
 CHEMBL3883407

 60 64  0  0  0  0  0  0  0  0999 V2000
    1.9203   -0.7008    3.0597 C   0  0  0  0  0
    1.4621    0.3539    2.2221 O   0  0  0  0  0
    2.3616    1.3473    1.9487 C   0  0  0  0  0
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    3.9686    3.5344    1.3252 C   0  0  0  0  0
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    3.7436    1.2568    2.1028 C   0  0  0  0  0
    4.7838    4.5679    1.0615 F   0  0  0  0  0
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    1.8644    6.8422   -0.7995 C   0  0  0  0  0
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    0.2438    6.6414    0.9666 C   0  0  0  0  0
    0.8362    5.4413    1.3710 C   0  0  0  0  0
    0.1546    8.6936   -0.5336 C   0  0  0  0  0
    0.7668    9.8133    0.3092 C   0  0  0  0  0
    0.2195   11.1467   -0.1727 C   0  0  0  0  0
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   -1.2735    8.6343   -0.3827 O   0  0  0  0  0
   -3.3089    9.7838   -0.5725 C   0  0  0  0  0
   -4.0773   10.9575   -0.6328 C   0  0  0  0  0
   -3.4111   12.1908   -0.5745 C   0  0  0  0  0
   -2.0233   12.2474   -0.4241 C   0  0  0  0  0
   -5.5908   10.8595   -0.7975 C   0  0  0  0  0
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   -8.7242   11.9715   -0.3509 O   0  0  0  0  0
   -7.9645   10.5608    1.1999 O   0  0  0  0  0
   -5.9224   11.0484   -2.2645 C   0  0  0  0  0
   -5.8003    9.8941   -3.2313 C   0  0  0  0  0
   -7.1573   10.4236   -2.8676 C   0  0  0  0  0
    1.0566   -1.3218    3.3164 H   0  0  0  0  0
    2.3410   -0.3136    3.9941 H   0  0  0  0  0
    2.6419   -1.3337    2.5339 H   0  0  0  0  0
    0.7161    2.5725    1.3281 H   0  0  0  0  0
    5.6253    2.2995    1.9040 H   0  0  0  0  0
    4.2231    0.3497    2.4550 H   0  0  0  0  0
    3.3210    5.2726   -0.9392 H   0  0  0  0  0
    2.2923    7.3763   -1.6452 H   0  0  0  0  0
   -0.6158    7.0187    1.5179 H   0  0  0  0  0
    0.4198    4.9261    2.2344 H   0  0  0  0  0
    0.3620    8.8547   -1.6007 H   0  0  0  0  0
    1.8613    9.8152    0.2473 H   0  0  0  0  0
    0.4995    9.6769    1.3662 H   0  0  0  0  0
    0.6686   11.4092   -1.1381 H   0  0  0  0  0
    0.4862   11.9283    0.5480 H   0  0  0  0  0
   -3.7893    8.8098   -0.6361 H   0  0  0  0  0
   -3.9627   13.1250   -0.6466 H   0  0  0  0  0
   -1.5345   13.2175   -0.3697 H   0  0  0  0  0
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   -6.3009   12.8863   -0.3400 H   0  0  0  0  0
   -5.8889   11.9420    1.0832 H   0  0  0  0  0
   -8.9366   10.4369    1.2237 H   0  0  0  0  0
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   -7.6983   10.9973   -3.6124 H   0  0  0  0  0
   -7.7928    9.8005   -2.2492 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
 10 11  2  0  0  0
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 11 12  1  0  0  0
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 16 21  1  0  0  0
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 31 33  1  0  0  0
 31 32  1  0  0  0
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 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3883407

>  <PubChem CID>
118623088

>  <Formula>
C28H27FO4

>  <Molecular Weight>
446.518000

>  <IUPAC Name>
(3S)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC(=C(C=C1)F)C2=CC=C(C=C2)C3CCC4=C(O3)C=C(C=C4)C(CC(=O)O)C5CC5

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)F)C2=CC=C(C=C2)C3CCC4=C(O3)C=C(C=C4)[C@@H](CC(=O)O)C5CC5

>  <InChI Std. ID>
InChI=1S/C28H27FO4/c1-32-22-11-12-25(29)24(15-22)18-4-6-19(7-5-18)26-13-10-20-8-9-21(14-27(20)33-26)23(16-28(30)31)17-2-3-17/h4-9,11-12,14-15,17,23,26H,2-3,10,13,16H2,1H3,(H,30,31)/t23-,26?/m0/s1

>  <InChI Key>
AKLYSRCTBBMCDZ-ZZHFZYNASA-N

