Puretitre ID 1
  Puretitre          2D                              

 35 38  0  0  1  0  0  0  0  0999 V2000
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2002    0.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4619    0.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212    3.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    3.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    4.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    4.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    3.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -1.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -3.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -4.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -4.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -5.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -5.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229   -3.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 32  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Puretitre ref>
1

>  <Compound name>
(-)-Epigallocatechin gallate

>  <CAS>
989-51-5

>  <Plate>
1

>  <Well>
A2

>  <Mwt>
458.4

>  <LogP>
1.2

>  <Hydrogen Bond Donor Count>
8

>  <Hydrogen Bond Acceptor Count>
11

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
197

$$$$
Puretitre ID 2
  Puretitre          2D                              

 31 34  0  0  1  0  0  0  0  0999 V2000
    0.8711    3.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    2.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -0.0567    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3659   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -0.8660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6904   -1.8488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    0.8716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6907    1.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    0.5045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8738    1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -0.4956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8929   -1.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    0.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -1.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -0.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2474   -1.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    0.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 12  5  1  1  0  0  0
  5  6  1  0  0  0  0
  7  5  1  1  0  0  0
  7  8  1  1  0  0  0
  7 16  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 18  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 31  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Puretitre ref>
2

>  <Compound name>
(-)-Scopolamine N-butyl bromide

>  <CAS>
149-64-4

>  <Plate>
1

>  <Well>
B2

>  <Mwt>
440.4

>  <LogP>


>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
8

>  <Topological Polar Surface Area>
59.1

$$$$
Puretitre ID 3
  Puretitre          2D                              

 29 34  0  0  1  0  0  0  0  0999 V2000
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    0.5078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2236    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    1.8462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6886    1.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    4.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    3.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159    2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    2.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    4.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    5.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    5.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    4.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    2.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    0.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -1.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 29  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 26  1  0  0  0  0
 13 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Puretitre ref>
3

>  <Compound name>
(+)-Bicuculline

>  <CAS>
485-49-4

>  <Plate>
1

>  <Well>
C2

>  <Mwt>
367.1

>  <LogP>
2.6

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
7

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
66.5

$$$$
Puretitre ID 4
  Puretitre          2D                              

 23 25  0  0  1  0  0  0  0  0999 V2000
    4.8128    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212    3.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    3.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2002    0.6961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4613    0.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    4.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    4.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7 18  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 13 20  1  0  0  0  0
  9 21  1  0  0  0  0
  4 22  1  0  0  0  0
  3 23  1  0  0  0  0
M  END
>  <Puretitre ref>
4

>  <Compound name>
(+)-Catechin hydrate

>  <CAS>
225937-10-0

>  <Plate>
1

>  <Well>
D2

>  <Mwt>
308.3

>  <LogP>


>  <Hydrogen Bond Donor Count>
6

>  <Hydrogen Bond Acceptor Count>
7

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
111

$$$$
Puretitre ID 5
  Puretitre          2D                              

 25 27  0  0  1  0  0  0  0  0999 V2000
   -0.3669   -1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065   -0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975   -2.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -0.4326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2835    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434   -0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851   -1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673   -2.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234    0.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    2.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014    1.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 10 20  1  0  0  0  0
  9 21  1  6  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  3 25  1  0  0  0  0
M  END
>  <Puretitre ref>
5

>  <Compound name>
(+)-Usniacin (D-Usnic acid)

>  <CAS>
7562-61-0

>  <Plate>
1

>  <Well>
E2

>  <Mwt>
344.3

>  <LogP>
2.1

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
7

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
121

$$$$
Puretitre ID 6
  Puretitre          2D                              

 13 13  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    0.9519    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.5428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.9519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2203    0.5457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103    3.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116    4.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103    3.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Puretitre ref>
6

>  <Compound name>
(R)-(+)-alpha-Lipoic acid

>  <CAS>
1200-22-2

>  <Plate>
1

>  <Well>
F2

>  <Mwt>
206.3

>  <LogP>
1.7

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
5

>  <Topological Polar Surface Area>
87.9

$$$$
Puretitre ID 7
  Puretitre          2D                              

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.6603   -3.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679   -1.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    1.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    0.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230   -0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929   -1.4884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9611   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8357   -1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062   -0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6966    0.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9564    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859    0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    0.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -2.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Puretitre ref>
7

>  <Compound name>
10-Hydroxycamptothecin

>  <CAS>
64439-81-2

>  <Plate>
1

>  <Well>
G2

>  <Mwt>
364.4

>  <LogP>
0.6

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
100

$$$$
Puretitre ID 8
  Puretitre          2D                              

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.7350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    2.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    3.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Puretitre ref>
8

>  <Compound name>
2-(4-Hydroxyphenyl)ethanol

>  <CAS>
501-94-0

>  <Plate>
1

>  <Well>
H2

>  <Mwt>
138.2

>  <LogP>
0.4

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
40.5

$$$$
Puretitre ID 9
  Puretitre          2D                              

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.7350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    2.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Puretitre ref>
9

>  <Compound name>
3,4-Dihydroxybenzoic acid

>  <CAS>
99-50-3

>  <Plate>
1

>  <Well>
A3

>  <Mwt>
154

>  <LogP>
1.1

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
77.8

$$$$
Puretitre ID 10
  Puretitre          2D                              

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    3.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Puretitre ref>
10

>  <Compound name>
3-hydroxy myristic acid

>  <CAS>
1961-72-4

>  <Plate>
1

>  <Well>
B3

>  <Mwt>
244.4

>  <LogP>
4.7

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
12

>  <Topological Polar Surface Area>
57.5

$$$$
Puretitre ID 11
  Puretitre          2D                              

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    1.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -2.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Puretitre ref>
11

>  <Compound name>
3-Indoleacetic acid

>  <CAS>
87-51-4

>  <Plate>
1

>  <Well>
C3

>  <Mwt>
175.2

>  <LogP>
1.4

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
53.1

$$$$
Puretitre ID 12
  Puretitre          2D                              

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    1.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -2.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -2.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372   -1.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -3.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Puretitre ref>
12

>  <Compound name>
3-Indolebutyric acid (IBA)

>  <CAS>
133-32-4

>  <Plate>
1

>  <Well>
D3

>  <Mwt>
203.2

>  <LogP>
2.3

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
53.1

$$$$
Puretitre ID 13
  Puretitre          2D                              

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.7350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    2.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    2.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    4.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
>  <Puretitre ref>
13

>  <Compound name>
4-Hydroxycinnamic acid

>  <CAS>
501-98-4

>  <Plate>
1

>  <Well>
E3

>  <Mwt>
164.2

>  <LogP>
1.5

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
57.5

$$$$
Puretitre ID 14
  Puretitre          2D                              

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.5999   -1.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Puretitre ref>
14

>  <Compound name>
4-Methylumbelliferone (4-MU)

>  <CAS>
90-33-5

>  <Plate>
1

>  <Well>
F3

>  <Mwt>
176.2

>  <LogP>
1.9

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
46.5

$$$$
Puretitre ID 15
  Puretitre          2D                              

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.0000    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    1.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -0.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    0.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -2.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Puretitre ref>
15

>  <Compound name>
5-hydroxytryptophan (5-HTP)

>  <CAS>
56-69-9

>  <Plate>
1

>  <Well>
G3

>  <Mwt>
220.2

>  <LogP>
-1.2

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
99.3

$$$$
Puretitre ID 16
  Puretitre          2D                              

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Puretitre ref>
16

>  <Compound name>
6,7-Dihydroxycoumarin

>  <CAS>
305-01-1

>  <Plate>
1

>  <Well>
H3

>  <Mwt>
178.1

>  <LogP>
1.2

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
66.8

$$$$
Puretitre ID 17
  Puretitre          2D                              

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.4748    3.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    1.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    1.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    1.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Puretitre ref>
17

>  <Compound name>
8-Methoxypsoralen

>  <CAS>
298-81-7

>  <Plate>
1

>  <Well>
A4

>  <Mwt>
216.2

>  <LogP>
1.9

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
48.7

$$$$
Puretitre ID 18
  Puretitre          2D                              

 24 26  0  0  1  0  0  0  0  0999 V2000
   -1.5060   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    1.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    0.8513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0285   -0.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -0.0240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0078   -0.0133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5029   -0.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328   -0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383    0.8534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3648    1.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788    1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433    0.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6549    2.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4 15  1  0  0  0  0
  4  5  2  3  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 19  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 11 24  1  1  0  0  0
M  END
>  <Puretitre ref>
18

>  <Compound name>
Abietic acid

>  <CAS>
514-10-3

>  <Plate>
1

>  <Well>
B4

>  <Mwt>
302.5

>  <LogP>
4.8

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
37.3

$$$$
Puretitre ID 19
  Puretitre          2D                              

 19 19  0  0  1  0  0  0  0  0999 V2000
    0.8675   -2.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -1.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3304   -2.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -2.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550   -3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395   -3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838   -3.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -2.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682   -3.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -4.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  2  3  2  3  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <Puretitre ref>
19

>  <Compound name>
Abscisic Acid (Dormin?

>  <CAS>
21293-29-8

>  <Plate>
1

>  <Well>
C4

>  <Mwt>
264.3

>  <LogP>
1.6

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
74.6

$$$$
Puretitre ID 20
  Puretitre          2D                              

 29 31  0  0  1  0  0  0  0  0999 V2000
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   -1.5013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5871   -1.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -2.4450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3356   -3.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -3.2108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260   -4.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -3.0424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1412   -3.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4127   -1.3368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -1.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -2.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -2.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -4.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -3.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -1.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 23  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 26  1  0  0  0  0
 17 27  1  0  0  0  0
 15 28  1  0  0  0  0
  8 29  1  0  0  0  0
M  END
>  <Puretitre ref>
20

>  <Compound name>
Aesculin (Esculin)

>  <CAS>
531-75-9

>  <Plate>
1

>  <Well>
D4

>  <Mwt>
340.3

>  <LogP>
-0.6

>  <Hydrogen Bond Donor Count>
5

>  <Hydrogen Bond Acceptor Count>
9

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
146

$$$$
Puretitre ID 21
  Puretitre          2D                              

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    1.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    1.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -0.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -1.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -2.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Puretitre ref>
21

>  <Compound name>
Allantoin

>  <CAS>
97-59-6

>  <Plate>
1

>  <Well>
E4

>  <Mwt>
158.1

>  <LogP>
-2.2

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
113

$$$$
Puretitre ID 22
  Puretitre          2D                              

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    2.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    2.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -1.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    1.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813   -0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Puretitre ref>
22

>  <Compound name>
Aloe-emodin

>  <CAS>
481-72-1

>  <Plate>
1

>  <Well>
F4

>  <Mwt>
270.2

>  <LogP>
1.8

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
94.8

$$$$
Puretitre ID 23
  Puretitre          2D                              

 36 39  0  0  1  0  0  0  0  0999 V2000
   -1.7249    3.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    2.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    2.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    2.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    4.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    2.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    2.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    1.1954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2450    0.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2132    2.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8525    0.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1236   -1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5912    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8520    1.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    3.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -1.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548   -0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988   -0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683    1.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223   -1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870   -2.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 33  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 24  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 18 28  1  0  0  0  0
 16 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Puretitre ref>
23

>  <Compound name>
Aloin (Barbaloin)

>  <CAS>
1415-73-2

>  <Plate>
1

>  <Well>
G4

>  <Mwt>
418.4

>  <LogP>
-0.1

>  <Hydrogen Bond Donor Count>
7

>  <Hydrogen Bond Acceptor Count>
9

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
168

$$$$
Puretitre ID 24
  Puretitre          2D                              

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Puretitre ref>
24

>  <Compound name>
Alpha-hydroxyisovalerate

>  <CAS>
4026-18-0

>  <Plate>
1

>  <Well>
H4

>  <Mwt>
118.1

>  <LogP>
0.5

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
57.5

$$$$
Puretitre ID 25
  Puretitre          2D                              

 30 32  0  0  0  0  0  0  0  0999 V2000
   -3.4641   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995    0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -1.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -1.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    1.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813   -1.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    0.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0824    1.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    2.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    1.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  6 29  1  0  0  0  0
  2 30  1  0  0  0  0
M  END
>  <Puretitre ref>
25

