
 CHEMBL10639

 71 75  0  0  0  0  0  0  0  0999 V2000
   -0.0831    0.0038    1.6322 C   0  0  0  0  0
    0.2514   -1.0258    0.5669 C   0  0  0  0  0
   -0.8428   -0.7943   -0.4855 C   0  0  0  0  0
   -0.9922    0.7623   -0.4767 C   0  0  0  0  0
    0.0221    1.1801    0.6527 C   0  0  0  0  0
    1.4448    0.8797    0.1165 C   0  0  0  0  0
    1.5039   -0.5628    0.0295 O   0  0  0  0  0
   -0.0849    2.5856    1.1817 C   0  0  0  0  0
   -0.3333    2.8624    2.5295 C   0  0  0  0  0
   -0.4201    4.1842    2.9910 C   0  0  0  0  0
   -0.2822    5.2818    2.1254 C   0  0  0  0  0
   -0.0299    4.9927    0.7755 C   0  0  0  0  0
    0.0817    3.6747    0.3154 C   0  0  0  0  0
   -0.4006    6.6782    2.6111 C   0  0  0  0  0
    0.3662    7.7190    2.0538 C   0  0  0  0  0
    0.2466    9.0390    2.5021 C   0  0  0  0  0
   -0.6357    9.3487    3.5313 C   0  0  0  0  0
   -1.4016    8.3406    4.1069 C   0  0  0  0  0
   -1.2889    7.0239    3.6469 C   0  0  0  0  0
   -2.4762    1.1269   -0.2379 C   0  0  0  0  0
   -2.8477    2.5163   -0.6683 C   0  0  0  0  0
   -3.7184    3.2930   -0.0051 C   0  0  0  0  0
   -4.0976    4.6781   -0.4466 C   0  0  0  0  0
   -5.4897    4.7036   -1.0609 C   0  0  0  0  0
   -5.8259    6.0965   -1.5009 C   0  0  0  0  0
   -5.5226    6.6104   -2.5644 O   0  0  0  0  0
   -6.4912    6.7951   -0.5624 O   0  0  0  0  0
   -0.4984   -1.3731   -1.8602 C   0  0  0  0  0
   -1.5841   -1.0649   -2.8021 N   0  0  0  0  0
   -1.4381   -1.5909   -4.3936 S   0  0  0  0  0
   -0.8059   -2.8901   -4.3721 O   0  0  0  0  0
   -2.7316   -1.3829   -5.0039 O   0  0  0  0  0
   -0.3207   -0.4133   -5.1079 C   0  0  0  0  0
    0.8920   -0.8515   -5.6533 C   0  0  0  0  0
    1.7519    0.0744   -6.2451 C   0  0  0  0  0
    1.3927    1.4185   -6.2841 C   0  0  0  0  0
    0.1874    1.8585   -5.7422 C   0  0  0  0  0
   -0.6806    0.9388   -5.1509 C   0  0  0  0  0
    2.2184    2.3031   -6.8579 F   0  0  0  0  0
   -1.0728   -0.1296    2.0799 H   0  0  0  0  0
    0.6738    0.0429    2.4247 H   0  0  0  0  0
    0.3318   -2.0584    0.9139 H   0  0  0  0  0
   -1.7690   -1.2636   -0.1254 H   0  0  0  0  0
   -0.6705    1.1868   -1.4373 H   0  0  0  0  0
    2.2339    1.2067    0.8039 H   0  0  0  0  0
    1.6421    1.3067   -0.8721 H   0  0  0  0  0
   -0.4596    2.0625    3.2547 H   0  0  0  0  0
   -0.5899    4.3415    4.0542 H   0  0  0  0  0
    0.0671    5.7956    0.0480 H   0  0  0  0  0
    0.2776    3.5134   -0.7428 H   0  0  0  0  0
    1.0831    7.5129    1.2620 H   0  0  0  0  0
    0.8482    9.8217    2.0472 H   0  0  0  0  0
   -0.7259   10.3725    3.8839 H   0  0  0  0  0
   -2.0926    8.5754    4.9123 H   0  0  0  0  0
   -1.9212    6.2675    4.1063 H   0  0  0  0  0
   -2.7474    0.9590    0.8111 H   0  0  0  0  0
   -3.1047    0.4536   -0.8342 H   0  0  0  0  0
   -2.4010    2.8849   -1.5896 H   0  0  0  0  0
   -4.1887    2.9270    0.9055 H   0  0  0  0  0
   -3.3655    5.0686   -1.1649 H   0  0  0  0  0
   -4.0539    5.3466    0.4221 H   0  0  0  0  0
   -6.2520    4.3516   -0.3557 H   0  0  0  0  0
   -5.5535    4.0492   -1.9389 H   0  0  0  0  0
   -6.6209    7.6781   -0.9681 H   0  0  0  0  0
   -0.3914   -2.4591   -1.7670 H   0  0  0  0  0
    0.4402   -0.9599   -2.2427 H   0  0  0  0  0
   -2.5481   -1.1528   -2.4819 H   0  0  0  0  0
    1.1665   -1.9041   -5.6320 H   0  0  0  0  0
    2.6938   -0.2434   -6.6822 H   0  0  0  0  0
   -0.0697    2.9120   -5.7950 H   0  0  0  0  0
   -1.6302    1.2729   -4.7396 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 49  1  0  0  0
 13 50  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 18 19  2  0  0  0
 18 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  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 25  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 64  1  0  0  0
 28 29  1  0  0  0
 28 65  1  0  0  0
 28 66  1  0  0  0
 29 30  1  0  0  0
 29 67  1  0  0  0
 30 33  1  0  0  0
 30 32  2  0  0  0
 30 31  2  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
 35 36  2  0  0  0
 35 69  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 70  1  0  0  0
 38 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL10639

>  <PubChem CID>
44266723

>  <Formula>
C31H32FNO5S

>  <Molecular Weight>
549.657000

>  <IUPAC Name>
(Z)-6-[(5S,6R)-6-[[(4-fluorophenyl)sulfonylamino]methyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hex-4-enoic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C2C(C(C1(CO2)C3=CC=C(C=C3)C4=CC=CC=C4)CC=CCCC(=O)O)CNS(=O)(=O)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
C1C2[C@H]([C@@H](C1(CO2)C3=CC=C(C=C3)C4=CC=CC=C4)C/C=C\CCC(=O)O)CNS(=O)(=O)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C31H32FNO5S/c32-25-15-17-26(18-16-25)39(36,37)33-20-27-28(9-5-2-6-10-30(34)35)31(19-29(27)38-21-31)24-13-11-23(12-14-24)22-7-3-1-4-8-22/h1-5,7-8,11-18,27-29,33H,6,9-10,19-21H2,(H,34,35)/b5-2-/t27-,28-,29?,31?/m0/s1

>  <InChI Key>
AWVPSIKOANTOTA-OEJIHBKXSA-N

