
 CHEMBL562411

 63 63  0  0  0  0  0  0  0  0999 V2000
    8.4837   -3.8991    3.8465 C   0  0  0  0  0
    9.0192   -3.0322    2.7190 C   0  0  0  0  0
    8.5526   -1.5825    2.8535 C   0  0  0  0  0
    9.0638   -0.7322    1.6898 C   0  0  0  0  0
    8.6252    0.7284    1.8236 C   0  0  0  0  0
    9.1445    1.6121    0.6821 C   0  0  0  0  0
    8.5247    1.2832   -0.6608 C   0  0  0  0  0
    7.2057    1.6571   -0.9583 C   0  0  0  0  0
    6.6347    1.3382   -2.1918 C   0  0  0  0  0
    7.3657    0.6242   -3.1493 C   0  0  0  0  0
    8.6781    0.2362   -2.8495 C   0  0  0  0  0
    9.2544    0.5690   -1.6212 C   0  0  0  0  0
    6.7557    0.2666   -4.4868 C   0  0  0  0  0
    6.4025   -1.1819   -4.6018 N   0  0  0  0  0
    5.2280   -1.5476   -3.7525 C   0  0  0  0  0
    5.6646   -2.5561   -2.6892 C   0  0  0  0  0
    4.4747   -3.0063   -1.8400 C   0  0  0  0  0
    4.8671   -4.1107   -0.8571 C   0  0  0  0  0
    3.6626   -4.5677   -0.0334 C   0  0  0  0  0
    4.0281   -5.7083    0.9078 C   0  0  0  0  0
    2.8292   -6.1321    1.7059 C   0  0  0  0  0
    2.4714   -5.6655    2.7736 O   0  0  0  0  0
    2.1090   -7.0918    1.0951 O   0  0  0  0  0
    6.3220   -1.6844   -6.2302 S   0  0  0  0  0
    5.0594   -1.2204   -6.7660 O   0  0  0  0  0
    7.5747   -1.3327   -6.8638 O   0  0  0  0  0
    6.2704   -3.4604   -6.0884 C   0  0  0  0  0
    8.8742    2.9771    1.0116 O   0  0  0  0  0
    8.8401   -4.9280    3.7346 H   0  0  0  0  0
    7.3892   -3.9165    3.8409 H   0  0  0  0  0
    8.8177   -3.5275    4.8204 H   0  0  0  0  0
    8.6850   -3.4447    1.7597 H   0  0  0  0  0
   10.1148   -3.0709    2.7241 H   0  0  0  0  0
    8.9118   -1.1667    3.8027 H   0  0  0  0  0
    7.4566   -1.5483    2.8783 H   0  0  0  0  0
    8.6879   -1.1551    0.7514 H   0  0  0  0  0
   10.1589   -0.7811    1.6525 H   0  0  0  0  0
    8.9918    1.1317    2.7767 H   0  0  0  0  0
    7.5306    0.7880    1.8815 H   0  0  0  0  0
   10.2358    1.5270    0.6185 H   0  0  0  0  0
    6.6159    2.2030   -0.2234 H   0  0  0  0  0
    5.6128    1.6498   -2.3964 H   0  0  0  0  0
    9.2576   -0.3286   -3.5777 H   0  0  0  0  0
   10.2757    0.2545   -1.4160 H   0  0  0  0  0
    7.4894    0.5501   -5.2504 H   0  0  0  0  0
    5.8656    0.8795   -4.6781 H   0  0  0  0  0
    4.4263   -1.9799   -4.3614 H   0  0  0  0  0
    4.7877   -0.6648   -3.2761 H   0  0  0  0  0
    6.4336   -2.1153   -2.0436 H   0  0  0  0  0
    6.1233   -3.4278   -3.1703 H   0  0  0  0  0
    3.6752   -3.3736   -2.4953 H   0  0  0  0  0
    4.0719   -2.1471   -1.2900 H   0  0  0  0  0
    5.6572   -3.7486   -0.1883 H   0  0  0  0  0
    5.2767   -4.9643   -1.4110 H   0  0  0  0  0
    2.8557   -4.8900   -0.7038 H   0  0  0  0  0
    3.2677   -3.7230    0.5450 H   0  0  0  0  0
    4.8144   -5.4079    1.6095 H   0  0  0  0  0
    4.4141   -6.5730    0.3556 H   0  0  0  0  0
    1.3585   -7.2508    1.7054 H   0  0  0  0  0
    7.1472   -3.7967   -5.5323 H   0  0  0  0  0
    6.2954   -3.8741   -7.0993 H   0  0  0  0  0
    5.3462   -3.7649   -5.5964 H   0  0  0  0  0
    8.9432    3.4859    0.1850 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 28  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 24  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 59  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 60  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 28 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL562411

>  <PubChem CID>
10223499

>  <Formula>
C21H35NO5S

>  <Molecular Weight>
413.573000

>  <IUPAC Name>
7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]heptanoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCC(C1=CC=C(C=C1)CN(CCCCCCC(=O)O)S(=O)(=O)C)O

>  <Isomeric SMILES>
CCCCCC(C1=CC=C(C=C1)CN(CCCCCCC(=O)O)S(=O)(=O)C)O

>  <InChI Std. ID>
InChI=1S/C21H35NO5S/c1-3-4-7-10-20(23)19-14-12-18(13-15-19)17-22(28(2,26)27)16-9-6-5-8-11-21(24)25/h12-15,20,23H,3-11,16-17H2,1-2H3,(H,24,25)

>  <InChI Key>
PEGKTVODCSBWQI-UHFFFAOYSA-N