>  <Compound name>
alpha-Mangostin

>  <CAS>
1551491

>  <Plate>
1

>  <Well>
A5

>  <Mwt>
410.5

>  <LogP>
4.8

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
69.6

$$$$
Puretitre ID 26
  Puretitre          2D                              

 72 78  0  0  1  0  0  0  0  0999 V2000
   -6.0588   -5.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3963   -4.4519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0575   -5.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0630   -5.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4041   -4.0821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2744   -4.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7440   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7396   -3.4870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0776   -2.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4277   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7797   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -0.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754   -1.1585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7911   -1.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -0.3868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1110   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    1.1515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8397    2.1515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772    1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   -0.5616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1508   -0.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -2.1129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4176   -1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819   -2.8882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0968   -3.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7282   -3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911   -4.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    1.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2132    2.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2077   -0.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1236   -1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5912    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8520    1.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    2.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    3.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762    0.9724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5732   -0.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    1.9166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3654    1.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757    2.6815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4710    4.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612    2.5117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8457    2.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060    1.5674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8525    0.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7189    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7159    3.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5864    1.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5652    0.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583    3.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097    3.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    3.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0411   -3.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921   -2.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0272   -3.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  8  1  0  0  0  0
  2 34  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 31  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 29  1  0  0  0  0
 14 16  1  0  0  0  0
 16 25  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 49  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
 42 50  1  0  0  0  0
 40 51  1  0  0  0  0
 38 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 66  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 61 66  1  0  0  0  0
 59 67  1  0  0  0  0
 57 68  1  0  0  0  0
 55 69  1  0  0  0  0
  5 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
M  END
>  <Puretitre ref>
26

>  <Compound name>
Ammonium Glycyrrhizinate (AMGZ)

>  <CAS>
1407-03-0

>  <Plate>
1

>  <Well>
B5

>  <Mwt>
840

>  <LogP>


>  <Hydrogen Bond Donor Count>
9

>  <Hydrogen Bond Acceptor Count>
17

>  <Rotatable Bond Count>
7

>  <Topological Polar Surface Area>
268

$$$$
Puretitre ID 27
  Puretitre          2D                              

 43 45  0  0  1  0  0  0  0  0999 V2000
    1.2640    4.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206    3.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    4.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    5.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589    3.3794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4973    3.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    5.2561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5903    1.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4629   -1.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1236   -1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8525    0.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2132    2.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    1.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2191    1.7846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2191    3.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.9611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7242    2.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    1.1944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3688    0.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    0.2531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5184   -1.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237    0.0766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6606   -0.4285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   -0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297   -1.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    0.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    1.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    2.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  3  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 22  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 35  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 38  1  0  0  0  0
 29 39  1  0  0  0  0
 27 40  1  0  0  0  0
 18 41  1  0  0  0  0
 16 42  1  0  0  0  0
 14 43  1  0  0  0  0
M  END
>  <Puretitre ref>
27

>  <Compound name>
Amygdalin

>  <CAS>
29883-15-6

>  <Plate>
1

>  <Well>
C5

>  <Mwt>
457.4

>  <LogP>
-2.7

>  <Hydrogen Bond Donor Count>
7

>  <Hydrogen Bond Acceptor Count>
12

>  <Rotatable Bond Count>
7

>  <Topological Polar Surface Area>
202

$$$$
Puretitre ID 28
  Puretitre          2D                              

 19 21  0  0  0  0  0  0  0  0999 V2000
   -5.1976   -2.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331   -2.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666    0.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <Puretitre ref>
28

>  <Compound name>
Ancymidol

>  <CAS>
12771-68-5

>  <Plate>
1

>  <Well>
D5

>  <Mwt>
256.3

>  <LogP>
1.6

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
55.2

$$$$
Puretitre ID 29
  Puretitre          2D                              

 29 31  0  0  1  0  0  0  0  0999 V2000
    2.4260   -3.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -3.0901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4975   -2.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593   -4.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7410   -5.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -4.6594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5260   -4.0932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6960   -3.5355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -3.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -2.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -2.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4598   -1.8125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8979   -0.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    1.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -5.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -5.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -6.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -4.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 25  1  0  0  0  0
  7 26  1  6  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 29  1  0  0  0  0
M  END
>  <Puretitre ref>
29

>  <Compound name>
Andrographolide

>  <CAS>
5508-58-7

>  <Plate>
1

>  <Well>
E5

>  <Mwt>
350.4

>  <LogP>
2.2

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
87

$$$$
Puretitre ID 30
  Puretitre          2D                              

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.3440    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440    3.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
>  <Puretitre ref>
30

>  <Compound name>
Apigenin

>  <CAS>
520-36-5

>  <Plate>
1

>  <Well>
F5

>  <Mwt>
270.2

>  <LogP>
1.7

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
87

$$$$
Puretitre ID 31
  Puretitre          2D                              

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4670   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    1.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Puretitre ref>
31

>  <Compound name>
Apocynin (Acetovanillone)

>  <CAS>
498-02-2

>  <Plate>
1

>  <Well>
G5

>  <Mwt>
166.2

>  <LogP>
0.5

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
46.5

$$$$
Puretitre ID 32
  Puretitre          2D                              

 24 25  0  0  1  0  0  0  0  0999 V2000
    1.0554    3.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    3.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734    3.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    4.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    4.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    4.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    5.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5903    1.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4629   -1.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1236   -1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5912    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2132    2.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 19  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 13 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <Puretitre ref>
32

>  <Compound name>
Arbutin (Uva, p-Arbutin)

>  <CAS>
497-76-7

>  <Plate>
1

>  <Well>
H5

>  <Mwt>
272.3

>  <LogP>
-0.7

>  <Hydrogen Bond Donor Count>
5

>  <Hydrogen Bond Acceptor Count>
7

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
120

$$$$
Puretitre ID 33
  Puretitre          2D                              

 27 30  0  0  1  0  0  0  0  0999 V2000
    0.9848   -1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3420   -2.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1124   -0.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    0.6820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0058    1.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    0.0696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4758   -0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898   -1.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -1.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6142   -2.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -1.3055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1209   -1.9417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4822   -3.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -4.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827   -4.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6933   -3.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -3.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -2.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -5.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191    1.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8015    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2 16  1  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
 15  6  1  1  0  0  0
  6  8  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
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 15 23  1  1  0  0  0
 15 16  1  6  0  0  0
 16 17  1  1  0  0  0
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 20 24  1  1  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  END
>  <Puretitre ref>
33

>  <Compound name>
Artemether

>  <CAS>
71963-77-4

>  <Plate>
1

>  <Well>
A6

>  <Mwt>
298.4

>  <LogP>
3.1

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
46.2

$$$$
Puretitre ID 34
  Puretitre          2D                              

 25 28  0  0  1  0  0  0  0  0999 V2000
    0.9848   -1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3420   -2.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3778    0.6820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0058    1.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    0.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7212    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2 16  1  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
 15  6  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 21  1  0  0  0  0
 15 13  1  6  0  0  0
 15 23  1  1  0  0  0
 15 16  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 20 24  1  1  0  0  0
  8 25  1  0  0  0  0
M  END
>  <Puretitre ref>
34

>  <Compound name>
Artemisinin

>  <CAS>
63968-64-9

>  <Plate>
1

>  <Well>
B6

>  <Mwt>
282.3

>  <LogP>
2.8

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
54

$$$$
Puretitre ID 35
  Puretitre          2D                              

 33 36  0  0  1  0  0  0  0  0999 V2000
    0.9848   -1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3420   -2.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1124   -0.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    0.6820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0058    1.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    0.0696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4758   -0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898   -1.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -1.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4822   -3.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3408   -5.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191    1.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8015    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4546    0.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1132    2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4426    3.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2 16  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
 15  6  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 21  1  0  0  0  0
 15 13  1  6  0  0  0
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 15 16  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 20 24  1  1  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  8 33  1  0  0  0  0
M  END
>  <Puretitre ref>
35

>  <Compound name>
Artesunate

>  <CAS>
88495-63-0

>  <Plate>
1

>  <Well>
C6

>  <Mwt>
384.4

>  <LogP>
2.5

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
8

>  <Rotatable Bond Count>
5

>  <Topological Polar Surface Area>
101

$$$$
Puretitre ID 36
  Puretitre          2D                              

 42 46  0  0  1  0  0  0  0  0999 V2000
   -0.9834    0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    1.0247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5983    2.6687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    0.0051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6562   -0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6493    1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    2.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    3.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    2.5674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2673    2.0719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    1.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2810    1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1565    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    2.5820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2 36  1  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6 34  1  0  0  0  0
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 13 15  1  0  0  0  0
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 18 26  1  0  0  0  0
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 22 23  1  6  0  0  0
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 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
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 24 30  1  0  0  0  0
 22 31  1  0  0  0  0
 20 32  1  6  0  0  0
 15 33  1  6  0  0  0
 10 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
  9 39  1  1  0  0  0
  6 40  1  6  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Puretitre ref>
36

>  <Compound name>
Asiatic acid

>  <CAS>
464-92-6

>  <Plate>
1

>  <Well>
D6

>  <Mwt>
488.7

>  <LogP>
5.7

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
98

$$$$
Puretitre ID 37
  Puretitre          2D                              

 33 35  0  0  1  0  0  0  0  0999 V2000
    0.8680   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5123    2.2785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    1.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8685    0.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5450    0.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4381    4.5509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  1  2  2  3  0  0  0
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  3  4  1  0  0  0  0
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  6  7  1  1  0  0  0
  6 13  1  0  0  0  0
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  8 10  1  0  0  0  0
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 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 28  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Puretitre ref>
37

>  <Compound name>
Aucubin

>  <CAS>
479-98-1

>  <Plate>
1

>  <Well>
E6

>  <Mwt>
346.3

>  <LogP>
-3

>  <Hydrogen Bond Donor Count>
6

>  <Hydrogen Bond Acceptor Count>
9

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
149

$$$$
Puretitre ID 38
  Puretitre          2D                              

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -0.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    0.5909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    1.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Puretitre ref>
38

>  <Compound name>
Azomycin

>  <CAS>
527-73-1

>  <Plate>
1

>  <Well>
F6

>  <Mwt>
113.1

>  <LogP>
0.1

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
74.5

$$$$
Puretitre ID 39
  Puretitre          2D                              

 20 22  0  0  0  0  0  0  0  0999 V2000
    6.0790    2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Puretitre ref>
39

>  <Compound name>
Baicalein

>  <CAS>
491-67-8

>  <Plate>
1

>  <Well>
G6

>  <Mwt>
270.2

>  <LogP>
1.7

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
87

$$$$
Puretitre ID 40
  Puretitre          2D                              

 37 40  0  0  1  0  0  0  0  0999 V2000
    6.0790    2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    2.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5924    2.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    3.4453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3524    4.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    4.2139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0044    5.8631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    4.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3888    4.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    3.1078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4068    2.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    3.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    4.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    3.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    5.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    4.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    2.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 29  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 23 34  1  0  0  0  0
 21 35  1  0  0  0  0
 13 36  1  0  0  0  0
 12 37  1  0  0  0  0
M  END
>  <Puretitre ref>
40

>  <Compound name>
Baicalin

>  <CAS>
21967-41-9

>  <Plate>
1

>  <Well>
H6

>  <Mwt>
446.4

>  <LogP>
1.1

>  <Hydrogen Bond Donor Count>
6

>  <Hydrogen Bond Acceptor Count>
11

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
183

$$$$
Puretitre ID 41
  Puretitre          2D                              

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    4.3301    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0000    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781    6.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3 12  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Puretitre ref>
41

>  <Compound name>
Berberine hydrochloride

>  <CAS>
633-65-8

>  <Plate>
1

>  <Well>
A7

>  <Mwt>
371.8

>  <LogP>


>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
40.8

$$$$
Puretitre ID 42
  Puretitre          2D                              

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.7419   -2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -1.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    1.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    1.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Puretitre ref>
42

