
 CHEMBL602591

 58 59  0  0  0  0  0  0  0  0999 V2000
    1.9455    0.4826    0.7001 C   0  0  0  0  0
    3.4145    0.7115    1.0357 C   0  0  0  0  0
    4.3638   -0.4750    0.7279 C   0  0  0  0  0
    3.9602   -1.7170    1.5524 C   0  0  0  0  0
    4.3257   -0.8645   -0.7595 C   0  0  0  0  0
    5.7979   -0.0617    1.1582 C   0  0  0  0  0
    6.2811   -0.4886    2.2046 O   0  0  0  0  0
    6.4121    0.8614    0.3231 N   0  0  0  0  0
    7.6935    1.4401    0.4803 C   0  0  0  0  0
    8.1072    2.3711   -0.4725 C   0  0  0  0  0
    9.3430    3.0473   -0.3551 C   0  0  0  0  0
   10.2218    2.7549    0.7121 C   0  0  0  0  0
    9.8233    1.7612    1.6402 C   0  0  0  0  0
    8.5635    1.1401    1.5231 C   0  0  0  0  0
   10.7014    1.3373    2.7929 C   0  0  0  0  0
   11.5790    3.3911    0.8628 C   0  0  0  0  0
    9.7270    4.2043   -1.6885 S   0  0  0  0  0
   11.1590    4.3803   -1.7676 O   0  0  0  0  0
    8.9879    3.7532   -2.8539 O   0  0  0  0  0
    9.0053    5.6909   -1.1626 N   0  0  0  0  0
    7.5201    5.6516   -1.1024 C   0  0  0  0  0
    6.8520    7.0123   -0.9188 C   0  0  0  0  0
    6.9896    7.5372    0.5060 C   0  0  0  0  0
    8.2716    8.3233    0.7552 C   0  0  0  0  0
    9.4913    7.8642   -0.0358 C   0  0  0  0  0
    9.7009    6.3544   -0.0305 C   0  0  0  0  0
    1.3565    1.3571    0.9971 H   0  0  0  0  0
    1.5351   -0.3813    1.2303 H   0  0  0  0  0
    1.7988    0.3356   -0.3739 H   0  0  0  0  0
    3.4885    0.9620    2.1028 H   0  0  0  0  0
    3.7497    1.6074    0.4981 H   0  0  0  0  0
    3.8866   -1.4809    2.6206 H   0  0  0  0  0
    4.7039   -2.5163    1.4451 H   0  0  0  0  0
    2.9965   -2.1271    1.2337 H   0  0  0  0  0
    4.4031    0.0103   -1.4142 H   0  0  0  0  0
    3.3908   -1.3749   -1.0176 H   0  0  0  0  0
    5.1515   -1.5398   -1.0107 H   0  0  0  0  0
    5.8924    1.1636   -0.4898 H   0  0  0  0  0
    7.4616    2.5874   -1.3220 H   0  0  0  0  0
    8.2953    0.4001    2.2717 H   0  0  0  0  0
   10.3131    0.4411    3.2888 H   0  0  0  0  0
   10.7540    2.1361    3.5392 H   0  0  0  0  0
   11.7078    1.0898    2.4402 H   0  0  0  0  0
   11.9410    3.3511    1.8944 H   0  0  0  0  0
   11.5616    4.4539    0.6333 H   0  0  0  0  0
   12.3074    2.8843    0.2243 H   0  0  0  0  0
    7.1932    4.9782   -0.3046 H   0  0  0  0  0
    7.1470    5.2507   -2.0527 H   0  0  0  0  0
    7.2107    7.7408   -1.6546 H   0  0  0  0  0
    5.7811    6.8759   -1.1159 H   0  0  0  0  0
    6.1403    8.1901    0.7367 H   0  0  0  0  0
    6.9270    6.7057    1.2189 H   0  0  0  0  0
    8.0943    9.3813    0.5240 H   0  0  0  0  0
    8.4975    8.2853    1.8291 H   0  0  0  0  0
    9.4398    8.2411   -1.0646 H   0  0  0  0  0
   10.3688    8.3442    0.4168 H   0  0  0  0  0
   10.7789    6.2226   -0.1614 H   0  0  0  0  0
    9.4151    5.9031    0.9250 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 26  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL602591

>  <PubChem CID>
46224630

>  <Formula>
C20H32N2O3S

>  <Molecular Weight>
380.547000

>  <IUPAC Name>
N-[3-(azepan-1-ylsulfonyl)-4,5-dimethylphenyl]-2,2-dimethylbutanamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C)(C)C(=O)NC1=CC(=C(C(=C1)C)C)S(=O)(=O)N2CCCCCC2

>  <Isomeric SMILES>
CCC(C)(C)C(=O)NC1=CC(=C(C(=C1)C)C)S(=O)(=O)N2CCCCCC2

>  <InChI Std. ID>
InChI=1S/C20H32N2O3S/c1-6-20(4,5)19(23)21-17-13-15(2)16(3)18(14-17)26(24,25)22-11-9-7-8-10-12-22/h13-14H,6-12H2,1-5H3,(H,21,23)

>  <InChI Key>
BOFBXHXQNKHAHR-UHFFFAOYSA-N

