
 CP-105696

 60 64  0  0  0  0  0  0  0  0999 V2000
    1.7673    0.4688   -3.3097 C   0  0  0  0  0
    2.8585   -0.5631   -3.1250 C   0  0  0  0  0
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    2.0648    1.4709    2.4001 C   0  0  0  0  0
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    2.9412   -0.7624    2.5701 C   0  0  0  0  0
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    2.9232    0.6796    4.6340 C   0  0  0  0  0
    2.9068    2.1685    5.0030 C   0  0  0  0  0
    1.6944    2.7999    4.3147 C   0  0  0  0  0
    1.7627    2.7136    2.8868 O   0  0  0  0  0
    2.8382    2.4354    6.5187 C   0  0  0  0  0
    4.0229    1.9094    7.2926 C   0  0  0  0  0
    5.1846    2.6718    7.4392 C   0  0  0  0  0
    6.2806    2.1654    8.1505 C   0  0  0  0  0
    6.2531    0.8853    8.7302 C   0  0  0  0  0
    5.0763    0.1342    8.5775 C   0  0  0  0  0
    3.9790    0.6368    7.8715 C   0  0  0  0  0
    7.4130    0.3434    9.4705 C   0  0  0  0  0
    7.8226   -0.9916    9.3058 C   0  0  0  0  0
    8.9137   -1.5119   10.0092 C   0  0  0  0  0
    9.6235   -0.7019   10.8907 C   0  0  0  0  0
    9.2418    0.6239   11.0694 C   0  0  0  0  0
    8.1457    1.1398   10.3684 C   0  0  0  0  0
    1.9231   -0.0241    5.3797 O   0  0  0  0  0
    0.1776   -0.9111   -0.9737 C   0  0  0  0  0
   -0.8520   -0.4291   -1.4172 O   0  0  0  0  0
    0.1275   -2.1166   -0.3634 O   0  0  0  0  0
    2.0610    1.2632   -4.0018 H   0  0  0  0  0
    0.8538   -0.0001   -3.6936 H   0  0  0  0  0
    3.8347   -0.0671   -3.0687 H   0  0  0  0  0
    2.8976   -1.2815   -3.9489 H   0  0  0  0  0
    2.0918   -2.2134   -1.9725 H   0  0  0  0  0
    3.4959   -1.4181   -1.2686 H   0  0  0  0  0
    0.6324    1.5604   -1.8160 H   0  0  0  0  0
    2.3895    1.6579   -1.6434 H   0  0  0  0  0
    1.2668    2.0458    0.5056 H   0  0  0  0  0
    3.3931   -1.5627    3.1536 H   0  0  0  0  0
    2.8055   -1.9856    0.8238 H   0  0  0  0  0
    3.8973    0.2476    4.8914 H   0  0  0  0  0
    3.8130    2.6322    4.5864 H   0  0  0  0  0
    1.6425    3.8675    4.5577 H   0  0  0  0  0
    0.7501    2.3523    4.6507 H   0  0  0  0  0
    1.9140    2.0248    6.9443 H   0  0  0  0  0
    2.7716    3.5184    6.6927 H   0  0  0  0  0
    5.2483    3.6661    7.0066 H   0  0  0  0  0
    7.1718    2.7839    8.2342 H   0  0  0  0  0
    4.9943   -0.8559    9.0195 H   0  0  0  0  0
    3.0861    0.0203    7.7747 H   0  0  0  0  0
    7.2973   -1.6445    8.6119 H   0  0  0  0  0
    9.2074   -2.5488    9.8648 H   0  0  0  0  0
   10.4724   -1.1043   11.4372 H   0  0  0  0  0
    9.7914    1.2597   11.7581 H   0  0  0  0  0
    7.8594    2.1741   10.5437 H   0  0  0  0  0
    1.3850   -0.5417    4.7551 H   0  0  0  0  0
   -0.8253   -2.3470   -0.3841 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
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  1 34  1  0  0  0
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  4  5  1  0  0  0
  4 30  1  0  0  0
  4  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
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 32 60  1  0  0  0
M  END

>  <Chemical Name>
CP-105696

>  <PubChem CID>
9867257

>  <Formula>
C28H28O4

>  <Molecular Weight>
428.528000

>  <IUPAC Name>
1-[(3S,4R)-4-hydroxy-3-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-chromen-7-yl]cyclopentane-1-carboxylic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(C1)(C2=CC3=C(C=C2)C(C(CO3)CC4=CC=C(C=C4)C5=CC=CC=C5)O)C(=O)O

>  <Isomeric SMILES>
C1CCC(C1)(C2=CC3=C(C=C2)[C@@H]([C@H](CO3)CC4=CC=C(C=C4)C5=CC=CC=C5)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)/t22-,26+/m0/s1

>  <InChI Key>
KMNLXCBYBKHKSK-BKMJKUGQSA-N

