
 CHEMBL281977

 72 77  0  0  0  0  0  0  0  0999 V2000
    5.0536    3.4375   -4.3689 C   0  0  0  0  0
    5.8820    4.4763   -3.7185 C   0  0  0  0  0
    5.5338    5.3232   -2.6889 C   0  0  0  0  0
    6.6034    6.0880   -2.3461 O   0  0  0  0  0
    7.6774    5.7708   -3.1630 N   0  0  0  0  0
    7.2433    4.7940   -3.9679 C   0  0  0  0  0
    8.1557    4.1758   -4.9596 C   0  0  0  0  0
    4.2375    5.3854   -2.0842 N   0  0  0  0  0
    4.2852    4.6757   -0.5400 S   0  0  0  0  0
    4.3509    3.2418   -0.7296 O   0  0  0  0  0
    5.2721    5.3713    0.2584 O   0  0  0  0  0
    2.6736    5.0358    0.1535 C   0  0  0  0  0
    2.6748    5.6018    1.4426 C   0  0  0  0  0
    1.4852    5.7533    2.1486 C   0  0  0  0  0
    0.2865    5.3579    1.5683 C   0  0  0  0  0
    0.2729    4.8269    0.2752 C   0  0  0  0  0
    1.4588    4.6506   -0.4657 C   0  0  0  0  0
    1.3541    3.9552   -1.7644 C   0  0  0  0  0
    1.1815    4.5986   -3.0175 C   0  0  0  0  0
    1.3114    3.8081   -4.1825 C   0  0  0  0  0
    1.4706    2.4132   -4.1438 C   0  0  0  0  0
    1.4999    1.7861   -2.9019 C   0  0  0  0  0
    1.4620    2.5475   -1.7345 C   0  0  0  0  0
    1.6422    1.6258   -5.3601 C   0  0  0  0  0
    1.5157    0.3256   -5.5444 N   0  0  0  0  0
    1.8537    0.1419   -6.8610 C   0  0  0  0  0
    2.2010    1.3425   -7.4247 C   0  0  0  0  0
    2.0673    2.3078   -6.4737 O   0  0  0  0  0
    0.9833    6.1051   -3.1774 C   0  0  0  0  0
   -0.2912    6.5314   -3.8040 N   0  0  0  0  0
   -0.3368    6.5634   -5.2623 C   0  0  0  0  0
   -1.1739    7.2930   -3.0159 C   0  0  0  0  0
   -0.9200    7.5053   -1.8279 O   0  0  0  0  0
   -2.3788    7.8596   -3.6070 C   0  0  0  0  0
   -3.3683    7.2322   -4.3517 C   0  0  0  0  0
   -4.3788    8.1776   -4.6707 C   0  0  0  0  0
   -5.5831    8.1086   -5.4001 C   0  0  0  0  0
   -6.3864    9.2479   -5.5197 C   0  0  0  0  0
   -6.0020   10.4469   -4.9297 C   0  0  0  0  0
   -4.8093   10.5395   -4.2053 C   0  0  0  0  0
   -4.0114    9.3868   -4.0813 C   0  0  0  0  0
   -2.8184    9.1647   -3.4166 N   0  0  0  0  0
   -2.1079   10.1755   -2.6573 C   0  0  0  0  0
    5.6493    2.7800   -5.0074 H   0  0  0  0  0
    4.2804    3.9040   -4.9860 H   0  0  0  0  0
    4.5679    2.8096   -3.6148 H   0  0  0  0  0
    8.2008    3.0918   -4.8104 H   0  0  0  0  0
    9.1738    4.5688   -4.8797 H   0  0  0  0  0
    7.7950    4.3662   -5.9757 H   0  0  0  0  0
    3.6021    4.8154   -2.6339 H   0  0  0  0  0
    3.6074    5.8867    1.9288 H   0  0  0  0  0
    1.4989    6.1573    3.1580 H   0  0  0  0  0
   -0.6424    5.4490    2.1256 H   0  0  0  0  0
   -0.6821    4.5139   -0.1459 H   0  0  0  0  0
    1.3198    4.2898   -5.1563 H   0  0  0  0  0
    1.6056    0.7043   -2.8311 H   0  0  0  0  0
    1.5555    2.0294   -0.7785 H   0  0  0  0  0
    1.8356   -0.8352   -7.3234 H   0  0  0  0  0
    2.5366    1.6642   -8.3992 H   0  0  0  0  0
    1.8028    6.4993   -3.7928 H   0  0  0  0  0
    1.1081    6.5939   -2.2076 H   0  0  0  0  0
   -0.1580    5.5695   -5.6706 H   0  0  0  0  0
    0.4340    7.2532   -5.6182 H   0  0  0  0  0
   -1.2876    6.9004   -5.6680 H   0  0  0  0  0
   -3.3668    6.1873   -4.6347 H   0  0  0  0  0
   -5.8935    7.1765   -5.8630 H   0  0  0  0  0
   -7.3200    9.1947   -6.0750 H   0  0  0  0  0
   -6.6388   11.3242   -5.0263 H   0  0  0  0  0
   -4.5285   11.4830   -3.7482 H   0  0  0  0  0
   -2.7742   11.0096   -2.4269 H   0  0  0  0  0
   -1.2683   10.5275   -3.2627 H   0  0  0  0  0
   -1.7632    9.7549   -1.7124 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
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 14 15  2  0  0  0
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 15 16  1  0  0  0
 15 53  1  0  0  0
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 19 20  1  0  0  0
 19 29  1  0  0  0
 20 21  2  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
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 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
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 29 30  1  0  0  0
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 31 64  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 42  1  0  0  0
 34 35  2  0  0  0
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 37 38  1  0  0  0
 37 66  1  0  0  0
 38 39  2  0  0  0
 38 67  1  0  0  0
 39 40  1  0  0  0
 39 68  1  0  0  0
 40 41  2  0  0  0
 40 69  1  0  0  0
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 43 70  1  0  0  0
 43 71  1  0  0  0
 43 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL281977

>  <PubChem CID>
11124821

>  <Formula>
C32H29N5O5S

>  <Molecular Weight>
595.674000

>  <IUPAC Name>
N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N,1-dimethylindole-2-carboxamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=C(C=C(C=C3)C4=NC=CO4)CN(C)C(=O)C5=CC6=CC=CC=C6N5C

>  <Isomeric SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=C(C=C(C=C3)C4=NC=CO4)CN(C)C(=O)C5=CC6=CC=CC=C6N5C

>  <InChI Std. ID>
InChI=1S/C32H29N5O5S/c1-20-21(2)34-42-30(20)35-43(39,40)29-12-8-6-10-26(29)25-14-13-23(31-33-15-16-41-31)17-24(25)19-36(3)32(38)28-18-22-9-5-7-11-27(22)37(28)4/h5-18,35H,19H2,1-4H3

>  <InChI Key>
AOOKNPITEDSSNB-UHFFFAOYSA-N

