
 CHEMBL59728

 75 77  0  0  0  0  0  0  0  0999 V2000
   10.1977   -0.1283   -2.0084 C   0  0  0  0  0
   11.1370    0.1026   -0.8341 C   0  0  0  0  0
   11.0516    1.5401   -0.3318 C   0  0  0  0  0
   11.9869    1.7962    0.8474 C   0  0  0  0  0
   11.7361    3.1026    1.3838 O   0  0  0  0  0
   12.3438    4.1438    0.7707 C   0  0  0  0  0
   13.1710    4.0472   -0.1237 O   0  0  0  0  0
   11.9621    5.4029    1.2162 N   0  0  0  0  0
   10.5378    5.7179    2.0016 S   0  0  0  0  0
    9.5250    4.7527    1.6472 O   0  0  0  0  0
   10.8880    5.9747    3.3843 O   0  0  0  0  0
   10.0026    7.2736    1.2996 C   0  0  0  0  0
    9.5789    8.2636    2.2049 C   0  0  0  0  0
    9.0889    9.4824    1.7404 C   0  0  0  0  0
    9.0192    9.7211    0.3739 C   0  0  0  0  0
    9.4496    8.7450   -0.5279 C   0  0  0  0  0
    9.9546    7.5007   -0.0926 C   0  0  0  0  0
   10.3821    6.5476   -1.1301 C   0  0  0  0  0
   11.5202    6.8040   -1.9101 C   0  0  0  0  0
   11.8830    5.9355   -2.9582 C   0  0  0  0  0
   11.1202    4.8003   -3.2802 C   0  0  0  0  0
   10.0173    4.5303   -2.4506 C   0  0  0  0  0
    9.6458    5.3925   -1.4104 C   0  0  0  0  0
   11.3344    3.9459   -4.5186 C   0  0  0  0  0
   10.4503    4.3928   -5.5951 N   0  0  0  0  0
    9.1193    4.0533   -5.7508 C   0  0  0  0  0
    8.5076    4.9629   -6.4804 N   0  0  0  0  0
    9.4902    5.7838   -6.9719 C   0  0  0  0  0
   10.7389    5.3336   -6.5705 C   0  0  0  0  0
   12.0114    5.7167   -7.1261 C   0  0  0  0  0
   12.2500    6.7703   -7.7015 O   0  0  0  0  0
   12.8438    4.6404   -7.0948 O   0  0  0  0  0
   13.9144    4.6895   -8.0385 C   0  0  0  0  0
    9.1357    6.8775   -7.9216 C   0  0  0  0  0
    9.1789    6.4248   -9.3721 C   0  0  0  0  0
    8.4718    2.8110   -5.2281 C   0  0  0  0  0
    7.1666    3.1064   -4.4917 C   0  0  0  0  0
    6.5650    1.8335   -3.9178 C   0  0  0  0  0
   13.1035    6.2621   -3.6841 N   0  0  0  0  0
   13.9455    5.3649   -3.8115 O   0  0  0  0  0
   13.2209    7.4221   -4.0958 O   0  0  0  0  0
   10.2717   -1.1634   -2.3560 H   0  0  0  0  0
   10.4468    0.5306   -2.8464 H   0  0  0  0  0
    9.1580    0.0597   -1.7218 H   0  0  0  0  0
   12.1638   -0.1247   -1.1425 H   0  0  0  0  0
   10.8781   -0.5908   -0.0256 H   0  0  0  0  0
   10.0214    1.7783   -0.0382 H   0  0  0  0  0
   11.2994    2.2293   -1.1464 H   0  0  0  0  0
   13.0400    1.6786    0.5667 H   0  0  0  0  0
   11.7835    1.0816    1.6518 H   0  0  0  0  0
   12.4142    6.1782    0.7500 H   0  0  0  0  0
    9.6068    8.0858    3.2792 H   0  0  0  0  0
    8.7484   10.2380    2.4447 H   0  0  0  0  0
    8.6220   10.6640    0.0044 H   0  0  0  0  0
    9.3700    8.9586   -1.5946 H   0  0  0  0  0
   12.1187    7.6944   -1.7146 H   0  0  0  0  0
    9.4006    3.6504   -2.6192 H   0  0  0  0  0
    8.7487    5.1582   -0.8354 H   0  0  0  0  0
   11.1193    2.8956   -4.3003 H   0  0  0  0  0
   12.3622    3.9567   -4.8742 H   0  0  0  0  0
   14.6954    4.0009   -7.7057 H   0  0  0  0  0
   14.3497    5.6879   -8.1380 H   0  0  0  0  0
   13.5397    4.3418   -9.0071 H   0  0  0  0  0
    9.8085    7.7309   -7.7797 H   0  0  0  0  0
    8.1275    7.2401   -7.6886 H   0  0  0  0  0
   10.1801    6.0827   -9.6546 H   0  0  0  0  0
    8.9032    7.2506  -10.0355 H   0  0  0  0  0
    8.4815    5.5988   -9.5473 H   0  0  0  0  0
    9.1430    2.2457   -4.5765 H   0  0  0  0  0
    8.2621    2.1585   -6.0855 H   0  0  0  0  0
    6.4444    3.5722   -5.1727 H   0  0  0  0  0
    7.3370    3.8221   -3.6802 H   0  0  0  0  0
    6.3105    1.1285   -4.7156 H   0  0  0  0  0
    5.6518    2.0628   -3.3606 H   0  0  0  0  0
    7.2651    1.3409   -3.2351 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 14 15  2  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 16 17  2  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 36  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 34  1  0  0  0
 29 30  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 36 37  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 37 38  1  0  0  0
 37 71  1  0  0  0
 37 72  1  0  0  0
 38 73  1  0  0  0
 38 74  1  0  0  0
 38 75  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
M  CHG  2  39   1  41  -1
M  END

>  <Chemical Name>
CHEMBL59728

>  <PubChem CID>
44303459

>  <Formula>
C28H34N4O8S

>  <Molecular Weight>
586.660000

>  <IUPAC Name>
methyl 3-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]-2-nitrophenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCOC(=O)NS(=O)(=O)C1=CC=CC=C1C2=CC(=C(C=C2)CN3C(=NC(=C3C(=O)OC)CC)CCC)[N+](=O)[O-]

>  <Isomeric SMILES>
CCCCOC(=O)NS(=O)(=O)C1=CC=CC=C1C2=CC(=C(C=C2)CN3C(=NC(=C3C(=O)OC)CC)CCC)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C28H34N4O8S/c1-5-8-16-40-28(34)30-41(37,38)24-13-10-9-12-21(24)19-14-15-20(23(17-19)32(35)36)18-31-25(11-6-2)29-22(7-3)26(31)27(33)39-4/h9-10,12-15,17H,5-8,11,16,18H2,1-4H3,(H,30,34)

>  <InChI Key>
BYGLUGHFELDJQW-UHFFFAOYSA-N

