
 CHEMBL3394207

 64 66  0  0  0  0  0  0  0  0999 V2000
   11.0561   10.0647   -5.0644 C   0  0  0  0  0
   10.1257    8.9067   -5.3917 C   0  0  0  0  0
    9.9411    7.9872   -4.1890 C   0  0  0  0  0
    9.0151    6.8139   -4.5000 C   0  0  0  0  0
    8.8715    5.9993   -3.3266 O   0  0  0  0  0
    9.7997    5.0287   -3.1543 C   0  0  0  0  0
   10.6896    4.7634   -3.9451 O   0  0  0  0  0
    9.7498    4.3711   -1.9346 N   0  0  0  0  0
    8.6786    4.6418   -0.7053 S   0  0  0  0  0
    7.3547    4.4817   -1.2649 O   0  0  0  0  0
    9.1361    3.8274    0.4012 O   0  0  0  0  0
    8.9333    6.3423   -0.2220 C   0  0  0  0  0
    7.8900    7.0968    0.3515 C   0  0  0  0  0
    8.1132    8.4804    0.5282 C   0  0  0  0  0
    9.3199    9.0960    0.1582 C   0  0  0  0  0
   10.3593    8.3040   -0.3312 C   0  0  0  0  0
   10.1753    6.9349   -0.5078 C   0  0  0  0  0
    9.4877   10.5926    0.2731 C   0  0  0  0  0
    9.9962   11.0830    1.6404 C   0  0  0  0  0
   11.4355   10.6430    1.9187 C   0  0  0  0  0
    9.9128   12.6118    1.6945 C   0  0  0  0  0
    6.6082    6.5247    0.8066 C   0  0  0  0  0
    6.5754    5.5037    1.7731 C   0  0  0  0  0
    5.3657    4.9262    2.1952 C   0  0  0  0  0
    4.1636    5.4206    1.6763 C   0  0  0  0  0
    4.1741    6.4496    0.7362 C   0  0  0  0  0
    5.3855    6.9911    0.3006 C   0  0  0  0  0
    5.3690    3.7901    3.1852 C   0  0  0  0  0
    5.4535    4.2706    4.5516 N   0  0  0  0  0
    4.4038    4.5429    5.3852 C   0  0  0  0  0
    4.9852    4.9095    6.5767 C   0  0  0  0  0
    6.3523    4.8510    6.4909 N   0  0  0  0  0
    6.6051    4.4599    5.2619 C   0  0  0  0  0
   11.1738   10.7154   -5.9364 H   0  0  0  0  0
   12.0477    9.7015   -4.7756 H   0  0  0  0  0
   10.6587   10.6675   -4.2413 H   0  0  0  0  0
   10.5388    8.3404   -6.2342 H   0  0  0  0  0
    9.1548    9.3034   -5.7100 H   0  0  0  0  0
    9.5304    8.5535   -3.3441 H   0  0  0  0  0
   10.9148    7.6110   -3.8519 H   0  0  0  0  0
    9.3720    6.2257   -5.3534 H   0  0  0  0  0
    8.0161    7.1818   -4.7572 H   0  0  0  0  0
   10.4625    3.6767   -1.7448 H   0  0  0  0  0
    7.3223    9.0947    0.9606 H   0  0  0  0  0
   11.3144    8.7529   -0.5974 H   0  0  0  0  0
   11.0054    6.3511   -0.8957 H   0  0  0  0  0
    8.5160   11.0574    0.0560 H   0  0  0  0  0
   10.1554   10.9420   -0.5263 H   0  0  0  0  0
    9.3541   10.6799    2.4337 H   0  0  0  0  0
   12.1087   10.9514    1.1113 H   0  0  0  0  0
   11.5053    9.5564    2.0261 H   0  0  0  0  0
   11.8042   11.0842    2.8510 H   0  0  0  0  0
   10.5338   13.0705    0.9169 H   0  0  0  0  0
   10.2528   12.9882    2.6649 H   0  0  0  0  0
    8.8820   12.9513    1.5481 H   0  0  0  0  0
    7.5109    5.1383    2.1962 H   0  0  0  0  0
    3.2103    5.0027    1.9924 H   0  0  0  0  0
    3.2376    6.8236    0.3300 H   0  0  0  0  0
    5.3682    7.7766   -0.4521 H   0  0  0  0  0
    6.2168    3.1184    3.0046 H   0  0  0  0  0
    4.4589    3.1849    3.0962 H   0  0  0  0  0
    3.3718    4.4614    5.0759 H   0  0  0  0  0
    4.4926    5.2072    7.4930 H   0  0  0  0  0
    7.5899    4.3003    4.8422 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  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 43  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 22  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
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 19 21  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
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 20 51  1  0  0  0
 20 52  1  0  0  0
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 21 54  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 33  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3394207

>  <PubChem CID>
118725967

>  <Formula>
C25H31N3O4S

>  <Molecular Weight>
469.600000

>  <IUPAC Name>
butyl N-[2-[3-(imidazol-1-ylmethyl)phenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamate

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(C=C1)CC(C)C)C2=CC(=CC=C2)CN3C=CN=C3

>  <Isomeric SMILES>
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(C=C1)CC(C)C)C2=CC(=CC=C2)CN3C=CN=C3

>  <InChI Std. ID>
InChI=1S/C25H31N3O4S/c1-4-5-13-32-25(29)27-33(30,31)24-10-9-20(14-19(2)3)16-23(24)22-8-6-7-21(15-22)17-28-12-11-26-18-28/h6-12,15-16,18-19H,4-5,13-14,17H2,1-3H3,(H,27,29)

>  <InChI Key>
COJDOSNZZIULHS-UHFFFAOYSA-N