>  <Compound name>
Bergapten (5-Methoxypsoralen)

>  <CAS>
484-20-8

>  <Plate>
1

>  <Well>
B7

>  <Mwt>
216.2

>  <LogP>
2.3

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
48.7

$$$$
Puretitre ID 43
  Puretitre          2D                              

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Puretitre ref>
43

>  <Compound name>
Betaine

>  <CAS>
107-43-7

>  <Plate>
1

>  <Well>
C7

>  <Mwt>
117.2

>  <LogP>
0.5

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
40.1

$$$$
Puretitre ID 44
  Puretitre          2D                              

 38 42  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5865    1.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.8171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8090    1.8171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3090    2.6831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    2.6831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8090    3.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    4.4152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8090    5.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3090    6.1472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6910    6.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    6.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    5.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    4.4152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8090    3.5491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8090    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    4.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    5.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    7.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    7.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    7.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    4.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    2.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  9  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 30  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 28  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 27  1  0  0  0  0
 15 17  1  0  0  0  0
 17 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  1  0  0  0
 27 32  1  6  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 20 35  1  0  0  0  0
 17 36  1  6  0  0  0
  8 37  1  6  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Puretitre ref>
44

>  <Compound name>
Betulin

>  <CAS>
473-98-3

>  <Plate>
1

>  <Well>
D7

>  <Mwt>
442.7

>  <LogP>
8.3

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
40.5

$$$$
Puretitre ID 45
  Puretitre          2D                              

 39 43  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5865    1.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.8171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8090    1.8171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3090    2.6831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    2.6831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8090    3.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    4.4152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8090    5.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    5.2812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1910    5.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    6.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910    7.0132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8871    8.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    7.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    6.1472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6910    6.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    6.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    5.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    4.4152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8090    3.5491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8090    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    4.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    5.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    7.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    7.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    7.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    4.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    2.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  9  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 30  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 28  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 27  1  0  0  0  0
 15 17  1  0  0  0  0
 17 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  1  0  0  0
 27 32  1  6  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 20 35  1  0  0  0  0
 17 36  1  6  0  0  0
  8 37  1  6  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Puretitre ref>
45

>  <Compound name>
Betulinic acid

>  <CAS>
472-15-1

>  <Plate>
1

>  <Well>
E7

>  <Mwt>
456.7

>  <LogP>
8.2

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
57.5

$$$$
Puretitre ID 46
  Puretitre          2D                              

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.9301   -3.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9371   -2.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021   -2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848   -0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5999   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
>  <Puretitre ref>
46

>  <Compound name>
Biochanin A (4-Methylgenistein)

>  <CAS>
491-80-5

>  <Plate>
1

>  <Well>
F7

>  <Mwt>
284.3

>  <LogP>
3

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
76

$$$$
Puretitre ID 47
  Puretitre          2D                              

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780   -0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2473   -0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1126   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9832   -0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9886    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1234    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2513    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3862    1.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    0.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754   -1.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 24  1  0  0  0  0
  7 25  1  0  0  0  0
M  END
>  <Puretitre ref>
47

>  <Compound name>
Bishydroxycoumarin

>  <CAS>
66-76-2

>  <Plate>
1

>  <Well>
G7

>  <Mwt>
336.3

>  <LogP>
2.6

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
93.1

$$$$
Puretitre ID 48
  Puretitre          2D                              

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Puretitre ref>
48

>  <Compound name>
Butyrate

>  <CAS>
107-92-6

>  <Plate>
1

>  <Well>
H7

>  <Mwt>
88.11

>  <LogP>
0.8

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
37.3

$$$$
Puretitre ID 49
  Puretitre          2D                              

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.7350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    2.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    0.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Puretitre ref>
49

>  <Compound name>
Caffeic acid

>  <CAS>
331-39-5

>  <Plate>
1

>  <Well>
A8

>  <Mwt>
180.1

>  <LogP>
1.2

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
77.8

$$$$
Puretitre ID 50
  Puretitre          2D                              

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1349    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -1.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -0.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -2.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -3.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Puretitre ref>
50

>  <Compound name>
Caffeine

>  <CAS>
02/08/1958

>  <Plate>
1

>  <Well>
B8

>  <Mwt>
194.2

>  <LogP>
-0.1

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
58.4

$$$$
Puretitre ID 51
  Puretitre          2D                              

 16 15  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Puretitre ref>
51

>  <Compound name>
Calcium D-Panthotenate

>  <CAS>
137-08-6

>  <Plate>
1

>  <Well>
C8

>  <Mwt>
476.5

>  <LogP>


>  <Hydrogen Bond Donor Count>
6

>  <Hydrogen Bond Acceptor Count>
10

>  <Rotatable Bond Count>
10

>  <Topological Polar Surface Area>
219

$$$$
Puretitre ID 52
  Puretitre          2D                              

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.9395    0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    0.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247    0.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Puretitre ref>
52

>  <Compound name>
Camphor

>  <CAS>
76-22-2

>  <Plate>
1

>  <Well>
D8

>  <Mwt>
152.2

>  <LogP>
2.2

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
1

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
17.1

$$$$
Puretitre ID 53
  Puretitre          2D                              

 22 22  0  0  0  0  0  0  0  0999 V2000
   11.2627    0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3952   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5307    0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6632   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    1.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -0.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Puretitre ref>
53

>  <Compound name>
Capsaicin, natural

>  <CAS>
404-86-4

>  <Plate>
1

>  <Well>
E8

>  <Mwt>
305.4

>  <LogP>
3.6

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
9

>  <Topological Polar Surface Area>
58.6

$$$$
Puretitre ID 54
  Puretitre          2D                              

 35 38  0  0  1  0  0  0  0  0999 V2000
   -0.8823    5.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    4.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748    3.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589    3.3794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4230    2.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    4.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2206    4.3204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    5.0839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8266    4.8045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    5.6965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9650    6.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837    5.1340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1295    5.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8520    1.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8525    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6 14  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
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 14 15  1  1  0  0  0
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 10 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 30  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 33  1  0  0  0  0
 24 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
>  <Puretitre ref>
54

>  <Compound name>
Catalpol

>  <CAS>
2415-24-9

>  <Plate>
1

>  <Well>
F8

>  <Mwt>
362.3

>  <LogP>
-3.2

>  <Hydrogen Bond Donor Count>
6

>  <Hydrogen Bond Acceptor Count>
10

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
162

$$$$
Puretitre ID 55
  Puretitre          2D                              

 47 54  0  0  1  0  0  0  0  0999 V2000
    9.8566   -4.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7738   -3.0439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924   -2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5485   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4716    0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5213    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7796   -1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7300   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8233   -2.5712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0413   -3.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1531   -3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0764   -3.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381   -5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6647   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8844   -0.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6536    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    0.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8071    0.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2299    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 47  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 42  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 38  1  0  0  0  0
 28 30  1  0  0  0  0
 30 35  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 32 42  1  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
  8 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Puretitre ref>
55

>  <Compound name>
Cepharanthine

>  <CAS>
481-49-2

>  <Plate>
1

>  <Well>
G8

>  <Mwt>
606.7

>  <LogP>
6.5

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
8

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
61.9

$$$$
Puretitre ID 56
  Puretitre          2D                              

 36 39  0  0  1  0  0  0  0  0999 V2000
    5.5813    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    4.3663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1109    3.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904    5.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    6.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    6.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    7.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    3.0279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5742    3.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    1.5084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6050    0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4743    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.5123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6042    0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    1.0071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4769    2.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.0023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1986    0.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7359   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8679    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3402   -0.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    0.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155   -0.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 20  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 27  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 32  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 27 34  1  1  0  0  0
 22 35  1  0  0  0  0
 15 36  1  1  0  0  0
M  END
>  <Puretitre ref>
56

>  <Compound name>
Chenodeoxycholic acid

>  <CAS>
474-25-9

>  <Plate>
1

>  <Well>
H8

>  <Mwt>
392.6

>  <LogP>
4.9

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
77.8

$$$$
Puretitre ID 57
  Puretitre          2D                              

 22 22  0  0  1  0  0  0  0  0999 V2000
    1.7350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    1.5026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1051    2.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    2.0001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9674    1.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726    2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751    3.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991    0.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341    1.9899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    3.4924    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.5013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Puretitre ref>
57

>  <Compound name>
Chloramphenicol

>  <CAS>
56-75-7

>  <Plate>
1

>  <Well>
A9

>  <Mwt>
323.1

>  <LogP>
1.1

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
5

>  <Topological Polar Surface Area>
115

$$$$
Puretitre ID 58
  Puretitre          2D                              

 28 29  0  0  1  0  0  0  0  0999 V2000
   -1.7350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.4975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2561   -1.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7237    0.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3457    1.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    1.0052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7195    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    1.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -0.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    1.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    0.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    2.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722    0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175    1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    2.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    1.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179   -0.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -0.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -1.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
  4 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
>  <Puretitre ref>
58

>  <Compound name>
Chlorogenic acid

>  <CAS>
327-97-9

>  <Plate>
1

>  <Well>
B9

>  <Mwt>
354.3

>  <LogP>
-0.4

>  <Hydrogen Bond Donor Count>
6

>  <Hydrogen Bond Acceptor Count>
9

>  <Rotatable Bond Count>
5

>  <Topological Polar Surface Area>
165

$$$$
Puretitre ID 59
  Puretitre          2D                              

 38 41  0  0  1  0  0  0  0  0999 V2000
    5.5813    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    4.3663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1109    3.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904    5.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    6.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    6.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    7.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    3.0279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0908    4.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    1.5084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6050    0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4743    3.0237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1178    3.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.5123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6042    0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    1.0071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4769    2.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.0023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1986    0.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7359   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8679    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3402   -0.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    0.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155   -0.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    3.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 21  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 28  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 33  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 28 35  1  1  0  0  0
 23 36  1  0  0  0  0
 16 37  1  0  0  0  0
 15 38  1  1  0  0  0
M  END
>  <Puretitre ref>
59

>  <Compound name>
Cholic acid

>  <CAS>
81-25-4

>  <Plate>
1

>  <Well>
C9

>  <Mwt>
408.6

>  <LogP>
3.6

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
98

$$$$
Puretitre ID 60
  Puretitre          2D                              

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0790    2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Puretitre ref>
60

>  <Compound name>
Chrysin

>  <CAS>
480-40-0

>  <Plate>
1

>  <Well>
D9

>  <Mwt>
254.2

>  <LogP>
2.1

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
66.8

$$$$
Puretitre ID 61
  Puretitre          2D                              

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.8655   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760    2.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479   -0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2158   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2158    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    2.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Puretitre ref>
61

>  <Compound name>
Chrysophanic acid (Chrysophanol)

>  <CAS>
481-74-3

>  <Plate>
1

>  <Well>
E9

>  <Mwt>
254.2

>  <LogP>
3.5

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
74.6

$$$$
Puretitre ID 62
  Puretitre          2D                              

 26 29  0  0  1  0  0  0  0  0999 V2000
   -0.5385   -6.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -5.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -5.3992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7894   -6.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -4.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -3.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -3.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326   -5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -5.6399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5047   -6.5801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663   -4.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -3.2553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5740   -3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -1.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5983   -1.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805   -0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    1.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707    1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983   -1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  9  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 25  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Puretitre ref>
62

>  <Compound name>
Cinchonidine

>  <CAS>
485-71-2

>  <Plate>
1

>  <Well>
F9

>  <Mwt>
294.4

>  <LogP>
2.7

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
36.4

$$$$
Puretitre ID 63
  Puretitre          2D                              

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.7350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    2.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    2.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    4.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Puretitre ref>
63

