
 7alpha-Cl-ginkgolide B

 54 59  0  0  0  0  0  0  0  0999 V2000
    4.2361    0.5278   -1.5505 C   0  0  0  0  0
    5.1564    1.5032   -0.8350 C   0  0  0  0  0
    4.8086    1.6583    0.6263 C   0  0  0  0  0
    4.4383    0.7713    1.3775 O   0  0  0  0  0
    5.1053    2.9264    1.0501 O   0  0  0  0  0
    5.5145    3.7022   -0.0707 C   0  0  0  0  0
    5.0890    2.9474   -1.3276 C   0  0  0  0  0
    6.0871    3.5132   -2.3873 C   0  0  0  0  0
    5.5983    4.9060   -2.7997 C   0  0  0  0  0
    4.5195    5.1548   -3.3140 O   0  0  0  0  0
    6.5034    5.8508   -2.4230 O   0  0  0  0  0
    7.7298    5.1999   -2.1512 C   0  0  0  0  0
    7.4205    3.7775   -1.6511 C   0  0  0  0  0
    7.0531    3.8385   -0.1536 C   0  0  0  0  0
    7.7384    2.8570    0.5855 O   0  0  0  0  0
    8.4831    2.8339   -2.3175 C   0  0  0  0  0
    9.5132    3.8708   -3.0136 C   0  0  0  0  0
    8.6582    5.1060   -3.3646 C   0  0  0  0  0
    7.8361    5.0124   -4.9359 Cl  0  0  0  0  0
   10.7121    3.5669   -4.0311 C   0  0  0  0  0
   11.8864    2.8364   -3.3282 C   0  0  0  0  0
   10.3655    2.7817   -5.3093 C   0  0  0  0  0
   11.3401    4.9177   -4.4964 C   0  0  0  0  0
    9.2625    1.6316   -1.7782 C   0  0  0  0  0
    9.3039    0.7482   -3.0577 C   0  0  0  0  0
   10.0268   -0.2184   -3.2310 O   0  0  0  0  0
    8.3435    1.1900   -3.9572 O   0  0  0  0  0
    7.5328    1.9500   -3.1172 C   0  0  0  0  0
    6.4095    2.7064   -3.5276 O   0  0  0  0  0
    8.5979    0.8729   -0.7849 O   0  0  0  0  0
    3.7126    3.2287   -1.6140 O   0  0  0  0  0
    4.4247    0.5311   -2.6285 H   0  0  0  0  0
    3.1786    0.7554   -1.3785 H   0  0  0  0  0
    4.4027   -0.4907   -1.1826 H   0  0  0  0  0
    6.1681    1.1059   -0.8151 H   0  0  0  0  0
    5.0327    4.6855   -0.0134 H   0  0  0  0  0
    8.2542    5.7721   -1.3751 H   0  0  0  0  0
    7.3347    4.7941    0.3019 H   0  0  0  0  0
    7.3049    2.7685    1.4589 H   0  0  0  0  0
   10.0779    4.2177   -2.1276 H   0  0  0  0  0
    9.2537    6.0233   -3.4014 H   0  0  0  0  0
   12.1696    3.3396   -2.3970 H   0  0  0  0  0
   12.7775    2.8161   -3.9681 H   0  0  0  0  0
   11.6673    1.7948   -3.0978 H   0  0  0  0  0
    9.3734    3.0058   -5.6988 H   0  0  0  0  0
   10.4340    1.7015   -5.1668 H   0  0  0  0  0
   11.0780    3.0052   -6.1134 H   0  0  0  0  0
   10.6742    5.4778   -5.1592 H   0  0  0  0  0
   12.2670    4.7558   -5.0606 H   0  0  0  0  0
   11.5935    5.5521   -3.6393 H   0  0  0  0  0
   10.2567    1.8964   -1.4179 H   0  0  0  0  0
    7.0420    1.1793   -2.5202 H   0  0  0  0  0
    9.1826    0.1267   -0.5463 H   0  0  0  0  0
    3.6037    3.5756   -2.5257 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 35  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 16 24  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 24 51  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 30 53  1  0  0  0
 31 54  1  0  0  0
M  END

>  <Chemical Name>
7alpha-Cl-ginkgolide B

>  <PubChem CID>
73755014

>  <Formula>
C20H23ClO10

>  <Molecular Weight>
458.844000

>  <IUPAC Name>


>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5Cl)C(C)(C)C)C(C(=O)OC6O4)O)O

>  <Isomeric SMILES>
CC1C(=O)O[C@@H]2[C@]1([C@]34C(=O)OC5C3(C2O)C6([C@H](C(=O)OC6O4)O)C(C5Cl)C(C)(C)C)O

>  <InChI Std. ID>
InChI=1S/C20H23ClO10/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,22-23,27H,1-4H3/t5?,6?,7?,8?,9-,10?,11-,15?,17?,18?,19+,20-/m0/s1

>  <InChI Key>
GXEIWFYPUUOBJY-UUSFTXJGSA-N

