
 CHEMBL3092263

 56 58  0  0  0  0  0  0  0  0999 V2000
    3.6985   -1.8224    1.3197 C   0  0  0  0  0
    3.5189   -1.0958    0.1094 O   0  0  0  0  0
    4.0422    0.1676    0.0938 C   0  0  0  0  0
    3.4265    1.0492   -0.7933 C   0  0  0  0  0
    3.8526    2.3746   -0.8816 C   0  0  0  0  0
    4.9201    2.8325   -0.0945 C   0  0  0  0  0
    5.5656    1.9313    0.7605 C   0  0  0  0  0
    5.1254    0.6055    0.8572 C   0  0  0  0  0
    5.3296    4.2877   -0.1467 C   0  0  0  0  0
    6.6029    4.6190   -0.8837 N   0  0  0  0  0
    6.6041    4.0158   -2.2613 C   0  0  0  0  0
    7.9082    4.1659   -3.0707 C   0  0  0  0  0
    9.1847    3.7925   -2.2965 C   0  0  0  0  0
    9.3750    2.2898   -2.1180 C   0  0  0  0  0
    9.3344    1.5631   -3.4563 C   0  0  0  0  0
    8.0431    1.8604   -4.2089 C   0  0  0  0  0
    7.8277    3.3627   -4.3875 C   0  0  0  0  0
    6.9164    6.3227   -0.7876 S   0  0  0  0  0
    8.0699    6.6759   -1.5842 O   0  0  0  0  0
    5.6587    7.0240   -0.9564 O   0  0  0  0  0
    7.4274    6.5083    0.9139 C   0  0  0  0  0
    8.7767    6.3242    1.2370 C   0  0  0  0  0
    9.2002    6.4774    2.5585 C   0  0  0  0  0
    8.2759    6.8132    3.5563 C   0  0  0  0  0
    6.9304    7.0214    3.2193 C   0  0  0  0  0
    6.5061    6.8875    1.8940 C   0  0  0  0  0
    8.6747    6.9570    4.9761 C   0  0  0  0  0
    7.9288    7.2121    5.9025 O   0  0  0  0  0
    9.9917    6.7627    5.1718 O   0  0  0  0  0
    3.0588   -2.7091    1.2734 H   0  0  0  0  0
    3.3883   -1.2334    2.1902 H   0  0  0  0  0
    4.7333   -2.1624    1.4223 H   0  0  0  0  0
    2.5937    0.7071   -1.4029 H   0  0  0  0  0
    3.3353    3.0490   -1.5611 H   0  0  0  0  0
    6.4066    2.2606    1.3673 H   0  0  0  0  0
    5.6502   -0.0643    1.5305 H   0  0  0  0  0
    5.4158    4.6124    0.8948 H   0  0  0  0  0
    4.5003    4.8574   -0.5859 H   0  0  0  0  0
    5.7611    4.4284   -2.8298 H   0  0  0  0  0
    6.4170    2.9425   -2.1543 H   0  0  0  0  0
    7.9890    5.2132   -3.3778 H   0  0  0  0  0
    9.2117    4.2735   -1.3146 H   0  0  0  0  0
   10.0482    4.1879   -2.8488 H   0  0  0  0  0
   10.3392    2.1021   -1.6316 H   0  0  0  0  0
    8.6000    1.8914   -1.4535 H   0  0  0  0  0
   10.1923    1.8722   -4.0668 H   0  0  0  0  0
    9.4314    0.4839   -3.2950 H   0  0  0  0  0
    8.0757    1.3779   -5.1927 H   0  0  0  0  0
    7.1959    1.4188   -3.6718 H   0  0  0  0  0
    8.5971    3.7424   -5.0723 H   0  0  0  0  0
    6.8635    3.5383   -4.8801 H   0  0  0  0  0
    9.5021    6.0683    0.4662 H   0  0  0  0  0
   10.2516    6.3338    2.7982 H   0  0  0  0  0
    6.2089    7.2915    3.9893 H   0  0  0  0  0
    5.4631    7.0669    1.6414 H   0  0  0  0  0
   10.1097    6.8905    6.1372 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3092263

>  <PubChem CID>
25205185

>  <Formula>
C22H27NO5S

>  <Molecular Weight>
417.520000

>  <IUPAC Name>
4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN(CC2CCCCC2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN(CC2CCCCC2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H27NO5S/c1-28-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)29(26,27)21-13-9-19(10-14-21)22(24)25/h7-14,17H,2-6,15-16H2,1H3,(H,24,25)

>  <InChI Key>
ANZYYJSHJNYWAU-UHFFFAOYSA-N

