
 CHEMBL314200

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.1578    1.5456    4.3536 C   0  0  0  0  0
    2.4970    1.7999    3.7292 C   0  0  0  0  0
    3.2261    2.9526    4.0452 C   0  0  0  0  0
    4.4447    3.2146    3.4172 C   0  0  0  0  0
    4.9716    2.2987    2.5074 C   0  0  0  0  0
    4.2484    1.1510    2.1814 C   0  0  0  0  0
    3.0113    0.9088    2.7798 C   0  0  0  0  0
    5.0611    4.3869    3.7665 O   0  0  0  0  0
    5.5396    5.1585    2.6596 C   0  0  0  0  0
    4.3932    5.7697    1.8557 C   0  0  0  0  0
    4.9099    6.4273    0.5870 C   0  0  0  0  0
    3.8173    6.9378   -0.1739 O   0  0  0  0  0
    3.6800    8.2921   -0.2736 C   0  0  0  0  0
    2.9539    8.7281   -1.3824 C   0  0  0  0  0
    2.7308   10.0909   -1.6002 C   0  0  0  0  0
    3.2276   11.0445   -0.7059 C   0  0  0  0  0
    3.9400   10.5959    0.4174 C   0  0  0  0  0
    4.1572    9.2301    0.6385 C   0  0  0  0  0
    2.9221   12.4708   -0.8753 C   0  0  0  0  0
    1.7283   12.9500   -0.2957 C   0  0  0  0  0
    1.3738   14.2962   -0.3599 C   0  0  0  0  0
    2.2142   15.1959   -0.9991 C   0  0  0  0  0
    3.4007   14.7458   -1.5770 C   0  0  0  0  0
    3.7676   13.3845   -1.5434 C   0  0  0  0  0
    5.0728   12.9839   -2.2058 C   0  0  0  0  0
    5.0185   12.7848   -3.7332 C   0  0  0  0  0
    4.5898   14.0341   -4.5122 C   0  0  0  0  0
    6.4179   12.4431   -4.2161 C   0  0  0  0  0
    7.3402   13.2505   -4.1641 O   0  0  0  0  0
    6.6528   11.2319   -4.8847 N   0  0  0  0  0
    6.2622    9.7178   -4.3118 S   0  0  0  0  0
    4.8531    9.6659   -4.0089 O   0  0  0  0  0
    6.8676    8.7779   -5.2316 O   0  0  0  0  0
    7.0916    9.3776   -2.7723 C   0  0  0  0  0
    6.9997    8.2997   -1.9108 C   0  0  0  0  0
    7.8752    8.4171   -0.7923 C   0  0  0  0  0
    8.6035    9.5839   -0.8309 C   0  0  0  0  0
    8.2696   10.4945   -2.2359 S   0  0  0  0  0
    1.0018    2.1782    5.2337 H   0  0  0  0  0
    1.0800    0.5035    4.6799 H   0  0  0  0  0
    0.3628    1.7568    3.6316 H   0  0  0  0  0
    2.8381    3.6687    4.7656 H   0  0  0  0  0
    5.9418    2.4520    2.0479 H   0  0  0  0  0
    4.6486    0.4443    1.4590 H   0  0  0  0  0
    2.4522    0.0168    2.5061 H   0  0  0  0  0
    6.2264    4.5812    2.0314 H   0  0  0  0  0
    6.1408    5.9705    3.0864 H   0  0  0  0  0
    3.8493    6.4942    2.4741 H   0  0  0  0  0
    3.6447    5.0144    1.5883 H   0  0  0  0  0
    5.3909    5.6668   -0.0398 H   0  0  0  0  0
    5.6814    7.1715    0.8040 H   0  0  0  0  0
    2.5613    8.0035   -2.0918 H   0  0  0  0  0
    2.1607   10.4004   -2.4735 H   0  0  0  0  0
    4.3072   11.3157    1.1466 H   0  0  0  0  0
    4.6751    8.9343    1.5441 H   0  0  0  0  0
    1.0669   12.2586    0.2252 H   0  0  0  0  0
    0.4497   14.6381    0.0978 H   0  0  0  0  0
    1.9509   16.2492   -1.0467 H   0  0  0  0  0
    4.0479   15.4753   -2.0606 H   0  0  0  0  0
    5.4551   12.0678   -1.7412 H   0  0  0  0  0
    5.8268   13.7431   -1.9537 H   0  0  0  0  0
    4.3146   11.9901   -3.9870 H   0  0  0  0  0
    5.1847   14.9091   -4.2249 H   0  0  0  0  0
    3.5332   14.2650   -4.3517 H   0  0  0  0  0
    4.7317   13.8884   -5.5896 H   0  0  0  0  0
    7.5716   11.2033   -5.3234 H   0  0  0  0  0
    6.3280    7.4678   -2.0900 H   0  0  0  0  0
    7.9656    7.6877    0.0028 H   0  0  0  0  0
    9.3305    9.9372   -0.1115 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 54  1  0  0  0
 18 55  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 22  2  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 23 24  2  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 63  1  0  0  0
 27 64  1  0  0  0
 27 65  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 31 34  1  0  0  0
 31 33  2  0  0  0
 31 32  2  0  0  0
 34 35  2  0  0  0
 34 38  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 36 37  2  0  0  0
 36 68  1  0  0  0
 37 38  1  0  0  0
 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL314200

>  <PubChem CID>
12112239

>  <Formula>
C30H31NO5S2

>  <Molecular Weight>
549.700000

>  <IUPAC Name>
2-methyl-3-[2-[4-[3-(3-methylphenoxy)propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC=C1)OCCCOC2=CC=C(C=C2)C3=CC=CC=C3CC(C)C(=O)NS(=O)(=O)C4=CC=CS4

>  <Isomeric SMILES>
CC1=CC(=CC=C1)OCCCOC2=CC=C(C=C2)C3=CC=CC=C3CC(C)C(=O)NS(=O)(=O)C4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C30H31NO5S2/c1-22-8-5-10-27(20-22)36-18-7-17-35-26-15-13-24(14-16-26)28-11-4-3-9-25(28)21-23(2)30(32)31-38(33,34)29-12-6-19-37-29/h3-6,8-16,19-20,23H,7,17-18,21H2,1-2H3,(H,31,32)

>  <InChI Key>
CCCNLSVRJPFWGZ-UHFFFAOYSA-N

