
 CHEMBL1773999

 53 54  0  0  0  0  0  0  0  0999 V2000
    3.4555   -2.4829   -2.2448 C   0  0  0  0  0
    3.7551   -1.2006   -2.9761 C   0  0  0  0  0
    4.7364   -1.2648   -3.9811 C   0  0  0  0  0
    5.0457   -0.1636   -4.7781 C   0  0  0  0  0
    4.3300    1.0371   -4.6232 C   0  0  0  0  0
    3.3422    1.1455   -3.6025 C   0  0  0  0  0
    3.0968    0.0289   -2.7457 C   0  0  0  0  0
    1.9129    0.1899   -1.3943 S   0  0  0  0  0
    0.7055    0.7637   -1.9483 O   0  0  0  0  0
    1.8440   -1.0108   -0.6018 O   0  0  0  0  0
    2.5836    1.3987   -0.4281 N   0  0  0  0  0
    3.5415    1.1014    0.6643 C   0  0  0  0  0
    2.8963    0.4066    1.8774 C   0  0  0  0  0
    1.6876    1.0947    2.4802 C   0  0  0  0  0
    1.6224    2.4852    2.6537 C   0  0  0  0  0
    0.5045    3.0749    3.2497 C   0  0  0  0  0
   -0.5436    2.2773    3.7018 C   0  0  0  0  0
   -0.4861    0.8952    3.5593 C   0  0  0  0  0
    0.6248    0.3072    2.9508 C   0  0  0  0  0
   -1.9085    3.0068    4.4529 Cl  0  0  0  0  0
    4.8128    0.3725    0.2386 C   0  0  0  0  0
    5.0133   -0.8247    0.4355 O   0  0  0  0  0
    5.7609    1.2002   -0.3345 N   0  0  0  0  0
    7.0699    0.7134   -0.6885 C   0  0  0  0  0
    2.4892    2.3970   -3.5331 C   0  0  0  0  0
    4.6091    2.1947   -5.5563 C   0  0  0  0  0
    5.9846   -0.2005   -5.7770 O   0  0  0  0  0
    7.0245   -1.1629   -5.6418 C   0  0  0  0  0
    2.3878   -2.7176   -2.3031 H   0  0  0  0  0
    3.7885   -2.4332   -1.2060 H   0  0  0  0  0
    3.9721   -3.3360   -2.7010 H   0  0  0  0  0
    5.2355   -2.2154   -4.1502 H   0  0  0  0  0
    1.8704    2.0946   -0.2130 H   0  0  0  0  0
    3.8857    2.0863    1.0096 H   0  0  0  0  0
    3.6473    0.3243    2.6753 H   0  0  0  0  0
    2.6384   -0.6286    1.6271 H   0  0  0  0  0
    2.4362    3.1328    2.3405 H   0  0  0  0  0
    0.4630    4.1548    3.3689 H   0  0  0  0  0
   -1.2961    0.2677    3.9202 H   0  0  0  0  0
    0.6576   -0.7773    2.8485 H   0  0  0  0  0
    5.4779    2.1158   -0.6605 H   0  0  0  0  0
    7.7732    1.5508   -0.6386 H   0  0  0  0  0
    7.0365    0.3192   -1.7067 H   0  0  0  0  0
    7.3917   -0.0709    0.0016 H   0  0  0  0  0
    1.5123    2.1976   -3.9848 H   0  0  0  0  0
    2.9228    3.2435   -4.0684 H   0  0  0  0  0
    2.3606    2.7565   -2.5131 H   0  0  0  0  0
    4.9104    3.0769   -4.9822 H   0  0  0  0  0
    3.7173    2.4219   -6.1498 H   0  0  0  0  0
    5.4207    1.9977   -6.2620 H   0  0  0  0  0
    7.7946   -0.9257   -6.3817 H   0  0  0  0  0
    6.6578   -2.1704   -5.8588 H   0  0  0  0  0
    7.4878   -1.1143   -4.6500 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1773999

>  <PubChem CID>
54583264

>  <Formula>
C20H25ClN2O4S

>  <Molecular Weight>
424.940000

>  <IUPAC Name>
(2S)-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-methylpropanamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(C(=C1S(=O)(=O)NC(CC2=CC=C(C=C2)Cl)C(=O)NC)C)C)OC

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1S(=O)(=O)N[C@@H](CC2=CC=C(C=C2)Cl)C(=O)NC)C)C)OC

>  <InChI Std. ID>
InChI=1S/C20H25ClN2O4S/c1-12-10-18(27-5)13(2)14(3)19(12)28(25,26)23-17(20(24)22-4)11-15-6-8-16(21)9-7-15/h6-10,17,23H,11H2,1-5H3,(H,22,24)/t17-/m0/s1

>  <InChI Key>
BOOJTNOOPUYIQF-KRWDZBQOSA-N

