1.6632 H   0  0  0  0  0
    8.6308    9.3699   -0.3424 H   0  0  0  0  0
    8.3010    7.4458   -3.3035 H   0  0  0  0  0
    5.7266    8.8159   -3.8369 H   0  0  0  0  0
    6.2717    7.2034   -4.3468 H   0  0  0  0  0
    8.5885   10.0473   -4.8552 H   0  0  0  0  0
    9.1470   11.0228   -7.0299 H   0  0  0  0  0
    7.8326   10.4301   -9.0499 H   0  0  0  0  0
    5.9378    8.8521   -8.8665 H   0  0  0  0  0
   10.6115    4.5498   -0.4247 H   0  0  0  0  0
   12.0730    3.4491    1.1688 H   0  0  0  0  0
   14.8371    6.7455    0.9291 H   0  0  0  0  0
   13.3152    7.9153   -0.6167 H   0  0  0  0  0
   13.9320    3.6373    2.7762 H   0  0  0  0  0
   15.0169    5.0104    2.7110 H   0  0  0  0  0
   14.2760    2.8055   -0.2163 H   0  0  0  0  0
   14.2935    1.7360    1.1926 H   0  0  0  0  0
   15.4758    0.7238   -0.7017 H   0  0  0  0  0
   16.4923    2.1498   -0.8974 H   0  0  0  0  0
   16.4817    0.2141    1.4674 H   0  0  0  0  0
   17.7712    0.4293    0.2833 H   0  0  0  0  0
   18.2181    1.6274    2.4508 H   0  0  0  0  0
   18.1977    2.7119    1.0611 H   0  0  0  0  0
   15.9419    2.2746    3.0830 H   0  0  0  0  0
   16.9567    3.7099    2.9028 H   0  0  0  0  0
    2.9561    3.7835   -2.7353 H   0  0  0  0  0
    3.7117    5.1209   -3.6917 H   0  0  0  0  0
    2.3093    5.4181   -2.6586 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL452238

>  <PubChem CID>
44569936

>  <Formula>
C33H42ClN3O5S

>  <Molecular Weight>
628.225000

>  <IUPAC Name>
N-[(2-chlorophenyl)methyl]-2-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[4-(piperidin-1-ylmethyl)phenyl]sulfonylamino]acetamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)COC1=C(C=C(C=C1)CN(CC(=O)NCC2=CC=CC=C2Cl)S(=O)(=O)C3=CC=C(C=C3)CN4CCCCC4)OC

>  <Isomeric SMILES>
CC(C)COC1=C(C=C(C=C1)CN(CC(=O)NCC2=CC=CC=C2Cl)S(=O)(=O)C3=CC=C(C=C3)CN4CCCCC4)OC

>  <InChI Std. ID>
InChI=1S/C33H42ClN3O5S/c1-25(2)24-42-31-16-13-27(19-32(31)41-3)22-37(23-33(38)35-20-28-9-5-6-10-30(28)34)43(39,40)29-14-11-26(12-15-29)21-36-17-7-4-8-18-36/h5-6,9-16,19,25H,4,7-8,17-18,20-24H2,1-3H3,(H,35,38)

>  <InChI Key>
AGKIJDSUCAPQKZ-UHFFFAOYSA-N