>  <Compound name>
Cinnamic acid

>  <CAS>
140-10-3

>  <Plate>
1

>  <Well>
G9

>  <Mwt>
148.2

>  <LogP>
2.1

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
37.3

$$$$
Puretitre ID 64
  Puretitre          2D                              

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Puretitre ref>
64

>  <Compound name>
cis-5,8,11,14,17-Eicosapentaenoic acid

>  <CAS>
10417-94-4

>  <Plate>
1

>  <Well>
H9

>  <Mwt>
302.5

>  <LogP>
5.6

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
13

>  <Topological Polar Surface Area>
37.3

$$$$
Puretitre ID 65
  Puretitre          2D                              

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Puretitre ref>
65

>  <Compound name>
Coumarin

>  <CAS>
91-64-5

>  <Plate>
1

>  <Well>
A10

>  <Mwt>
146.1

>  <LogP>
1.4

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
26.3

$$$$
Puretitre ID 66
  Puretitre          2D                              

 23 26  0  0  1  0  0  0  0  0999 V2000
    4.5742    3.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    3.0279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8629    3.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    1.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    3.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  7  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 13  1  0  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Puretitre ref>
66

>  <Compound name>
Cryptotanshinone

>  <CAS>
35825-57-1

>  <Plate>
1

>  <Well>
B10

>  <Mwt>
296.4

>  <LogP>
3.8

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
43.4

$$$$
Puretitre ID 67
  Puretitre          2D                              

 27 28  0  0  0  0  0  0  0  0999 V2000
   -1.7379    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    2.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    2.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    4.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    4.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    5.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    6.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    7.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    9.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    8.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    7.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448   10.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    9.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -0.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
M  END
>  <Puretitre ref>
67

>  <Compound name>
Curcumin

>  <CAS>
458-37-7

>  <Plate>
1

>  <Well>
C10

>  <Mwt>
368.4

>  <LogP>
3.2

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
8

>  <Topological Polar Surface Area>
93.1

$$$$
Puretitre ID 68
  Puretitre          2D                              

 97 97  0  0  1  0  0  0  0  0999 V2000
   12.2491    3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2605    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966    2.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8765    2.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0072    3.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0285    4.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    2.9464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1894    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    1.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    3.4873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726    2.9660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    3.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    4.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    2.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645    3.4691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4065    4.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    2.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    3.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    1.8975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816    1.3653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4589    0.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    2.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    0.8376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7175   -1.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658    2.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928   -0.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -1.2192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1765   -0.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -1.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174   -2.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864   -1.7280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2313   -2.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -0.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794   -1.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680   -1.1998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6169   -0.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1653   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1865   -2.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042   -1.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8882   -1.7312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2235   -2.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8025   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6541   -1.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8330   -0.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7320    0.3044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0571   -0.6413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7525    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6276    1.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8658    1.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    0.5756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1896    2.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1897    0.8469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3447   -0.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0347    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1776    1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8058    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7937    0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4219   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9788    0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9750   -3.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9643   -2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9932   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2099    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6456   -4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5672   -2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357    4.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    5.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852    1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484    0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930    4.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0793    1.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 41 76  1  0  0  0  0
 37 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
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 36 81  1  0  0  0  0
 32 82  1  0  0  0  0
 27 83  1  0  0  0  0
 22 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 85 87  1  0  0  0  0
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 89 90  1  0  0  0  0
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 12 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 93 95  1  0  0  0  0
 11 96  1  0  0  0  0
  7 97  1  0  0  0  0
M  END
>  <Puretitre ref>
68

>  <Compound name>
Cyclosporin A (Cyclosporine A)

>  <CAS>
59865-13-3

>  <Plate>
1

>  <Well>
D10

>  <Mwt>
1203

>  <LogP>
7.5

>  <Hydrogen Bond Donor Count>
5

>  <Hydrogen Bond Acceptor Count>
12

>  <Rotatable Bond Count>
15

>  <Topological Polar Surface Area>
279

$$$$
Puretitre ID 69
  Puretitre          2D                              

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.2112   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791   -1.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460   -2.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Puretitre ref>
69

>  <Compound name>
Daidzein

>  <CAS>
486-66-8

>  <Plate>
1

>  <Well>
E10

>  <Mwt>
254.2

>  <LogP>
2.5

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
66.8

$$$$
Puretitre ID 70
  Puretitre          2D                              

 36 39  0  0  1  0  0  0  0  0999 V2000
    5.5813    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    4.3663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1109    3.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904    5.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    6.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    6.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    7.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    3.0279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0908    4.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3402   -0.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    0.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    3.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
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  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 15  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 21  1  0  0  0  0
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 19 20  1  6  0  0  0
 19 27  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 32  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 27 34  1  1  0  0  0
 16 35  1  0  0  0  0
 15 36  1  1  0  0  0
M  END
>  <Puretitre ref>
70

>  <Compound name>
Deoxycholic acid

>  <CAS>
83-44-3

>  <Plate>
1

>  <Well>
F10

>  <Mwt>
392.6

>  <LogP>
4.9

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
77.8

$$$$
Puretitre ID 71
  Puretitre          2D                              

 35 37  0  0  0  0  0  0  0  0999 V2000
    2.6025    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -0.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279   -1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932   -2.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918   -3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0571   -3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0527   -4.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9180   -5.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3338    2.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    2.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080    3.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4729    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -1.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 25  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 34  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <Puretitre ref>
71

>  <Compound name>
Dibenzoyl Thiamine

>  <CAS>
299-88-7

>  <Plate>
1

>  <Well>
G10

>  <Mwt>
490.6

>  <LogP>
3.8

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
8

>  <Rotatable Bond Count>
11

>  <Topological Polar Surface Area>
141

$$$$
Puretitre ID 72
  Puretitre          2D                              

 26 29  0  0  1  0  0  0  0  0999 V2000
    0.9848   -1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3420   -2.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1124   -0.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    0.6820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0058    1.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    0.0696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4758   -0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898   -1.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -1.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6142   -2.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -1.3055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1209   -1.9417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4822   -3.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -4.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827   -4.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6933   -3.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4423   -2.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -5.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191    1.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2 16  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
 15  6  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 21  1  0  0  0  0
 15 13  1  6  0  0  0
 15 23  1  1  0  0  0
 15 16  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 20 24  1  1  0  0  0
 10 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Puretitre ref>
72

>  <Compound name>
Dihydroartemisinin (DHA)

>  <CAS>
71939-50-9

>  <Plate>
1

>  <Well>
H10

>  <Mwt>
284.4

>  <LogP>
2.5

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
57.2

$$$$
Puretitre ID 73
  Puretitre          2D                              

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Puretitre ref>
73

>  <Compound name>
Dimethylfumarate

>  <CAS>
624-49-7

>  <Plate>
1

>  <Well>
A11

>  <Mwt>
144.1

>  <LogP>
0.7

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
52.6

$$$$
Puretitre ID 74
  Puretitre          2D                              

 16 15  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7500    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5000   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Puretitre ref>
74

>  <Compound name>
D-Mannitol (Osmitrol)

>  <CAS>
69-65-8

>  <Plate>
1

>  <Well>
B11

>  <Mwt>
182.2

>  <LogP>
-3.1

>  <Hydrogen Bond Donor Count>
6

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
5

>  <Topological Polar Surface Area>
121

$$$$
Puretitre ID 75
  Puretitre          2D                              

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.7350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    1.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Puretitre ref>
75

>  <Compound name>
Dopamine (3-Hydroxytyramine Hydrochloride)

>  <CAS>
62-31-7

>  <Plate>
1

>  <Well>
C11

>  <Mwt>
189.6

>  <LogP>


>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
66.5

$$$$
Puretitre ID 76
  Puretitre          2D                              

 37 40  0  0  1  0  0  0  0  0999 V2000
    1.9555    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    0.5067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7240    1.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    0.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6074   -0.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    0.5093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6965    1.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154    0.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0801   -0.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    0.5055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4456    1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9580   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8270    0.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9531   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765   -1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -1.0056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3422   -1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -2.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079   -2.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655   -3.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   -1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8097   -2.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6851   -1.0251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177    1.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8801    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2017    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656    1.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -2.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2 12  1  0  0  0  0
  2  4  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 24  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  3  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  6  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 14 35  1  0  0  0  0
 10 36  1  0  0  0  0
  8 37  1  0  0  0  0
M  END
>  <Puretitre ref>
76

>  <Compound name>
Doxycycline Hyclate

>  <CAS>
24390-14-5

>  <Plate>
1

>  <Well>
D11

>  <Mwt>
512.9

>  <LogP>


>  <Hydrogen Bond Donor Count>
16

>  <Hydrogen Bond Acceptor Count>
20

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
385

$$$$
Puretitre ID 77
  Puretitre          2D                              

 40 43  0  0  1  0  0  0  0  0999 V2000
    3.4826    2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4743    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.5123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6042    0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -1.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7359   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8679    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7228    0.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9850    0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -0.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    1.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  1  0  0  0  0
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  5  7  1  0  0  0  0
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 17 18  1  6  0  0  0
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 15 21  1  0  0  0  0
 13 22  1  1  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
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 28 29  1  1  0  0  0
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 32 33  1  0  0  0  0
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 34 37  1  0  0  0  0
 30 38  1  0  0  0  0
 28 39  1  0  0  0  0
 23 40  1  6  0  0  0
M  END
>  <Puretitre ref>
77

>  <Compound name>
Ecdysterone

>  <CAS>
5289-74-7

>  <Plate>
1

>  <Well>
E11

>  <Mwt>
486.6

>  <LogP>
0.5

>  <Hydrogen Bond Donor Count>
6

>  <Hydrogen Bond Acceptor Count>
7

>  <Rotatable Bond Count>
5

>  <Topological Polar Surface Area>
138

$$$$
Puretitre ID 78
  Puretitre          2D                              

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.5086   -0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    1.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    1.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    1.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    2.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    0.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5376   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -1.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -1.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -2.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264   -1.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -0.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
>  <Puretitre ref>
78

>  <Compound name>
Ellagic acid

>  <CAS>
476-66-4

>  <Plate>
1

>  <Well>
F11

>  <Mwt>
302.2

>  <LogP>
1.1

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
8

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
134

$$$$
Puretitre ID 79
  Puretitre          2D                              

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.8653   -0.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    2.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    2.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
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  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Puretitre ref>
79

>  <Compound name>
Emodin

>  <CAS>
518-82-1

>  <Plate>
1

>  <Well>
G11

>  <Mwt>
270.2

>  <LogP>
2.7

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
94.8

$$$$
Puretitre ID 80
  Puretitre          2D                              

 38 42  0  0  1  0  0  0  0  0999 V2000
    1.7737   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    0.0051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8855   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    1.0247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8832    1.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    1.0293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7651    2.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    2.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    3.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    4.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    2.5674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2673    2.0719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2574    4.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1346    3.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5330    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9904    3.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294    5.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    3.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413    1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009    2.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262    2.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  9 26  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  1  0  0  0
 25 30  1  6  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 18 33  1  0  0  0  0
 15 34  1  6  0  0  0
  5 35  1  1  0  0  0
  5 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Puretitre ref>
80

>  <Compound name>
Enoxolone (Glycyrrhetin)

>  <CAS>
471-53-4

>  <Plate>
1

>  <Well>
H11

>  <Mwt>
470.7

>  <LogP>
6.4

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
74.6

$$$$
Puretitre ID 81
  Puretitre          2D                              

 23 25  0  0  1  0  0  0  0  0999 V2000
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2002    0.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4619    0.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8128    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    3.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    3.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
>  <Puretitre ref>
81

>  <Compound name>
Epicatechin

>  <CAS>
490-46-0

>  <Plate>
2

>  <Well>
A2

>  <Mwt>
290.3

>  <LogP>
0.4

>  <Hydrogen Bond Donor Count>
5

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
110

$$$$
Puretitre ID 82
  Puretitre          2D                              

 66 68  0  0  1  0  0  0  0  0999 V2000
    4.2594   -2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228   -1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -1.5221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9676   -2.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409   -0.5043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7624    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4046    0.7666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7469    0.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    2.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7228    0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -0.5077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8732   -1.5227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2163   -2.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -2.0323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7168   -2.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -3.0411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7100   -2.7531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -3.5415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2614   -4.3129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -3.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -3.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -2.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -4.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -4.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -5.6330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7722   -5.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457   -6.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -7.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2118   -7.5152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8063   -9.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -6.7424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5590   -8.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -5.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   -6.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -8.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -8.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -7.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -8.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107   -3.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -1.0438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9786    0.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495   -0.5373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5710    0.8061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163   -1.0360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6550   -0.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -2.5424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8190   -3.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797   -2.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030   -3.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3020   -1.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9406   -0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491   -2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    0.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    0.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853    0.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -0.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3 26  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 37  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 33 39  1  0  0  0  0
 32 40  1  1  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 18 43  1  0  0  0  0
 16 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 54  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 49 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 47 59  1  0  0  0  0
 15 60  1  1  0  0  0
 15 61  1  0  0  0  0
 12 62  1  0  0  0  0
  8 63  1  0  0  0  0
  6 64  1  0  0  0  0
  5 65  1  1  0  0  0
  5 66  1  0  0  0  0
M  END
>  <Puretitre ref>
82

