
 CHEMBL562825

 58 59  0  0  0  0  0  0  0  0999 V2000
    8.8910   -1.7390   -0.8093 C   0  0  0  0  0
    7.8870   -0.9883    0.0499 C   0  0  0  0  0
    7.8084    0.4890   -0.3366 C   0  0  0  0  0
    6.8120    1.2346    0.5522 C   0  0  0  0  0
    6.6831    2.6868    0.1668 C   0  0  0  0  0
    5.6824    3.0988   -0.7211 C   0  0  0  0  0
    5.5419    4.4476   -1.0564 C   0  0  0  0  0
    6.4067    5.4078   -0.5163 C   0  0  0  0  0
    7.4266    4.9902    0.3500 C   0  0  0  0  0
    7.5637    3.6419    0.6881 C   0  0  0  0  0
    6.2335    6.8769   -0.8324 C   0  0  0  0  0
    7.3723    7.4461   -1.6121 N   0  0  0  0  0
    7.3910    6.9697   -3.0280 C   0  0  0  0  0
    8.6208    6.0970   -3.2523 C   0  0  0  0  0
    8.8526    5.8455   -4.7401 C   0  0  0  0  0
   10.0406    5.0797   -4.9421 O   0  0  0  0  0
    9.9800    3.7225   -4.7963 C   0  0  0  0  0
   11.2225    3.1008   -4.6398 C   0  0  0  0  0
   11.3156    1.7169   -4.4853 C   0  0  0  0  0
   10.1599    0.9387   -4.4984 C   0  0  0  0  0
    8.9124    1.5499   -4.6683 C   0  0  0  0  0
    8.8249    2.9427   -4.8176 C   0  0  0  0  0
    7.6540    0.7662   -4.7116 C   0  0  0  0  0
    6.5490    1.2072   -4.9665 O   0  0  0  0  0
    7.8375   -0.5333   -4.4203 O   0  0  0  0  0
    7.5200    9.1314   -1.3960 S   0  0  0  0  0
    6.5385    9.7661   -2.2489 O   0  0  0  0  0
    7.5564    9.3981    0.0259 O   0  0  0  0  0
    9.1473    9.4578   -2.0451 C   0  0  0  0  0
    8.9253   -2.7932   -0.5172 H   0  0  0  0  0
    9.8962   -1.3212   -0.6932 H   0  0  0  0  0
    8.6176   -1.6888   -1.8675 H   0  0  0  0  0
    8.1739   -1.0836    1.1038 H   0  0  0  0  0
    6.9006   -1.4539   -0.0604 H   0  0  0  0  0
    7.5111    0.5786   -1.3890 H   0  0  0  0  0
    8.8017    0.9466   -0.2484 H   0  0  0  0  0
    7.1184    1.1661    1.6041 H   0  0  0  0  0
    5.8259    0.7552    0.4971 H   0  0  0  0  0
    4.9949    2.3716   -1.1483 H   0  0  0  0  0
    4.7429    4.7415   -1.7332 H   0  0  0  0  0
    8.1122    5.7213    0.7746 H   0  0  0  0  0
    8.3559    3.3440    1.3715 H   0  0  0  0  0
    6.1232    7.3877    0.1315 H   0  0  0  0  0
    5.2961    7.0467   -1.3769 H   0  0  0  0  0
    7.4082    7.8190   -3.7195 H   0  0  0  0  0
    6.4823    6.4086   -3.2740 H   0  0  0  0  0
    8.5131    5.1469   -2.7168 H   0  0  0  0  0
    9.5158    6.5691   -2.8284 H   0  0  0  0  0
    9.0298    6.8086   -5.2342 H   0  0  0  0  0
    7.9797    5.4171   -5.2422 H   0  0  0  0  0
   12.1278    3.7041   -4.6308 H   0  0  0  0  0
   12.2885    1.2491   -4.3579 H   0  0  0  0  0
   10.2413   -0.1393   -4.3834 H   0  0  0  0  0
    7.8430    3.3801   -4.9601 H   0  0  0  0  0
    6.9378   -0.9160   -4.4747 H   0  0  0  0  0
    9.8731    8.8493   -1.5026 H   0  0  0  0  0
    9.3621   10.5171   -1.8848 H   0  0  0  0  0
    9.1688    9.2415   -3.1136 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 26  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
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 15 50  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
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 21 22  2  0  0  0
 21 23  1  0  0  0
 22 54  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
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 26 29  1  0  0  0
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 26 27  2  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL562825

>  <PubChem CID>
45269575

>  <Formula>
C22H29NO5S

>  <Molecular Weight>
419.536000

>  <IUPAC Name>
3-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propoxy]benzoic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=CC=C(C=C1)CN(CCCOC2=CC=CC(=C2)C(=O)O)S(=O)(=O)C

>  <Isomeric SMILES>
CCCCC1=CC=C(C=C1)CN(CCCOC2=CC=CC(=C2)C(=O)O)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H29NO5S/c1-3-4-7-18-10-12-19(13-11-18)17-23(29(2,26)27)14-6-15-28-21-9-5-8-20(16-21)22(24)25/h5,8-13,16H,3-4,6-7,14-15,17H2,1-2H3,(H,24,25)

>  <InChI Key>
SCRPHQKECRGPDJ-UHFFFAOYSA-N

