
 CHEMBL116836

 61 64  0  0  0  0  0  0  0  0999 V2000
   -0.0073    0.3128    0.5625 C   0  0  0  0  0
    1.3914   -0.0949    0.0868 C   0  0  0  0  0
    2.0334   -1.3647    0.7586 C   0  0  0  0  0
    1.7520   -1.5273    2.2542 C   0  0  0  0  0
    2.1918   -0.2816    3.0917 C   0  0  0  0  0
    2.4740    0.9847    2.2149 C   0  0  0  0  0
    2.6396    0.6401    0.7268 C   0  0  0  0  0
    3.4152   -0.6936    0.5213 C   0  0  0  0  0
    3.6531    1.7512    2.5791 N   0  0  0  0  0
    3.5870    2.7710    3.5107 C   0  0  0  0  0
    2.5508    3.0466    4.1062 O   0  0  0  0  0
    4.8437    3.4871    3.7559 C   0  0  0  0  0
    5.8771    3.5807    2.8410 C   0  0  0  0  0
    7.1981    4.4914    3.4080 S   0  0  0  0  0
    6.4197    4.8276    4.9024 C   0  0  0  0  0
    5.1523    4.2358    4.9653 C   0  0  0  0  0
    4.3965    4.4386    6.1509 C   0  0  0  0  0
    4.9142    5.1989    7.1970 C   0  0  0  0  0
    6.1684    5.7735    7.1142 C   0  0  0  0  0
    6.9399    5.5971    5.9654 C   0  0  0  0  0
    4.1831    5.3745    8.3055 F   0  0  0  0  0
    3.3187   -0.6610    4.0902 C   0  0  0  0  0
    2.8306   -1.6453    5.1247 C   0  0  0  0  0
    3.1074   -2.9593    5.1179 C   0  0  0  0  0
    2.4880   -3.9366    6.0751 C   0  0  0  0  0
    1.1506   -4.4433    5.5305 C   0  0  0  0  0
    0.5278   -5.4907    6.4455 C   0  0  0  0  0
   -0.8179   -5.9087    5.9220 C   0  0  0  0  0
   -1.7640   -5.1766    5.6838 O   0  0  0  0  0
   -0.9128   -7.2366    5.7246 O   0  0  0  0  0
    1.3740   -0.1235   -1.4531 C   0  0  0  0  0
   -0.1118    0.3369    1.6494 H   0  0  0  0  0
   -0.7615   -0.3888    0.1884 H   0  0  0  0  0
   -0.2630    1.3120    0.1934 H   0  0  0  0  0
    1.8760   -2.3013    0.2125 H   0  0  0  0  0
    0.6838   -1.7182    2.4125 H   0  0  0  0  0
    2.2634   -2.4346    2.5887 H   0  0  0  0  0
    1.3294   -0.0141    3.7215 H   0  0  0  0  0
    1.6176    1.6633    2.3128 H   0  0  0  0  0
    3.0024    1.4841    0.1275 H   0  0  0  0  0
    3.8395   -0.8377   -0.4779 H   0  0  0  0  0
    4.2108   -0.9254    1.2346 H   0  0  0  0  0
    4.5563    1.4434    2.2479 H   0  0  0  0  0
    5.9229    3.1730    1.8409 H   0  0  0  0  0
    3.4043    4.0079    6.2595 H   0  0  0  0  0
    6.5448    6.3608    7.9460 H   0  0  0  0  0
    7.9259    6.0478    5.8916 H   0  0  0  0  0
    3.6646    0.2194    4.6424 H   0  0  0  0  0
    4.1878   -1.0598    3.5548 H   0  0  0  0  0
    2.1615   -1.2428    5.8845 H   0  0  0  0  0
    3.7498   -3.3747    4.3445 H   0  0  0  0  0
    2.3426   -3.4702    7.0569 H   0  0  0  0  0
    3.1815   -4.7727    6.2223 H   0  0  0  0  0
    1.2858   -4.8696    4.5276 H   0  0  0  0  0
    0.4575   -3.5995    5.4133 H   0  0  0  0  0
    0.3893   -5.1071    7.4618 H   0  0  0  0  0
    1.1842   -6.3660    6.5112 H   0  0  0  0  0
   -1.8258   -7.3604    5.3889 H   0  0  0  0  0
    2.3331   -0.4073   -1.8939 H   0  0  0  0  0
    1.1144    0.8634   -1.8515 H   0  0  0  0  0
    0.6284   -0.8409   -1.8143 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3  8  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 22  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 24 25  1  0  0  0
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 25 26  1  0  0  0
 25 52  1  0  0  0
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 26 54  1  0  0  0
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 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL116836

>  <PubChem CID>
10741899

>  <Formula>
C25H30FNO3S

>  <Molecular Weight>
443.577000

>  <IUPAC Name>
(Z)-7-[(1S,3S,4R,5R)-4-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(C2CC(C(C1C2)NC(=O)C3=CSC4=C3C=C(C=C4)F)CC=CCCCC(=O)O)C

>  <Isomeric SMILES>
CC1([C@H]2C[C@@H]([C@H]([C@@H]1C2)NC(=O)C3=CSC4=C3C=C(C=C4)F)C/C=C\CCCC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C25H30FNO3S/c1-25(2)16-11-15(7-5-3-4-6-8-22(28)29)23(20(25)12-16)27-24(30)19-14-31-21-10-9-17(26)13-18(19)21/h3,5,9-10,13-16,20,23H,4,6-8,11-12H2,1-2H3,(H,27,30)(H,28,29)/b5-3-/t15-,16-,20-,23+/m0/s1

>  <InChI Key>
BELXZBLLLPZNRW-MFJOXFORSA-N