>  <Compound name>
Erythromycin

>  <CAS>
114-07-8

>  <Plate>
2

>  <Well>
B2

>  <Mwt>
733.9

>  <LogP>
2.7

>  <Hydrogen Bond Donor Count>
5

>  <Hydrogen Bond Acceptor Count>
14

>  <Rotatable Bond Count>
7

>  <Topological Polar Surface Area>
194

$$$$
Puretitre ID 83
  Puretitre          2D                              

 96103  0  0  1  0  0  0  0  0999 V2000
  -12.6485   11.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9953   10.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0130   10.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6838   11.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3598    9.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6890    9.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3775   10.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2344    8.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2297    9.0320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3686    9.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5650    8.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5607    8.4408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9128    9.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941    7.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434    6.6949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2422    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841    5.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325    4.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9290    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9732    2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394    3.6112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7715    3.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995    4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    4.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7972   -3.0937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1922   -4.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -3.5962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7774   -4.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -3.1038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5380   -2.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5214   -2.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2540   -0.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8132   -2.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    0.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762    0.9724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2332    1.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -0.0328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8504    0.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393   -0.5328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5589   -1.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082   -0.0379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0328    0.2593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2951    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9417    1.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2303   -0.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603    4.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544    6.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9038    7.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9074    7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5710    7.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4436    8.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2045    7.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900    7.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7001    8.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9819    9.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   10.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2128   11.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 89  1  6  0  0  0
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 91 92  1  0  0  0  0
  9 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  2  0  0  0  0
 94 96  1  0  0  0  0
M  END
>  <Puretitre ref>
83

>  <Compound name>
Escin

>  <CAS>
6805-41-0

>  <Plate>
2

>  <Well>
C2

>  <Mwt>
1131

>  <LogP>
0.7

>  <Hydrogen Bond Donor Count>
13

>  <Hydrogen Bond Acceptor Count>
24

>  <Rotatable Bond Count>
16

>  <Topological Polar Surface Area>
388

$$$$
Puretitre ID 84
  Puretitre          2D                              

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.9311   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991   -0.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    1.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7320   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Puretitre ref>
84

>  <Compound name>
Ethyl ferulate

>  <CAS>
4046-02-0

>  <Plate>
2

>  <Well>
D2

>  <Mwt>
223.2

>  <LogP>
2.2

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
5

>  <Topological Polar Surface Area>
55.8

$$$$
Puretitre ID 85
  Puretitre          2D                              

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5995    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -0.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Puretitre ref>
85

>  <Compound name>
Ethyl maltol

>  <CAS>
08/11/4940

>  <Plate>
2

>  <Well>
E2

>  <Mwt>
140.1

>  <LogP>
0.8

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
46.5

$$$$
Puretitre ID 86
  Puretitre          2D                              

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.7379    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    2.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -0.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Puretitre ref>
86

>  <Compound name>
Eugenol

>  <CAS>
97-53-0

>  <Plate>
2

>  <Well>
F2

>  <Mwt>
164.2

>  <LogP>
2

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
29.5

$$$$
Puretitre ID 87
  Puretitre          2D                              

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.2125    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    2.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    2.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2283    3.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9573    2.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
  8 19  1  0  0  0  0
  4 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Puretitre ref>
87

>  <Compound name>
Fisetin (Fustel)

>  <CAS>
528-48-3

>  <Plate>
2

>  <Well>
G2

>  <Mwt>
286.2

>  <LogP>
2

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
107

$$$$
Puretitre ID 88
  Puretitre          2D                              

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.7379    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    2.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    2.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    4.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -0.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Puretitre ref>
88

>  <Compound name>
Fumalic acid (Ferulic acid)

>  <CAS>
1135-24-6

>  <Plate>
2

>  <Well>
H2

>  <Mwt>
194.2

>  <LogP>
1.5

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
66.8

$$$$
Puretitre ID 89
  Puretitre          2D                              

 44 47  0  0  1  0  0  0  0  0999 V2000
    1.5096   -1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2560   -1.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8716    0.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    1.0071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6012    1.5123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6042    0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.0056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8679    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3402   -0.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    0.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    2.5196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8740    2.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3460    3.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    1.5084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0915    1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    2.5162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4390    3.4544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    3.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    4.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    5.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    6.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    6.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    7.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    8.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    8.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    5.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505    4.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842    6.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771    2.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4164    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7715    0.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4007    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    3.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2 14  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 11  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 11 17  1  1  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 27  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 23 42  1  1  0  0  0
 18 43  1  0  0  0  0
  8 44  1  6  0  0  0
M  END
>  <Puretitre ref>
89

>  <Compound name>
Fusidic Acid

>  <CAS>
03/06/6990

>  <Plate>
2

>  <Well>
A3

>  <Mwt>
516.7

>  <LogP>
5.5

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
6

>  <Topological Polar Surface Area>
104

$$$$
Puretitre ID 90
  Puretitre          2D                              

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    1.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    2.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Puretitre ref>
90

>  <Compound name>
Gallic acid

>  <CAS>
149-91-7

>  <Plate>
2

>  <Well>
B3

>  <Mwt>
170.1

>  <LogP>
0.7

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
98

$$$$
Puretitre ID 91
  Puretitre          2D                              

 25 26  0  0  1  0  0  0  0  0999 V2000
    1.0554    3.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    3.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734    3.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    4.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    4.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    4.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    5.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    6.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5903    1.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4629   -1.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1236   -1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5912    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2132    2.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 20  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 14 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <Puretitre ref>
91

>  <Compound name>
Gastrodin (Gastrodine)

>  <CAS>
62499-27-8

>  <Plate>
2

>  <Well>
C3

>  <Mwt>
286.3

>  <LogP>
-0.8

>  <Hydrogen Bond Donor Count>
5

>  <Hydrogen Bond Acceptor Count>
7

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
120

$$$$
Puretitre ID 92
  Puretitre          2D                              

 19 20  0  0  1  0  0  0  0  0999 V2000
    1.7326   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -1.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2237    2.2785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    1.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8685    0.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8385   -0.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    2.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 16  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Puretitre ref>
92

>  <Compound name>
Genipin

>  <CAS>
6902-77-8

>  <Plate>
2

>  <Well>
D3

>  <Mwt>
226.2

>  <LogP>
-0.7

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
76

$$$$
Puretitre ID 93
  Puretitre          2D                              

 35 37  0  0  1  0  0  0  0  0999 V2000
    1.7326   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -1.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5123    2.2785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    1.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8685    0.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8385   -0.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    2.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    2.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    3.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5402    1.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    3.5408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0186    3.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970    4.5408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9068    6.1811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354    5.0484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6803    6.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    4.5509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7728    5.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    3.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    4.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    3.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    5.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    4.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    2.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 16  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 30  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 33  1  0  0  0  0
 24 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
>  <Puretitre ref>
93

>  <Compound name>
Geniposide

>  <CAS>
24512-63-8

>  <Plate>
2

>  <Well>
E3

>  <Mwt>
388.4

>  <LogP>
-2.3

>  <Hydrogen Bond Donor Count>
5

>  <Hydrogen Bond Acceptor Count>
10

>  <Rotatable Bond Count>
6

>  <Topological Polar Surface Area>
155

$$$$
Puretitre ID 94
  Puretitre          2D                              

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.2112   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791   -1.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460   -2.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
>  <Puretitre ref>
94

>  <Compound name>
Genistein

>  <CAS>
446-72-0

>  <Plate>
2

>  <Well>
F3

>  <Mwt>
270.2

>  <LogP>
2.7

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
87

$$$$
Puretitre ID 95
  Puretitre          2D                              

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.7350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    1.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    2.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Puretitre ref>
95

>  <Compound name>
Gentisic acid

>  <CAS>
490-79-9

>  <Plate>
2

>  <Well>
G3

>  <Mwt>
154.1

>  <LogP>
1.6

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
77.8

$$$$
Puretitre ID 96
  Puretitre          2D                              

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -3.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Puretitre ref>
96

>  <Compound name>
Geraniol 

>  <CAS>
106-24-1

>  <Plate>
2

>  <Well>
H3

>  <Mwt>
154.3

>  <LogP>
2.9

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
1

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
20.2

$$$$
Puretitre ID 97
  Puretitre          2D                              

 29 34  0  0  0  0  0  0  0  0999 V2000
    0.1950   -2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    0.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926   -2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274   -2.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274   -1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594   -0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9975    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2441    1.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5464    1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5020   -0.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9642   -1.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9501   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199   -2.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -1.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9660    0.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -1.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
  7 29  1  0  0  0  0
M  END
>  <Puretitre ref>
97

>  <Compound name>
Ginkgolide A

>  <CAS>
15291-75-5

>  <Plate>
2

>  <Well>
A4

>  <Mwt>
408.4

>  <LogP>
0.6

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
9

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
129

$$$$
Puretitre ID 98
  Puretitre          2D                              

 72 78  0  0  1  0  0  0  0  0999 V2000
   -6.0588   -5.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3963   -4.4519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0575   -5.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0630   -5.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4041   -4.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7440   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7396   -3.4870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0776   -2.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4277   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8310    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 48  1  0  0  0  0
 38 49  1  0  0  0  0
 36 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 61  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  6  0  0  0
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 57 58  1  6  0  0  0
 57 59  1  0  0  0  0
 59 60  1  1  0  0  0
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 59 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 57 65  1  0  0  0  0
 55 66  1  0  0  0  0
 53 67  1  0  0  0  0
 15 68  1  6  0  0  0
  5 69  1  1  0  0  0
  5 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
M  END
>  <Puretitre ref>
98

>  <Compound name>
Glycyrrhizin (Glycyrrhizic Acid)

>  <CAS>
1405-86-3

>  <Plate>
2

>  <Well>
B4

>  <Mwt>
822.9

>  <LogP>
3.7

>  <Hydrogen Bond Donor Count>
8

>  <Hydrogen Bond Acceptor Count>
16

>  <Rotatable Bond Count>
7

>  <Topological Polar Surface Area>
267

$$$$
Puretitre ID 99
  Puretitre          2D                              

 38 41  0  0  0  0  0  0  0  0999 V2000
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  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
  6 15  1  0  0  0  0
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  5 17  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 27 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 20 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
>  <Puretitre ref>
99

>  <Compound name>
Gossypol

>  <CAS>
303-45-7

>  <Plate>
2

>  <Well>
C4

>  <Mwt>
518.5

>  <LogP>
6.9

>  <Hydrogen Bond Donor Count>
6

>  <Hydrogen Bond Acceptor Count>
8

>  <Rotatable Bond Count>
5

>  <Topological Polar Surface Area>
156

$$$$
Puretitre ID 100
  Puretitre          2D                              

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.6426   -2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -2.0067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    1.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Puretitre ref>
100

>  <Compound name>
Gramine

>  <CAS>
87-52-5

>  <Plate>
2

>  <Well>
D4

>  <Mwt>
174.2

>  <LogP>
1.8

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
1

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
19

$$$$
Puretitre ID 101
  Puretitre          2D                              

 25 27  0  0  1  0  0  0  0  0999 V2000
   -3.1517    1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    0.8778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3312    1.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -0.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    0.0085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6016   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -1.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5581    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4275    2.0428    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  9  2  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  3  0  0  0
  9  8  1  1  0  0  0
  9 14  1  1  0  0  0
  9 10  1  6  0  0  0
 10 11  2  0  0  0  0
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 12 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Puretitre ref>
101

