
 CHEMBL293242

 64 65  0  0  0  0  0  0  0  0999 V2000
    8.1423    1.6246    0.0780 C   0  0  0  0  0
    7.0706    2.6797    0.3102 C   0  0  0  0  0
    6.9901    3.6639   -0.8571 C   0  0  0  0  0
    6.0322    4.8485   -0.6061 C   0  0  0  0  0
    6.5770    5.8700    0.4505 C   0  0  0  0  0
    6.2230    7.0103   -0.5182 C   0  0  0  0  0
    6.2615    5.9838   -1.6634 C   0  0  0  0  0
    4.5319    4.4999   -0.4259 C   0  0  0  0  0
    3.9838    3.6348   -1.5779 C   0  0  0  0  0
    2.5315    3.2716   -1.4002 C   0  0  0  0  0
    1.5053    4.0450   -1.7915 C   0  0  0  0  0
    0.0329    3.7145   -1.6620 C   0  0  0  0  0
   -0.3608    2.5746   -0.6955 C   0  0  0  0  0
   -1.8831    2.6332   -0.6685 C   0  0  0  0  0
   -2.1247    4.1140   -0.8348 C   0  0  0  0  0
   -3.2386    4.6183   -0.7449 O   0  0  0  0  0
   -0.8489    4.8808   -1.1626 C   0  0  0  0  0
   -1.0720    5.9816   -2.2014 C   0  0  0  0  0
   -1.6294    7.2246   -1.5624 C   0  0  0  0  0
   -0.9072    8.3264   -1.3062 C   0  0  0  0  0
   -1.4631    9.5375   -0.6130 C   0  0  0  0  0
   -0.9036    9.6537    0.8049 C   0  0  0  0  0
   -1.4775   10.8632    1.5312 C   0  0  0  0  0
   -0.9626   10.9208    2.9403 C   0  0  0  0  0
   -1.4810   10.4177    3.9220 O   0  0  0  0  0
    0.2079   11.5807    3.0390 O   0  0  0  0  0
    0.0930    2.7936    0.6420 O   0  0  0  0  0
    4.3356    3.8813    0.8489 O   0  0  0  0  0
    8.1815    0.9345    0.9265 H   0  0  0  0  0
    9.1294    2.0824   -0.0347 H   0  0  0  0  0
    7.9257    1.0418   -0.8226 H   0  0  0  0  0
    7.2834    3.2119    1.2441 H   0  0  0  0  0
    6.1178    2.1605    0.4410 H   0  0  0  0  0
    6.7090    3.1330   -1.7737 H   0  0  0  0  0
    8.0012    4.0508   -1.0429 H   0  0  0  0  0
    7.6540    5.7948    0.6443 H   0  0  0  0  0
    6.0593    5.9034    1.4131 H   0  0  0  0  0
    5.2329    7.4474   -0.3476 H   0  0  0  0  0
    6.9562    7.8186   -0.5847 H   0  0  0  0  0
    5.4883    6.1152   -2.4259 H   0  0  0  0  0
    7.2337    5.9520   -2.1712 H   0  0  0  0  0
    3.9455    5.4268   -0.3887 H   0  0  0  0  0
    4.5336    2.6891   -1.6434 H   0  0  0  0  0
    4.1291    4.1434   -2.5380 H   0  0  0  0  0
    2.3516    2.3018   -0.9420 H   0  0  0  0  0
    1.7396    4.9913   -2.2788 H   0  0  0  0  0
   -0.3054    3.4326   -2.6709 H   0  0  0  0  0
   -0.0014    1.5947   -1.0248 H   0  0  0  0  0
   -2.3195    2.1131   -1.5256 H   0  0  0  0  0
   -2.3087    2.2823    0.2744 H   0  0  0  0  0
   -0.4456    5.2898   -0.2265 H   0  0  0  0  0
   -1.7676    5.6491   -2.9814 H   0  0  0  0  0
   -0.1327    6.2278   -2.7080 H   0  0  0  0  0
   -2.6790    7.1859   -1.2700 H   0  0  0  0  0
    0.1451    8.3632   -1.5805 H   0  0  0  0  0
   -2.5583    9.4928   -0.5768 H   0  0  0  0  0
   -1.2016   10.4275   -1.1969 H   0  0  0  0  0
    0.1915    9.7274    0.7724 H   0  0  0  0  0
   -1.1340    8.7424    1.3733 H   0  0  0  0  0
   -2.5715   10.8164    1.5745 H   0  0  0  0  0
   -1.2233   11.7961    1.0160 H   0  0  0  0  0
    0.4316   11.5182    3.9917 H   0  0  0  0  0
    0.9840    3.1858    0.6208 H   0  0  0  0  0
    4.2158    2.9268    0.7197 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  7  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 28  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  2  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 62  1  0  0  0
 27 63  1  0  0  0
 28 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL293242

>  <PubChem CID>
44304199

>  <Formula>
C23H36O5

>  <Molecular Weight>
392.536000

>  <IUPAC Name>
(E)-7-[(1R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1(CCC1)C(CC=CC2C(CC(=O)C2CC=CCCCC(=O)O)O)O

>  <Isomeric SMILES>
CCCC1(CCC1)[C@H](C/C=C/C2[C@@H](CC(=O)[C@@H]2C/C=C/CCCC(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C23H36O5/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h3,5,7,10,17-18,20-21,25-26H,2,4,6,8-9,11-16H2,1H3,(H,27,28)/b5-3+,10-7+/t17-,18?,20-,21+/m1/s1

>  <InChI Key>
HJVBXPOYFHMZAS-DXLHXWNHSA-N

