
 CHEMBL597552

 70 72  0  0  0  0  0  0  0  0999 V2000
    9.2805   -2.1059   -1.2222 C   0  0  0  0  0
    7.8842   -1.8524   -1.7095 C   0  0  0  0  0
    7.6405   -1.5092   -3.0426 C   0  0  0  0  0
    6.3304   -1.3726   -3.5183 C   0  0  0  0  0
    5.2550   -1.6192   -2.6544 C   0  0  0  0  0
    5.4712   -1.9497   -1.3092 C   0  0  0  0  0
    6.7976   -2.0565   -0.8531 C   0  0  0  0  0
    4.3274   -2.2631   -0.3533 C   0  0  0  0  0
    3.1449   -1.2673   -0.4518 C   0  0  0  0  0
    3.4946    0.2261   -0.2777 C   0  0  0  0  0
    2.2776    1.0851   -0.6360 C   0  0  0  0  0
    3.9602    0.5500    1.1408 C   0  0  0  0  0
    3.8222   -3.6238   -0.5804 N   0  0  0  0  0
    4.5956   -4.7455   -0.3480 C   0  0  0  0  0
    5.7681   -4.7033   -0.0008 O   0  0  0  0  0
    3.9042   -6.0660   -0.5055 C   0  0  0  0  0
    4.2331   -7.1630    0.3177 C   0  0  0  0  0
    3.5389   -8.3706    0.1425 C   0  0  0  0  0
    2.5645   -8.5018   -0.8465 C   0  0  0  0  0
    2.2773   -7.4449   -1.7169 C   0  0  0  0  0
    2.9372   -6.2185   -1.5208 C   0  0  0  0  0
    1.2687   -7.6017   -2.8403 C   0  0  0  0  0
    1.1702   -8.9808   -3.2021 O   0  0  0  0  0
    0.2241   -9.3177   -4.1252 C   0  0  0  0  0
   -0.2371  -10.6353   -4.0403 C   0  0  0  0  0
   -1.1813  -11.1182   -4.9480 C   0  0  0  0  0
   -1.6521  -10.2823   -5.9558 C   0  0  0  0  0
   -1.1870   -8.9721   -6.0590 C   0  0  0  0  0
   -0.2471   -8.4876   -5.1419 C   0  0  0  0  0
   -2.8059  -10.8728   -7.0874 Cl  0  0  0  0  0
    5.3404   -7.1337    1.3500 C   0  0  0  0  0
    6.6806   -7.5454    0.7357 C   0  0  0  0  0
    7.8004   -7.3954    1.7274 C   0  0  0  0  0
    7.7095   -7.1488    2.9159 O   0  0  0  0  0
    9.0041   -7.6248    1.1655 O   0  0  0  0  0
    6.0913   -1.0127   -4.9541 C   0  0  0  0  0
    9.3933   -1.7925   -0.1803 H   0  0  0  0  0
   10.0137   -1.5472   -1.8145 H   0  0  0  0  0
    9.5113   -3.1733   -1.2977 H   0  0  0  0  0
    8.4778   -1.3644   -3.7226 H   0  0  0  0  0
    4.2418   -1.5584   -3.0407 H   0  0  0  0  0
    6.9847   -2.3640    0.1753 H   0  0  0  0  0
    4.7045   -2.2427    0.6783 H   0  0  0  0  0
    2.3936   -1.5447    0.3023 H   0  0  0  0  0
    2.6402   -1.4031   -1.4183 H   0  0  0  0  0
    4.2962    0.5036   -0.9708 H   0  0  0  0  0
    1.4325    0.8777    0.0295 H   0  0  0  0  0
    1.9555    0.8904   -1.6643 H   0  0  0  0  0
    2.5172    2.1501   -0.5612 H   0  0  0  0  0
    3.2002    0.2800    1.8804 H   0  0  0  0  0
    4.1639    1.6216    1.2446 H   0  0  0  0  0
    4.8838    0.0167    1.3877 H   0  0  0  0  0
    2.8205   -3.7472   -0.6010 H   0  0  0  0  0
    3.7668   -9.2304    0.7681 H   0  0  0  0  0
    2.0607   -9.4619   -0.9619 H   0  0  0  0  0
    2.7318   -5.3936   -2.1979 H   0  0  0  0  0
    1.6151   -7.0188   -3.7001 H   0  0  0  0  0
    0.2967   -7.2302   -2.4937 H   0  0  0  0  0
    0.1415  -11.2899   -3.2578 H   0  0  0  0  0
   -1.5353  -12.1419   -4.8653 H   0  0  0  0  0
   -1.5427   -8.3267   -6.8572 H   0  0  0  0  0
    0.1169   -7.4729   -5.2664 H   0  0  0  0  0
    5.0894   -7.8235    2.1689 H   0  0  0  0  0
    5.3958   -6.1548    1.8379 H   0  0  0  0  0
    6.9162   -6.9341   -0.1409 H   0  0  0  0  0
    6.6430   -8.5933    0.4180 H   0  0  0  0  0
    9.6346   -7.4941    1.9038 H   0  0  0  0  0
    5.0353   -0.7950   -5.1410 H   0  0  0  0  0
    6.3921   -1.8399   -5.6046 H   0  0  0  0  0
    6.6640   -0.1170   -5.2192 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 42  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 18 19  2  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 67  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL597552

>  <PubChem CID>
23016744

>  <Formula>
C30H34ClNO4

>  <Molecular Weight>
508.055000

>  <IUPAC Name>
3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C(CC(C)C)NC(=O)C2=C(C=CC(=C2)COC3=CC=C(C=C3)Cl)CCC(=O)O)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)C(CC(C)C)NC(=O)C2=C(C=CC(=C2)COC3=CC=C(C=C3)Cl)CCC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C30H34ClNO4/c1-19(2)13-28(24-15-20(3)14-21(4)16-24)32-30(35)27-17-22(5-6-23(27)7-12-29(33)34)18-36-26-10-8-25(31)9-11-26/h5-6,8-11,14-17,19,28H,7,12-13,18H2,1-4H3,(H,32,35)(H,33,34)

>  <InChI Key>
GDNZFYOGEPYRIK-UHFFFAOYSA-N