>  <Compound name>
Griseofulvin

>  <CAS>
126-07-8

>  <Plate>
2

>  <Well>
E4

>  <Mwt>
352.8

>  <LogP>
2.2

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
71.1

$$$$
Puretitre ID 102
  Puretitre          2D                              

 24 26  0  0  1  0  0  0  0  0999 V2000
    2.4178   -1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -1.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -2.7774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -2.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -3.6414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8123   -4.9392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3 22  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6 14  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Puretitre ref>
102

>  <Compound name>
Guanosine

>  <CAS>
118-00-3

>  <Plate>
2

>  <Well>
F4

>  <Mwt>
283.2

>  <LogP>
-1.9

>  <Hydrogen Bond Donor Count>
5

>  <Hydrogen Bond Acceptor Count>
7

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
155

$$$$
Puretitre ID 103
  Puretitre          2D                              

 23 26  0  0  1  0  0  0  0  0999 V2000
   -3.4873   -3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -3.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1155   -2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1172   -1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2387   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3639   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -1.5144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8676   -0.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096   -2.5280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7341   -3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -2.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9832   -1.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9805   -3.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 14  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 10 21  1  1  0  0  0
  5 22  1  0  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Puretitre ref>
103

>  <Compound name>
Hematoxylin (Hydroxybrazilin)

>  <CAS>
517-28-2

>  <Plate>
2

>  <Well>
G4

>  <Mwt>
302.3

>  <LogP>
1.2

>  <Hydrogen Bond Donor Count>
5

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
110

$$$$
Puretitre ID 104
  Puretitre          2D                              

 23 25  0  0  1  0  0  0  0  0999 V2000
    5.8559    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    4.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212    3.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    3.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4619    0.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    4.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 20  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 15 22  1  0  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Puretitre ref>
104

>  <Compound name>
Hesperetin

>  <CAS>
520-33-2

>  <Plate>
2

>  <Well>
H4

>  <Mwt>
302.3

>  <LogP>
2.4

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
96.2

$$$$
Puretitre ID 105
  Puretitre          2D                              

 54 58  0  0  1  0  0  0  0  0999 V2000
    1.5510    4.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    5.1275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4055    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    5.9057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0159    6.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    6.8399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1359    8.5898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    7.0038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3557    7.8608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    6.2256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1172    6.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    5.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187    4.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    4.2102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7902    5.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    4.0308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8948    4.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    3.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6235    1.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    2.3236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2545    0.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    2.5031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1145    2.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8219    1.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920   -0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374    0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -1.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241    1.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    3.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    5.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    7.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    7.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    5.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2 12  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 25  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 38  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 37  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 44  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 47  1  0  0  0  0
 29 48  1  0  0  0  0
 21 49  1  0  0  0  0
 19 50  1  0  0  0  0
 17 51  1  0  0  0  0
  8 52  1  0  0  0  0
  6 53  1  0  0  0  0
  4 54  1  0  0  0  0
M  END
>  <Puretitre ref>
105

>  <Compound name>
Hesperidin

>  <CAS>
520-26-3

>  <Plate>
2

>  <Well>
A5

>  <Mwt>
610.6

>  <LogP>
-1.1

>  <Hydrogen Bond Donor Count>
8

>  <Hydrogen Bond Acceptor Count>
15

>  <Rotatable Bond Count>
7

>  <Topological Polar Surface Area>
234

$$$$
Puretitre ID 106
  Puretitre          2D                              

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.7350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    2.5026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    4.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    4.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Puretitre ref>
106

>  <Compound name>
Hippuric acid

>  <CAS>
495-69-2

>  <Plate>
2

>  <Well>
B5

>  <Mwt>
179.2

>  <LogP>
0.3

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
66.4

$$$$
Puretitre ID 107
  Puretitre          2D                              

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517    0.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Puretitre ref>
107

>  <Compound name>
Histamine dihydrochloride

>  <CAS>
56-92-8

>  <Plate>
2

>  <Well>
C5

>  <Mwt>
184.1

>  <LogP>


>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
54.7

$$$$
Puretitre ID 108
  Puretitre          2D                              

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4729    1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438    1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    1.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    3.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Puretitre ref>
108

>  <Compound name>
Honokiol

>  <CAS>
35354-74-6

>  <Plate>
2

>  <Well>
D5

>  <Mwt>
266.2

>  <LogP>
5

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
5

>  <Topological Polar Surface Area>
40.5

$$$$
Puretitre ID 109
  Puretitre          2D                              

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6084    4.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -0.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Puretitre ref>
109

>  <Compound name>
Hordenine

>  <CAS>
539-15-1

>  <Plate>
2

>  <Well>
E5

>  <Mwt>
165.2

>  <LogP>
2.1

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
23.5

$$$$
Puretitre ID 110
  Puretitre          2D                              

 30 33  0  0  1  0  0  0  0  0999 V2000
    0.8686    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8679    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    1.0071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4769    2.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.5123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6042    0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    2.5196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6123    2.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.5184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3477    1.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6050    0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    3.0279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3461    4.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059    5.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306    4.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    4.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    3.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    3.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  3  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 19  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 18 29  1  1  0  0  0
 15 30  1  0  0  0  0
M  END
>  <Puretitre ref>
110

>  <Compound name>
Hydrocortisone

>  <CAS>
50-23-7

>  <Plate>
2

>  <Well>
F5

>  <Mwt>
362.5

>  <LogP>
1.6

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
94.8

$$$$
Puretitre ID 111
  Puretitre          2D                              

 36 39  0  0  1  0  0  0  0  0999 V2000
    5.5813    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    4.3663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1109    3.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904    5.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    6.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    6.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    7.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    3.0279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5742    3.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    1.5084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6050    0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4743    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.5123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6042    0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    1.0071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4769    2.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -0.4989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2460   -1.2653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8716    0.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8679    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3402   -0.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    0.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -1.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 20  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 27  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 32  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 27 34  1  1  0  0  0
 23 35  1  0  0  0  0
 15 36  1  1  0  0  0
M  END
>  <Puretitre ref>
111

>  <Compound name>
Hyodeoxycholic acid (HDCA)

>  <CAS>
83-49-8

>  <Plate>
2

>  <Well>
G5

>  <Mwt>
392.6

>  <LogP>
4.9

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
77.8

$$$$
Puretitre ID 112
  Puretitre          2D                              

 58 62  0  0  1  0  0  0  0  0999 V2000
    3.7718   -4.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -3.9648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -5.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262   -3.7909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3500   -4.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662   -2.8504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0933   -1.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -2.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9857   -1.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -2.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3521   -2.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861   -3.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -0.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    3.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    4.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    4.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    4.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    1.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3323    2.6444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    0.8269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4459    1.1290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -0.1135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1897   -1.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -0.8820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8271   -2.5276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -0.7084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4484   -0.8869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    0.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -2.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -1.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    1.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440    3.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    4.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935   -1.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324   -3.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265   -4.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2 12  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
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  8 56  1  0  0  0  0
  6 57  1  0  0  0  0
  4 58  1  0  0  0  0
M  END
>  <Puretitre ref>
112

>  <Compound name>
Icariin

>  <CAS>
489-32-7

>  <Plate>
2

>  <Well>
H5

>  <Mwt>
676.7

>  <LogP>
1.7

>  <Hydrogen Bond Donor Count>
8

>  <Hydrogen Bond Acceptor Count>
15

>  <Rotatable Bond Count>
9

>  <Topological Polar Surface Area>
234

$$$$
Puretitre ID 113
  Puretitre          2D                              

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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
>  <Puretitre ref>
113

>  <Compound name>
Imperatorin

>  <CAS>
482-44-0

>  <Plate>
2

>  <Well>
A6

>  <Mwt>
270.3

>  <LogP>
3.4

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
48.7

$$$$
Puretitre ID 114
  Puretitre          2D                              

 20 23  0  0  0  0  0  0  0  0999 V2000
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 18 19  2  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Puretitre ref>
114

>  <Compound name>
Indigo (C.I. 73000)

>  <CAS>
482-89-3

>  <Plate>
2

>  <Well>
B6

>  <Mwt>
262.3

>  <LogP>
2.7

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
65.4

$$$$
Puretitre ID 115
  Puretitre          2D                              

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    1.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
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  4  9  1  0  0  0  0
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  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Puretitre ref>
115

>  <Compound name>
Indole-3-carbinol

>  <CAS>
700-06-1

>  <Plate>
2

>  <Well>
C6

>  <Mwt>
147.2

>  <LogP>
1.1

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
1

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
36

$$$$
Puretitre ID 116
  Puretitre          2D                              

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    1.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -1.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Puretitre ref>
116

>  <Compound name>
Indole-3-carboxaledhyde

>  <CAS>
487-89-8

>  <Plate>
2

>  <Well>
D6

>  <Mwt>
145.2

>  <LogP>
1.7

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
1

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
32.9

$$$$
Puretitre ID 117
  Puretitre          2D                              

 23 25  0  0  1  0  0  0  0  0999 V2000
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    0.0000   -2.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4454   -3.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
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  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
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  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 19  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <Puretitre ref>
117

>  <Compound name>
Inosine

>  <CAS>
58-63-9

>  <Plate>
2

>  <Well>
E6

>  <Mwt>
268.2

>  <LogP>
-1.3

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
7

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
129

$$$$
Puretitre ID 118
  Puretitre          2D                              

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.7350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    2.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    2.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546    5.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    6.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Puretitre ref>
118

>  <Compound name>
Isoliquiritigenin

>  <CAS>
961-29-5

>  <Plate>
2

>  <Well>
F6

>  <Mwt>
256.3

>  <LogP>
3.2

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
77.8

$$$$
Puretitre ID 119
  Puretitre          2D                              

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.3440    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -0.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440    3.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
  8 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Puretitre ref>
119

>  <Compound name>
Kaempferol

>  <CAS>
520-18-3

>  <Plate>
2

>  <Well>
G6

>  <Mwt>
286.2

>  <LogP>
1.9

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
107

$$$$
Puretitre ID 120
  Puretitre          2D                              

 16 18  0  0  0  0  0  0  0  0999 V2000
   -1.3677    4.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    4.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538    3.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -0.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -1.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Puretitre ref>
120

>  <Compound name>
Kinetin (6-Furfuryladenine)

>  <CAS>
525-79-1

>  <Plate>
2

>  <Well>
H6

>  <Mwt>
215.2

>  <LogP>
1

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
79.6

$$$$
Puretitre ID 121
  Puretitre          2D                              

 12 11  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.0392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9340    1.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    0.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Puretitre ref>
121

>  <Compound name>
L-carnitine (Levocarnitine)

>  <CAS>
541-15-1

>  <Plate>
2

>  <Well>
A7

>  <Mwt>
161.2

>  <LogP>
-0.2

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
60.4

$$$$
Puretitre ID 122
  Puretitre          2D                              

 11 11  0  0  1  0  0  0  0  0999 V2000
   -2.6003   -0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3457    1.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  2  3  2  3  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Puretitre ref>
122

>  <Compound name>
Limonene

>  <CAS>
5989-27-5

>  <Plate>
2

>  <Well>
B7

>  <Mwt>
136.2

>  <LogP>
3.4

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
0

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
0

$$$$
Puretitre ID 123
  Puretitre          2D                              

 36 37  0  0  1  0  0  0  0  0999 V2000
   -0.6022   -2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9785   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    0.9519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8143    1.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -0.4511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -0.8595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6501    0.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -2.4569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6143   -2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -2.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -3.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -1.5740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2622    0.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -1.6420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5242   -1.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799   -2.5411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5425   -3.7528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -3.3730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3069   -5.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220   -3.3051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0428   -3.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741   -2.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306   -4.2992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241   -4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -3.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882   -1.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364   -0.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    2.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 36  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 28  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Puretitre ref>
123

