
 CHEMBL304022

 73 75  0  0  0  0  0  0  0  0999 V2000
   10.0332   -0.7661    1.1039 C   0  0  0  0  0
   11.2562   -0.1041    1.7195 C   0  0  0  0  0
   11.1943    1.4165    1.5981 C   0  0  0  0  0
   12.4294    2.0827    2.2011 C   0  0  0  0  0
   12.2468    3.5049    2.2164 O   0  0  0  0  0
   12.6241    4.1967    1.1179 C   0  0  0  0  0
   13.2246    3.7249    0.1645 O   0  0  0  0  0
   12.2735    5.5442    1.1178 N   0  0  0  0  0
   11.1295    6.1873    2.1250 S   0  0  0  0  0
   10.1093    5.2015    2.3982 O   0  0  0  0  0
   11.8540    6.8415    3.1984 O   0  0  0  0  0
   10.2761    7.4728    1.2250 C   0  0  0  0  0
    9.7293    8.4921    2.0337 C   0  0  0  0  0
    8.9215    9.4867    1.4871 C   0  0  0  0  0
    8.6505    9.4755    0.1275 C   0  0  0  0  0
    9.2040    8.4809   -0.6801 C   0  0  0  0  0
   10.0342    7.4595   -0.1596 C   0  0  0  0  0
   10.5591    6.4958   -1.1353 C   0  0  0  0  0
   11.5198    6.9156   -2.0708 C   0  0  0  0  0
   11.9117    6.0918   -3.1316 C   0  0  0  0  0
   11.3472    4.8193   -3.2935 C   0  0  0  0  0
   10.4600    4.3647   -2.2992 C   0  0  0  0  0
   10.0591    5.1951   -1.2433 C   0  0  0  0  0
   11.5486    3.9948   -4.5538 C   0  0  0  0  0
   10.5958    4.4148   -5.5814 N   0  0  0  0  0
    9.2451    4.1288   -5.6034 C   0  0  0  0  0
    8.6009    5.0811   -6.2469 N   0  0  0  0  0
    9.5682    5.8535   -6.8443 C   0  0  0  0  0
   10.8231    5.3088   -6.6138 C   0  0  0  0  0
   12.0475    5.5841   -7.3173 C   0  0  0  0  0
   12.2809    6.5800   -7.9899 O   0  0  0  0  0
   12.8353    4.4713   -7.2837 O   0  0  0  0  0
   13.8426    4.4339   -8.2943 C   0  0  0  0  0
    9.1739    7.0044   -7.7058 C   0  0  0  0  0
    8.9585    6.6082   -9.1562 C   0  0  0  0  0
    8.6269    2.8811   -5.0647 C   0  0  0  0  0
    7.4594    3.1577   -4.1232 C   0  0  0  0  0
    6.8723    1.8558   -3.5990 C   0  0  0  0  0
   13.0896    6.7263   -4.2221 Cl  0  0  0  0  0
   10.0961   -1.8536    1.2126 H   0  0  0  0  0
    9.9577   -0.5357    0.0364 H   0  0  0  0  0
    9.1143   -0.4293    1.5945 H   0  0  0  0  0
   12.1580   -0.4821    1.2249 H   0  0  0  0  0
   11.3218   -0.3889    2.7763 H   0  0  0  0  0
   10.2942    1.7975    2.0973 H   0  0  0  0  0
   11.0982    1.7089    0.5452 H   0  0  0  0  0
   13.3448    1.8016    1.6686 H   0  0  0  0  0
   12.5518    1.7708    3.2441 H   0  0  0  0  0
   12.5582    6.0707    0.3040 H   0  0  0  0  0
    9.9028    8.4952    3.1102 H   0  0  0  0  0
    8.4879   10.2528    2.1254 H   0  0  0  0  0
    8.0036   10.2326   -0.3095 H   0  0  0  0  0
    8.9658    8.4944   -1.7451 H   0  0  0  0  0
   11.9312    7.9228   -2.0024 H   0  0  0  0  0
   10.0196    3.3717   -2.3683 H   0  0  0  0  0
    9.3120    4.8307   -0.5380 H   0  0  0  0  0
   11.3993    2.9282   -4.3603 H   0  0  0  0  0
   12.5690    4.0915   -4.9290 H   0  0  0  0  0
   14.5362    3.6245   -8.0509 H   0  0  0  0  0
   14.4057    5.3697   -8.3505 H   0  0  0  0  0
   13.3748    4.2061   -9.2578 H   0  0  0  0  0
    9.9332    7.7928   -7.6467 H   0  0  0  0  0
    8.2485    7.4421   -7.3123 H   0  0  0  0  0
    9.8744    6.2037   -9.5992 H   0  0  0  0  0
    8.6532    7.4794   -9.7446 H   0  0  0  0  0
    8.1773    5.8461   -9.2446 H   0  0  0  0  0
    9.3674    2.2513   -4.5633 H   0  0  0  0  0
    8.2663    2.2971   -5.9217 H   0  0  0  0  0
    6.6771    3.7242   -4.6420 H   0  0  0  0  0
    7.7851    3.7733   -3.2786 H   0  0  0  0  0
    6.4641    1.2551   -4.4185 H   0  0  0  0  0
    6.0646    2.0598   -2.8903 H   0  0  0  0  0
    7.6340    1.2598   -3.0853 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
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 49  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 50  1  0  0  0
 14 15  2  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 16 17  2  0  0  0
 16 53  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 54  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 55  1  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  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 59  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
 36 37  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
 37 38  1  0  0  0
 37 69  1  0  0  0
 37 70  1  0  0  0
 38 71  1  0  0  0
 38 72  1  0  0  0
 38 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL304022

>  <PubChem CID>
9938088

>  <Formula>
C28H34ClN3O6S

>  <Molecular Weight>
576.105000

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

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCOC(=O)NS(=O)(=O)C1=CC=CC=C1C2=CC(=C(C=C2)CN3C(=NC(=C3C(=O)OC)CC)CCC)Cl

>  <Isomeric SMILES>
CCCCOC(=O)NS(=O)(=O)C1=CC=CC=C1C2=CC(=C(C=C2)CN3C(=NC(=C3C(=O)OC)CC)CCC)Cl

>  <InChI Std. ID>
InChI=1S/C28H34ClN3O6S/c1-5-8-16-38-28(34)31-39(35,36)24-13-10-9-12-21(24)19-14-15-20(22(29)17-19)18-32-25(11-6-2)30-23(7-3)26(32)27(33)37-4/h9-10,12-15,17H,5-8,11,16,18H2,1-4H3,(H,31,34)

>  <InChI Key>
AWIVWBRKOUQKEI-UHFFFAOYSA-N

