
 CHEMBL214671

 66 69  0  0  0  0  0  0  0  0999 V2000
   12.5683    9.2938   -3.5679 C   0  0  0  0  0
   11.8131    8.0898   -4.1100 C   0  0  0  0  0
   11.2057    7.2678   -2.9789 C   0  0  0  0  0
   10.4358    6.0543   -3.4928 C   0  0  0  0  0
    9.8744    5.3496   -2.3742 O   0  0  0  0  0
   10.6558    4.3974   -1.8127 C   0  0  0  0  0
   11.7498    4.0518   -2.2328 O   0  0  0  0  0
   10.1635    3.8441   -0.6436 N   0  0  0  0  0
    8.7645    4.2564    0.1243 S   0  0  0  0  0
    7.6702    4.0576   -0.7989 O   0  0  0  0  0
    8.7935    3.5817    1.4061 O   0  0  0  0  0
    8.7489    5.9913    0.5424 C   0  0  0  0  0
    7.7300    6.9011    0.7886 C   0  0  0  0  0
    8.2456    8.2313    0.9495 C   0  0  0  0  0
    9.6208    8.2903    0.8581 C   0  0  0  0  0
   10.2902    6.7250    0.7140 S   0  0  0  0  0
   10.5017    9.5074    0.8438 C   0  0  0  0  0
   11.2418    9.7443    2.1368 C   0  0  0  0  0
   12.5696    9.3144    2.2819 C   0  0  0  0  0
   13.2650    9.5138    3.4768 C   0  0  0  0  0
   12.6376   10.1742    4.5324 C   0  0  0  0  0
   11.3158   10.6074    4.4000 C   0  0  0  0  0
   10.6178   10.3871    3.2124 C   0  0  0  0  0
   14.5494    9.0431    3.4799 O   0  0  0  0  0
   15.1394    8.8434    4.7587 C   0  0  0  0  0
    6.3188    6.5328    0.7650 C   0  0  0  0  0
    5.8263    5.4909    1.5588 C   0  0  0  0  0
    4.4765    5.1305    1.4953 C   0  0  0  0  0
    3.5916    5.8218    0.6563 C   0  0  0  0  0
    4.0826    6.8860   -0.1126 C   0  0  0  0  0
    5.4338    7.2367   -0.0594 C   0  0  0  0  0
    2.1470    5.4041    0.5527 C   0  0  0  0  0
    1.9175    4.5720   -0.6149 N   0  0  0  0  0
    2.0029    3.2083   -0.6731 C   0  0  0  0  0
    1.6608    2.8875   -1.9663 C   0  0  0  0  0
    1.3504    4.0147   -2.6827 N   0  0  0  0  0
    1.5176    5.0128   -1.8448 C   0  0  0  0  0
   12.9972    9.8754   -4.3898 H   0  0  0  0  0
   13.3857    8.9805   -2.9103 H   0  0  0  0  0
   11.9029    9.9502   -2.9975 H   0  0  0  0  0
   12.4986    7.4679   -4.6969 H   0  0  0  0  0
   11.0232    8.4342   -4.7872 H   0  0  0  0  0
   10.5296    7.8940   -2.3836 H   0  0  0  0  0
   11.9944    6.9395   -2.2908 H   0  0  0  0  0
   11.0660    5.3995   -4.1062 H   0  0  0  0  0
    9.5988    6.3769   -4.1207 H   0  0  0  0  0
   10.7365    3.1588   -0.1674 H   0  0  0  0  0
    7.6251    9.1091    1.0909 H   0  0  0  0  0
    9.8961   10.3953    0.6169 H   0  0  0  0  0
   11.2172    9.4356    0.0133 H   0  0  0  0  0
   13.0730    8.8073    1.4612 H   0  0  0  0  0
   13.1527   10.3756    5.4653 H   0  0  0  0  0
   10.8296   11.1205    5.2259 H   0  0  0  0  0
    9.5876   10.7259    3.1295 H   0  0  0  0  0
   16.0918    8.3258    4.6090 H   0  0  0  0  0
   14.5102    8.2080    5.3915 H   0  0  0  0  0
   15.3538    9.7990    5.2473 H   0  0  0  0  0
    6.4843    4.9362    2.2248 H   0  0  0  0  0
    4.1289    4.2937    2.0981 H   0  0  0  0  0
    3.4233    7.4386   -0.7784 H   0  0  0  0  0
    5.7913    8.0483   -0.6890 H   0  0  0  0  0
    1.4932    6.2815    0.4825 H   0  0  0  0  0
    1.8308    4.8374    1.4364 H   0  0  0  0  0
    2.3005    2.6013    0.1699 H   0  0  0  0  0
    1.6186    1.9051   -2.4184 H   0  0  0  0  0
    1.3660    6.0586   -2.0769 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  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 47  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 16  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
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 15 16  1  0  0  0
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 24 25  1  0  0  0
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 25 57  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 33 37  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 36 37  2  0  0  0
 37 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL214671

>  <PubChem CID>
11994288

>  <Formula>
C27H29N3O5S2

>  <Molecular Weight>
539.665000

>  <IUPAC Name>
butyl N-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-[(3-methoxyphenyl)methyl]thiophen-2-yl]sulfonylcarbamate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC2=CC(=CC=C2)OC)C3=CC=C(C=C3)CN4C=CN=C4

>  <Isomeric SMILES>
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC2=CC(=CC=C2)OC)C3=CC=C(C=C3)CN4C=CN=C4

>  <InChI Std. ID>
InChI=1S/C27H29N3O5S2/c1-3-4-14-35-27(31)29-37(32,33)26-25(17-24(36-26)16-21-6-5-7-23(15-21)34-2)22-10-8-20(9-11-22)18-30-13-12-28-19-30/h5-13,15,17,19H,3-4,14,16,18H2,1-2H3,(H,29,31)

>  <InChI Key>
BECFIRDMFABPHG-UHFFFAOYSA-N