>  <Compound name>
Lincomycin Hydrochloride Monohydrate

>  <CAS>
7179-49-9

>  <Plate>
2

>  <Well>
C7

>  <Mwt>
461

>  <LogP>


>  <Hydrogen Bond Donor Count>
7

>  <Hydrogen Bond Acceptor Count>
9

>  <Rotatable Bond Count>
7

>  <Topological Polar Surface Area>
149

$$$$
Puretitre ID 124
  Puretitre          2D                              

 16 16  0  0  1  0  0  0  0  0999 V2000
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    1.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    3.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1029    2.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    3.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    3.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    4.3651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -0.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Puretitre ref>
124

>  <Compound name>
L-Kynurenine Hydrate

>  <CAS>
2922-83-0

>  <Plate>
2

>  <Well>
D7

>  <Mwt>
208.2

>  <LogP>
-2.2

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
106

$$$$
Puretitre ID 125
  Puretitre          2D                              

 37 39  0  0  1  0  0  0  0  0999 V2000
    6.2678    3.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713    4.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    4.9254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9040    4.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101    5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428    5.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    6.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    4.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    5.4346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2001    3.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    6.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    7.1520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1217    8.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    7.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    6.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    5.6203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4712    6.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    4.8517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0436    4.3503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1037    7.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  6  0  0  0
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 22 23  2  3  0  0  0
 20 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 35  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 12 37  1  0  0  0  0
M  END
>  <Puretitre ref>
125

>  <Compound name>
Lovastatin

>  <CAS>
75330-75-5

>  <Plate>
2

>  <Well>
E7

>  <Mwt>
404.5

>  <LogP>
4.3

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
7

>  <Topological Polar Surface Area>
72.8

$$$$
Puretitre ID 126
  Puretitre          2D                              

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.2125    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    2.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    2.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2283    3.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
  4 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Puretitre ref>
126

>  <Compound name>
Luteolin

>  <CAS>
491-70-3

>  <Plate>
2

>  <Well>
F7

>  <Mwt>
286.2

>  <LogP>
1.4

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
107

$$$$
Puretitre ID 127
  Puretitre          2D                              

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4729    1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8675    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Puretitre ref>
127

>  <Compound name>
Magnolol

>  <CAS>
528-43-8

>  <Plate>
2

>  <Well>
G7

>  <Mwt>
266.3

>  <LogP>
5

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
5

>  <Topological Polar Surface Area>
40.5

$$$$
Puretitre ID 128
  Puretitre          2D                              

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5770   -3.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -2.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372   -1.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -2.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    1.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   -1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Puretitre ref>
128

>  <Compound name>
Melatonin

>  <CAS>
73-31-412

>  <Plate>
2

>  <Well>
H7

>  <Mwt>
232.3

>  <LogP>
0.8

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
54.1

$$$$
Puretitre ID 129
  Puretitre          2D                              

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.7350    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    2.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7313   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Puretitre ref>
129

>  <Compound name>
Menthol

>  <CAS>
89-78-1

>  <Plate>
2

>  <Well>
A8

>  <Mwt>
156.3

>  <LogP>
3

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
1

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
20.2

$$$$
Puretitre ID 130
  Puretitre          2D                              

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.3323   -0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    1.5026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Puretitre ref>
130

>  <Compound name>
Methyl anthranilate

>  <CAS>
134-20-3

>  <Plate>
2

>  <Well>
B8

>  <Mwt>
151.2

>  <LogP>
1.9

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
52.3

$$$$
Puretitre ID 131
  Puretitre          2D                              

 55 59  0  0  1  0  0  0  0  0999 V2000
    1.5510    4.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    5.1275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4055    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    5.9057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0159    6.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    6.8399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1359    8.5898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    7.0038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3557    7.8608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
 29 49  1  0  0  0  0
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 17 52  1  0  0  0  0
  8 53  1  0  0  0  0
  6 54  1  0  0  0  0
  4 55  1  0  0  0  0
M  END
>  <Puretitre ref>
131

>  <Compound name>
Methyl-Hesperidin

>  <CAS>
11013-97-1

>  <Plate>
2

>  <Well>
C8

>  <Mwt>
624.6

>  <LogP>
-0.8

>  <Hydrogen Bond Donor Count>
7

>  <Hydrogen Bond Acceptor Count>
15

>  <Rotatable Bond Count>
8

>  <Topological Polar Surface Area>
223

$$$$
Puretitre ID 132
  Puretitre          2D                              

 35 37  0  0  1  0  0  0  0  0999 V2000
    6.2678    3.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713    4.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    4.9254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9040    4.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101    5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428    5.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    6.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    4.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    5.4346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2001    3.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    6.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    7.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    7.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    6.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1784    4.8517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4984    6.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    4.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    2.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6420   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Puretitre ref>
132

>  <Compound name>
Mevastatin

>  <CAS>
73573-88-3

>  <Plate>
2

>  <Well>
D8

>  <Mwt>
390.5

>  <LogP>
3.9

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
7

>  <Topological Polar Surface Area>
72.8

$$$$
Puretitre ID 133
  Puretitre          2D                              

 43 44  0  0  1  0  0  0  0  0999 V2000
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   -4.5940    1.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    2.1391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4355    1.1391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526    2.3141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5869    2.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    3.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4629   -1.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5903    1.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8525    0.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1236   -1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3087    8.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6028   10.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   10.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3927    2.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 16 17  1  1  0  0  0
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 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 23 39  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <Puretitre ref>
133

>  <Compound name>
Mupirocin

>  <CAS>
12650-69-0

>  <Plate>
2

>  <Well>
E8

>  <Mwt>
500.6

>  <LogP>
3

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
9

>  <Rotatable Bond Count>
17

>  <Topological Polar Surface Area>
146

$$$$
Puretitre ID 134
  Puretitre          2D                              

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.8674   -2.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -1.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -0.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    1.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8680    1.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Puretitre ref>
134

>  <Compound name>
Mycophenolic acid

>  <CAS>
24280-93-1

>  <Plate>
2

>  <Well>
F8

>  <Mwt>
320.3

>  <LogP>
3.2

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
6

>  <Topological Polar Surface Area>
93.1

$$$$
Puretitre ID 135
  Puretitre          2D                              

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.3440    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    2.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    2.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283    3.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9573    2.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9431    0.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8675   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -0.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 20  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 15 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <Puretitre ref>
135

>  <Compound name>
Myricetin (Cannabiscetin)

>  <CAS>
529-44-2

>  <Plate>
2

>  <Well>
G8

>  <Mwt>
302.2

>  <LogP>
1.2

>  <Hydrogen Bond Donor Count>
6

>  <Hydrogen Bond Acceptor Count>
8

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
148

$$$$
Puretitre ID 136
  Puretitre          2D                              

 19 19  0  0  1  0  0  0  0  0999 V2000
   -2.7875   -2.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -0.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -1.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8525    0.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1236   -1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5912    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8520    1.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5734    3.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 14  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <Puretitre ref>
136

>  <Compound name>
N-acetyl glucosamine

>  <CAS>
7512-17-6

>  <Plate>
2

>  <Well>
H8

>  <Mwt>
221.2

>  <LogP>
-1.7

>  <Hydrogen Bond Donor Count>
5

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
119

$$$$
Puretitre ID 137
  Puretitre          2D                              

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Puretitre ref>
137

>  <Compound name>
N-acetylglycine

>  <CAS>
543-24-8

>  <Plate>
2

>  <Well>
A9

>  <Mwt>
117.1

>  <LogP>
-1.2

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
66.4

$$$$
Puretitre ID 138
  Puretitre          2D                              

 21 23  0  0  1  0  0  0  0  0999 V2000
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8219    1.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1072    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374    0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920   -0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
  7 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 20  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Puretitre ref>
138

>  <Compound name>
Naringenin

>  <CAS>
480-41-1

>  <Plate>
2

>  <Well>
B9

>  <Mwt>
272.3

>  <LogP>
2.4

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
87

$$$$
Puretitre ID 139
  Puretitre          2D                              

 52 56  0  0  1  0  0  0  0  0999 V2000
    2.2325    7.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    6.6697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2153    5.8990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8696    3.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    4.7851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3696    3.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    5.5557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3722    6.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 43  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  0  0  0  0
 28 45  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 18 48  1  0  0  0  0
 16 49  1  0  0  0  0
  8 50  1  0  0  0  0
  6 51  1  0  0  0  0
  4 52  1  0  0  0  0
M  END
>  <Puretitre ref>
139

>  <Compound name>
Naringin (Naringoside)

>  <CAS>
10236-47-2

>  <Plate>
2

>  <Well>
C9

>  <Mwt>
580.5

>  <LogP>
-0.5

>  <Hydrogen Bond Donor Count>
8

>  <Hydrogen Bond Acceptor Count>
14

>  <Rotatable Bond Count>
6

>  <Topological Polar Surface Area>
225

$$$$
Puretitre ID 140
  Puretitre          2D                              

 51 54  0  0  1  0  0  0  0  0999 V2000
   -1.2132    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5903    1.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4629   -1.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1236   -1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5912    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2132    2.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    1.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    1.0198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9746   -0.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    2.0199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9776    3.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    2.5224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6530    2.9601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187    1.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    0.5172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8010   -0.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7393   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -3.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482   -1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -2.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2272   -4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -5.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -6.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -6.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -5.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809   -3.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    0.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    3.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2 12  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 23  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 42  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 40 43  1  0  0  0  0
 28 44  1  0  0  0  0
 20 45  1  0  0  0  0
 45 46  1  0  0  0  0
 18 47  1  0  0  0  0
 16 48  1  0  0  0  0
  8 49  1  0  0  0  0
  6 50  1  0  0  0  0
  4 51  1  0  0  0  0
M  END
>  <Puretitre ref>
140

>  <Compound name>
Naringin Dihydrochalcone (Naringin DC)

>  <CAS>
18916-17-1

>  <Plate>
2

>  <Well>
D9

>  <Mwt>
582.6

>  <LogP>
-0.3

>  <Hydrogen Bond Donor Count>
9

>  <Hydrogen Bond Acceptor Count>
14

>  <Rotatable Bond Count>
9

>  <Topological Polar Surface Area>
236

$$$$
Puretitre ID 141
  Puretitre          2D                              

 53 56  0  0  1  0  0  0  0  0999 V2000
   -1.2132    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5903    1.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4629   -1.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1236   -1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5912    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2132    2.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    1.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    1.0198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9746   -0.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    2.0199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9776    3.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    2.5224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5659    3.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    2.0197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6530    2.9601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187    1.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    0.5172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8010   -0.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850   -0.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -3.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482   -1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -2.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -4.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559   -4.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -5.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -5.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -6.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -6.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -5.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -5.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -5.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -7.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809   -3.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    0.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    3.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 23  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 42  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 45  1  0  0  0  0
 28 46  1  0  0  0  0
 20 47  1  0  0  0  0
 47 48  1  0  0  0  0
 18 49  1  0  0  0  0
 16 50  1  0  0  0  0
  8 51  1  0  0  0  0
  6 52  1  0  0  0  0
  4 53  1  0  0  0  0
M  END
>  <Puretitre ref>
141

>  <Compound name>
Neohesperidin dihydrochalcone (Nhdc)

>  <CAS>
20702-77-6

>  <Plate>
2

>  <Well>
E9

>  <Mwt>
612.6

>  <LogP>
-0.3

>  <Hydrogen Bond Donor Count>
9

>  <Hydrogen Bond Acceptor Count>
15

>  <Rotatable Bond Count>
10

>  <Topological Polar Surface Area>
245

$$$$
Puretitre ID 142
  Puretitre          2D                              

 33 33  0  0  1  0  0  0  0  0999 V2000
    5.1123    5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    4.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    4.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    4.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    4.0942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9718    3.5916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    3.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    3.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    2.3621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    1.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0970    0.6330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316    1.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -0.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    4.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    5.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131    6.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    6.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8785    5.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165    6.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    6.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    6.6069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    6.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    6.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862    7.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    8.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Puretitre ref>
142

>  <Compound name>
N-Formyl-Met-Leu-Phe

>  <CAS>
59880-97-6

>  <Plate>
2

>  <Well>
F9

>  <Mwt>
437.5

>  <LogP>
1.5

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
13

>  <Topological Polar Surface Area>
150

$$$$
Puretitre ID 143
  Puretitre          2D                              

  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -1.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    0.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Puretitre ref>
143

