
 CHEMBL350121

 77 79  0  0  0  0  0  0  0  0999 V2000
    1.6722    8.5777    5.5059 C   0  0  0  0  0
    3.0480    9.2115    5.6305 C   0  0  0  0  0
    3.8966    8.9647    4.3830 C   0  0  0  0  0
    5.2762    9.6083    4.5217 C   0  0  0  0  0
    6.1428    9.3592    3.2863 C   0  0  0  0  0
    7.5141   10.0145    3.4447 C   0  0  0  0  0
    8.4198    9.7266    2.2515 C   0  0  0  0  0
    9.7850   10.3250    2.4848 C   0  0  0  0  0
   10.0812   11.4350    2.0545 O   0  0  0  0  0
   10.7268    9.6476    3.2681 N   0  0  0  0  0
   10.8458    8.0386    3.5726 S   0  0  0  0  0
   12.0534    7.8362    4.3343 O   0  0  0  0  0
    9.5742    7.5477    4.0455 O   0  0  0  0  0
   11.0601    7.3916    2.0310 N   0  0  0  0  0
   12.3741    7.4912    1.4312 C   0  0  0  0  0
   12.8676    8.7608    1.0926 C   0  0  0  0  0
   14.1560    8.9217    0.5853 C   0  0  0  0  0
   14.9616    7.8110    0.3891 C   0  0  0  0  0
   14.4583    6.5381    0.6574 C   0  0  0  0  0
   13.1519    6.3381    1.1617 C   0  0  0  0  0
   12.6592    4.9418    1.2676 C   0  0  0  0  0
   13.4590    3.9194    1.8070 C   0  0  0  0  0
   13.0976    2.5708    1.6880 C   0  0  0  0  0
   11.9027    2.2059    1.0598 C   0  0  0  0  0
   11.0404    3.2233    0.6432 C   0  0  0  0  0
   11.4327    4.5621    0.7013 C   0  0  0  0  0
   11.5971    0.7645    0.7213 C   0  0  0  0  0
   12.0873    0.4285   -0.6161 N   0  0  0  0  0
   13.3507   -0.0438   -0.9501 C   0  0  0  0  0
   13.3495   -0.0568   -2.3317 C   0  0  0  0  0
   12.1424    0.3081   -2.8412 N   0  0  0  0  0
   11.3806    0.5864   -1.8039 C   0  0  0  0  0
    9.9482    1.0028   -1.9405 C   0  0  0  0  0
    9.8158    2.3722   -2.6173 C   0  0  0  0  0
    8.3524    2.8110   -2.6905 C   0  0  0  0  0
    8.2143    4.2301   -3.2185 C   0  0  0  0  0
   14.4690   -0.4342   -0.1412 C   0  0  0  0  0
   15.6057   -0.6657   -0.5146 O   0  0  0  0  0
   14.1531   -0.6030    1.1574 O   0  0  0  0  0
    1.0842    8.7696    6.4088 H   0  0  0  0  0
    1.7502    7.4937    5.3751 H   0  0  0  0  0
    1.1266    8.9895    4.6510 H   0  0  0  0  0
    3.5542    8.8008    6.5120 H   0  0  0  0  0
    2.9337   10.2893    5.7955 H   0  0  0  0  0
    3.3863    9.3739    3.5027 H   0  0  0  0  0
    4.0076    7.8857    4.2207 H   0  0  0  0  0
    5.7804    9.2038    5.4082 H   0  0  0  0  0
    5.1636   10.6878    4.6795 H   0  0  0  0  0
    5.6438    9.7588    2.3952 H   0  0  0  0  0
    6.2641    8.2798    3.1346 H   0  0  0  0  0
    7.9850    9.6635    4.3702 H   0  0  0  0  0
    7.3938   11.0997    3.5566 H   0  0  0  0  0
    8.0010   10.1880    1.3483 H   0  0  0  0  0
    8.4946    8.6578    2.0380 H   0  0  0  0  0
   11.6072   10.1361    3.4008 H   0  0  0  0  0
   10.7569    6.4214    2.1230 H   0  0  0  0  0
   12.2519    9.6478    1.1915 H   0  0  0  0  0
   14.5241    9.9137    0.3358 H   0  0  0  0  0
   15.9679    7.9258   -0.0061 H   0  0  0  0  0
   15.0941    5.6834    0.4286 H   0  0  0  0  0
   14.4133    4.1594    2.2739 H   0  0  0  0  0
   13.7858    1.8122    2.0535 H   0  0  0  0  0
   10.0795    2.9857    0.1963 H   0  0  0  0  0
   10.7857    5.3009    0.2304 H   0  0  0  0  0
   10.5196    0.5771    0.7544 H   0  0  0  0  0
   12.0200    0.0770    1.4551 H   0  0  0  0  0
   14.1691   -0.3391   -2.9821 H   0  0  0  0  0
    9.4295    1.0057   -0.9791 H   0  0  0  0  0
    9.4362    0.2521   -2.5559 H   0  0  0  0  0
   10.2374    2.3332   -3.6296 H   0  0  0  0  0
   10.4005    3.1243   -2.0772 H   0  0  0  0  0
    7.8923    2.7577   -1.6968 H   0  0  0  0  0
    7.7972    2.1264   -3.3421 H   0  0  0  0  0
    8.6898    4.9465   -2.5406 H   0  0  0  0  0
    7.1569    4.4996   -3.3060 H   0  0  0  0  0
    8.6750    4.3317   -4.2059 H   0  0  0  0  0
   15.0000   -0.9258    1.5324 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  6 52  1  0  0  0
  7  8  1  0  0  0
  7 53  1  0  0  0
  7 54  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 17 18  2  0  0  0
 17 58  1  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 19 20  2  0  0  0
 19 60  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 61  1  0  0  0
 23 24  2  0  0  0
 23 62  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 63  1  0  0  0
 26 64  1  0  0  0
 27 28  1  0  0  0
 27 65  1  0  0  0
 27 66  1  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 29 30  2  0  0  0
 29 37  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 33 69  1  0  0  0
 34 35  1  0  0  0
 34 70  1  0  0  0
 34 71  1  0  0  0
 35 36  1  0  0  0
 35 72  1  0  0  0
 35 73  1  0  0  0
 36 74  1  0  0  0
 36 75  1  0  0  0
 36 76  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL350121

>  <PubChem CID>
44377058

>  <Formula>
C29H38N4O5S

>  <Molecular Weight>
554.706000

>  <IUPAC Name>
2-butyl-3-[[4-[2-(octanoylsulfamoylamino)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCC(=O)NS(=O)(=O)NC1=CC=CC=C1C2=CC=C(C=C2)CN3C(=CN=C3CCCC)C(=O)O

>  <Isomeric SMILES>
CCCCCCCC(=O)NS(=O)(=O)NC1=CC=CC=C1C2=CC=C(C=C2)CN3C(=CN=C3CCCC)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H38N4O5S/c1-3-5-7-8-9-15-28(34)32-39(37,38)31-25-13-11-10-12-24(25)23-18-16-22(17-19-23)21-33-26(29(35)36)20-30-27(33)14-6-4-2/h10-13,16-20,31H,3-9,14-15,21H2,1-2H3,(H,32,34)(H,35,36)

>  <InChI Key>
DGWJOAAMYSRFCC-UHFFFAOYSA-N

