
 CHEMBL403153

 72 71  0  0  0  0  0  0  0  0999 V2000
   10.2053    2.3469   10.4384 C   0  0  0  0  0
    9.8982    3.1157    9.1633 C   0  0  0  0  0
    9.5038    2.1765    8.0234 C   0  0  0  0  0
    9.2077    2.9548    6.7403 C   0  0  0  0  0
    8.8618    2.0143    5.5841 C   0  0  0  0  0
    8.5849    2.7867    4.3262 C   0  0  0  0  0
    9.4527    2.8826    3.3054 C   0  0  0  0  0
    9.2046    3.6818    2.0592 C   0  0  0  0  0
    9.8703    5.0225    2.1516 C   0  0  0  0  0
   10.8530    5.4545    1.3459 C   0  0  0  0  0
   11.4398    6.7652    1.5058 C   0  0  0  0  0
   12.4160    7.2547    0.7263 C   0  0  0  0  0
   12.9541    8.5810    0.9379 C   0  0  0  0  0
   13.9207    9.1295    0.1834 C   0  0  0  0  0
   14.5267   10.5194    0.3274 C   0  0  0  0  0
   13.9100   11.4207    1.4427 C   0  0  0  0  0
   14.3572   11.0877    2.8806 C   0  0  0  0  0
   13.4285   11.7191    3.9236 C   0  0  0  0  0
   13.8495   11.3403    5.3386 C   0  0  0  0  0
   12.8926   11.9149    6.3410 C   0  0  0  0  0
   12.9597   13.0223    6.8481 O   0  0  0  0  0
   11.8684   11.0879    6.6190 O   0  0  0  0  0
   14.1500   12.8049    1.1463 O   0  0  0  0  0
   16.3551   10.2563    0.4899 S   0  0  0  0  0
   16.9643   11.9109    0.0104 C   0  0  0  0  0
   18.5046   11.9915    0.0062 C   0  0  0  0  0
   19.1446   11.1115   -1.0946 C   0  0  0  0  0
   20.5930   11.2493   -1.1370 N   0  0  0  0  0
   21.4585   10.6450   -0.2883 C   0  0  0  0  0
   22.6668   10.7977   -0.3031 O   0  0  0  0  0
   20.8689    9.8405    0.6048 O   0  0  0  0  0
   18.9204   13.4062   -0.1568 N   0  0  0  0  0
   10.4841    3.0382   11.2398 H   0  0  0  0  0
   11.0365    1.6510   10.2861 H   0  0  0  0  0
    9.3337    1.7743   10.7710 H   0  0  0  0  0
   10.7803    3.6999    8.8760 H   0  0  0  0  0
    9.0872    3.8272    9.3577 H   0  0  0  0  0
    8.6197    1.5956    8.3128 H   0  0  0  0  0
   10.3153    1.4616    7.8411 H   0  0  0  0  0
   10.0829    3.5607    6.4723 H   0  0  0  0  0
    8.3785    3.6518    6.9166 H   0  0  0  0  0
    7.9745    1.4200    5.8327 H   0  0  0  0  0
    9.6821    1.3036    5.4254 H   0  0  0  0  0
    7.6299    3.3060    4.2750 H   0  0  0  0  0
   10.4170    2.3820    3.3688 H   0  0  0  0  0
    8.1295    3.8346    1.9053 H   0  0  0  0  0
    9.5645    3.1131    1.1939 H   0  0  0  0  0
    9.4977    5.6695    2.9443 H   0  0  0  0  0
   11.2317    4.8172    0.5505 H   0  0  0  0  0
   11.0451    7.3740    2.3179 H   0  0  0  0  0
   12.8250    6.6618   -0.0883 H   0  0  0  0  0
   12.5200    9.1328    1.7673 H   0  0  0  0  0
   14.3196    8.5465   -0.6473 H   0  0  0  0  0
   14.3758   11.0204   -0.6371 H   0  0  0  0  0
   12.8195   11.3256    1.3812 H   0  0  0  0  0
   15.3738   11.4593    3.0579 H   0  0  0  0  0
   14.3714   10.0035    3.0364 H   0  0  0  0  0
   12.3977   11.3865    3.7475 H   0  0  0  0  0
   13.4272   12.8108    3.8187 H   0  0  0  0  0
   14.8524   11.7178    5.5680 H   0  0  0  0  0
   13.8878   10.2522    5.4666 H   0  0  0  0  0
   11.3218   11.5912    7.2586 H   0  0  0  0  0
   14.7341   13.1771    1.8294 H   0  0  0  0  0
   16.5857   12.6350    0.7355 H   0  0  0  0  0
   16.5656   12.1670   -0.9774 H   0  0  0  0  0
   18.8784   11.6754    0.9879 H   0  0  0  0  0
   18.7731   11.4031   -2.0838 H   0  0  0  0  0
   18.9064   10.0538   -0.9453 H   0  0  0  0  0
   21.0185   11.8722   -1.8087 H   0  0  0  0  0
   21.6192    9.4848    1.1224 H   0  0  0  0  0
   18.6847   13.7279   -1.0949 H   0  0  0  0  0
   19.9404   13.4374   -0.1023 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  2  0  0  0
  9 48  1  0  0  0
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 19 20  1  0  0  0
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 20 22  1  0  0  0
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 26 32  1  0  0  0
 26 27  1  0  0  0
 26 66  1  0  0  0
 27 28  1  0  0  0
 27 67  1  0  0  0
 27 68  1  0  0  0
 28 29  1  0  0  0
 28 69  1  0  0  0
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 31 70  1  0  0  0
 32 71  1  0  0  0
 32 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL403153

>  <PubChem CID>
44448209

>  <Formula>
C24H40N2O5S

>  <Molecular Weight>
468.653000

>  <IUPAC Name>
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-(carboxyamino)propyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(CNC(=O)O)N

>  <Isomeric SMILES>
CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](CNC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C24H40N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(27)15-14-17-23(28)29)32-19-20(25)18-26-24(30)31/h6-7,9-13,16,20-22,26-27H,2-5,8,14-15,17-19,25H2,1H3,(H,28,29)(H,30,31)/b7-6-,10-9-,12-11+,16-13+/t20-,21+,22-/m1/s1

>  <InChI Key>
FQJAMDUWBIUICP-ITRMZWSLSA-N