>  <Compound name>
Nicotinamide

>  <CAS>
98-92-0

>  <Plate>
2

>  <Well>
G9

>  <Mwt>
122.1

>  <LogP>
-0.4

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
56

$$$$
Puretitre ID 144
  Puretitre          2D                              

  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -1.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Puretitre ref>
144

>  <Compound name>
Nicotinic Acid (B3)

>  <CAS>
59-67-6

>  <Plate>
2

>  <Well>
H9

>  <Mwt>
123.1

>  <LogP>
0.4

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
50.2

$$$$
Puretitre ID 145
  Puretitre          2D                              

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.8199    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9573    2.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    2.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    2.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   -1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    2.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283    3.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664    4.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Puretitre ref>
145

>  <Compound name>
Nobiletin (Hexamethoxyflavone)

>  <CAS>
478-01-3

>  <Plate>
2

>  <Well>
A10

>  <Mwt>
402.4

>  <LogP>
3

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
8

>  <Rotatable Bond Count>
7

>  <Topological Polar Surface Area>
81.7

$$$$
Puretitre ID 146
  Puretitre          2D                              

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5000    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5000   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Puretitre ref>
146

>  <Compound name>
Oleamide

>  <CAS>
301-02-0

>  <Plate>
2

>  <Well>
B10

>  <Mwt>
281.5

>  <LogP>
6.6

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
1

>  <Rotatable Bond Count>
15

>  <Topological Polar Surface Area>
43.1

$$$$
Puretitre ID 147
  Puretitre          2D                              

 37 41  0  0  1  0  0  0  0  0999 V2000
    0.9044    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    1.0293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8832    1.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5995   -1.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    0.0051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6354    0.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6493    1.5422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7800    2.0365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    2.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    3.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    1.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2810    1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1565    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    2.5820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2686    3.0777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3981    3.5698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    4.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179    4.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9982    4.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651    5.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    5.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6684    1.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6795    0.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    2.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    2.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    0.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  3  0  0  0
 17 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 21 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 18 33  1  6  0  0  0
 12 34  1  1  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  5 37  1  0  0  0  0
M  END
>  <Puretitre ref>
147

>  <Compound name>
Oleanolic Acid (Caryophyllin)

>  <CAS>
508-02-1

>  <Plate>
2

>  <Well>
C10

>  <Mwt>
456.7

>  <LogP>
7.5

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
57.5

$$$$
Puretitre ID 148
  Puretitre          2D                              

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    1.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    2.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Puretitre ref>
148

>  <Compound name>
Orotic acid (6-Carboxyuracil)

>  <CAS>
65-86-1

>  <Plate>
2

>  <Well>
D10

>  <Mwt>
156.1

>  <LogP>
-1.4

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
95.5

$$$$
Puretitre ID 149
  Puretitre          2D                              

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.8651    4.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    4.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    4.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Puretitre ref>
149

>  <Compound name>
Osthole (Osthol)

>  <CAS>
484-12-8

>  <Plate>
2

>  <Well>
E10

>  <Mwt>
244.3

>  <LogP>
3.8

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
35.5

$$$$
Puretitre ID 150
  Puretitre          2D                              

 70 76  0  0  1  0  0  0  0  0999 V2000
   -0.8675    1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    2.3918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7608    2.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    4.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    1.7276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3444    2.2307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7035    2.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143    0.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1809    0.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    0.2120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4702    0.7206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6965   -1.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0923    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733   -0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6120   -0.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4243    0.7364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8444   -2.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819   -0.0759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249    0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2368    2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5529    0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0040   -0.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -1.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7539   -3.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676   -4.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -5.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -3.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182   -0.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5785   -1.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    2.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856    3.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    3.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    5.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 24  1  0  0  0  0
  2  3  2  3  0  0  0
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 14 59  1  0  0  0  0
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  9 65  1  0  0  0  0
  8 66  1  1  0  0  0
  4 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
M  END
>  <Puretitre ref>
150

>  <Compound name>
Paclitaxel

>  <CAS>
33069-62-4

>  <Plate>
2

>  <Well>
F10

>  <Mwt>
853.9

>  <LogP>
2.5

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
14

>  <Rotatable Bond Count>
14

>  <Topological Polar Surface Area>
221

$$$$
Puretitre ID 151
  Puretitre          2D                              

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.7313   -3.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -1.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -0.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -0.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  9  1  0  0  0  0
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  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Puretitre ref>
151

>  <Compound name>
Paeonol

>  <CAS>
552-41-0

>  <Plate>
2

>  <Well>
G10

>  <Mwt>
166.2

>  <LogP>
2

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
46.5

$$$$
Puretitre ID 152
  Puretitre          2D                              

 26 29  0  0  0  0  0  0  0  0999 V2000
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   -2.6308   -1.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355   -2.5051    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5117   -3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Puretitre ref>
152

>  <Compound name>
Palmatine chloride

>  <CAS>
10605-02-4

>  <Plate>
2

>  <Well>
H10

>  <Mwt>
387.9

>  <LogP>


>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
40.8

$$$$
Puretitre ID 153
  Puretitre          2D                              

 21 23  0  0  1  0  0  0  0  0999 V2000
   -0.0122   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8839   -1.4851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0050   -1.0016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0164    0.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -2.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -1.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8694   -0.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -1.0140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6616   -0.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  1  0  0  0  0
  2  3  2  0  0  0  0
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  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 20  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  6 21  1  1  0  0  0
M  END
>  <Puretitre ref>
153

>  <Compound name>
Parthenolide

>  <CAS>
20554-84-1

>  <Plate>
2

>  <Well>
A11

>  <Mwt>
248.3

>  <LogP>
2.3

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
38.8

$$$$
Puretitre ID 154
  Puretitre          2D                              

 20 20  0  0  1  0  0  0  0  0999 V2000
   -1.7350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    2.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    3.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    3.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    4.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0118    5.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    4.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    4.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    4.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    3.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139    5.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    4.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886    4.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    3.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Puretitre ref>
154

>  <Compound name>
Phenylacetylglutamine

>  <CAS>
28047-15-6

>  <Plate>
2

>  <Well>
B11

>  <Mwt>
264.3

>  <LogP>
0

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
7

>  <Topological Polar Surface Area>
110

$$$$
Puretitre ID 155
  Puretitre          2D                              

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.7350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    2.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    2.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    4.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    5.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    6.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    4.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890    7.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065    3.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
>  <Puretitre ref>
155

>  <Compound name>
Phloretin (Dihydronaringenin)

>  <CAS>
60-82-2

>  <Plate>
2

>  <Well>
C11

>  <Mwt>
247.3

>  <LogP>
2.6

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
98

$$$$
Puretitre ID 156
  Puretitre          2D                              

 36 38  0  0  1  0  0  0  0  0999 V2000
   -3.2367    5.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686    6.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128    5.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809    4.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338    3.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    3.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    4.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    5.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    4.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    4.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    3.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    3.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734    3.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5903    1.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4629   -1.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1236   -1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5912    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2132    2.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    3.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    5.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    7.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 28  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
 14 34  1  0  0  0  0
 12 35  1  0  0  0  0
  3 36  1  0  0  0  0
M  END
>  <Puretitre ref>
156

>  <Compound name>
Phlorizin (Phloridzin)

>  <CAS>
60-81-1

>  <Plate>
2

>  <Well>
D11

>  <Mwt>
472.4

>  <LogP>
1.2

>  <Hydrogen Bond Donor Count>
7

>  <Hydrogen Bond Acceptor Count>
10

>  <Rotatable Bond Count>
7

>  <Topological Polar Surface Area>
177

$$$$
Puretitre ID 157
  Puretitre          2D                              

 35 36  0  0  1  0  0  0  0  0999 V2000
    0.8646    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711   -1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    2.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -1.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1962   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5622    0.3653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0263    0.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0261   -1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924    0.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2585    1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586    2.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3927    2.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 12  1  0  0  0  0
  2  3  2  3  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Puretitre ref>
157

>  <Compound name>
Phylloquinone (vitamine K1)

>  <CAS>
84-80-0

>  <Plate>
2

>  <Well>
E11

>  <Mwt>
450.7

>  <LogP>
10.9

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
14

>  <Topological Polar Surface Area>
34.1

$$$$
Puretitre ID 158
  Puretitre          2D                              

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.7350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    2.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695    2.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695    1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9370    1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020    4.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
M  END
>  <Puretitre ref>
158

>  <Compound name>
Piceatannol

>  <CAS>
10083-24-6

>  <Plate>
2

>  <Well>
F11

>  <Mwt>
244.2

>  <LogP>
2.9

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
80.9

$$$$
Puretitre ID 159
  Puretitre          2D                              

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    4.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    5.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    6.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    6.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    6.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311    7.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617    8.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    7.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880    7.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824    7.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    6.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Puretitre ref>
159

>  <Compound name>
Piperine (1-Piperoylpiperidine)

>  <CAS>
94-62-2

>  <Plate>
2

>  <Well>
G11

>  <Mwt>
285.3

>  <LogP>
3.5

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
38.8

$$$$
Puretitre ID 160
  Puretitre          2D                              

 33 35  0  0  1  0  0  0  0  0999 V2000
    4.2972    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837    4.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404    3.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042    3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    4.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    3.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    4.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    4.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734    3.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    3.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5903    1.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4629   -1.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1236   -1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5912    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2132    2.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    5.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6276    3.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 26  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 29  1  0  0  0  0
 20 30  1  0  0  0  0
 18 31  1  0  0  0  0
 11 32  1  0  0  0  0
  3 33  1  0  0  0  0
M  END
>  <Puretitre ref>
160

>  <Compound name>
Polydatin (Piceid)

>  <CAS>
65914-17-2

>  <Plate>
2

>  <Well>
H11

>  <Mwt>
390.4

>  <LogP>
1.7

>  <Hydrogen Bond Donor Count>
6

>  <Hydrogen Bond Acceptor Count>
8

>  <Rotatable Bond Count>
5

>  <Topological Polar Surface Area>
140

$$$$
Puretitre ID 161
  Puretitre          2D                              

 27 30  0  0  1  0  0  0  0  0999 V2000
    6.8474    3.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629    3.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5227    4.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    3.0279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5742    3.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    1.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6050    0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4743    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.5123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6042    0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    1.0071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4769    2.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7357    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 10  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 15  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 25  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 10 27  1  1  0  0  0
M  END
>  <Puretitre ref>
161

>  <Compound name>
Progesterone

>  <CAS>
57-83-0

>  <Plate>
3

>  <Well>
A2

>  <Mwt>
314.5

>  <LogP>
3.9

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
34.1

$$$$
Puretitre ID 162
  Puretitre          2D                              

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Puretitre ref>
162

>  <Compound name>
Propionate

>  <CAS>
79-09-4

>  <Plate>
3

>  <Well>
B2

>  <Mwt>
74.08

>  <LogP>
0.3

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
37.3

$$$$
Puretitre ID 163
  Puretitre          2D                              

 15 15  0  0  0  0  0  0  0  0999 V2000
   -5.1991    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316    1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995    1.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379    3.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    2.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -0.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <Puretitre ref>
163

>  <Compound name>
Propyl gallate

>  <CAS>
121-79-9

>  <Plate>
3

>  <Well>
C2

>  <Mwt>
212.2

>  <LogP>
1.8

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
87

$$$$
Puretitre ID 164
  Puretitre          2D                              

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.7379    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    2.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    4.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    5.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    4.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057    5.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Puretitre ref>
164

>  <Compound name>
Pterostilbene

>  <CAS>
537-42-8

>  <Plate>
3

>  <Well>
D2

>  <Mwt>
256.3

>  <LogP>
3.8

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
38.7

$$$$
Puretitre ID 165
  Puretitre          2D                              

 35 38  0  0  1  0  0  0  0  0999 V2000
    5.2112   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791   -1.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    2.5138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1168    2.3379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    3.4569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6082    4.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7514    5.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    4.0573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8694    4.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    3.1142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1445    2.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    2.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275    3.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    5.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    4.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    2.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460   -2.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 28  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
 16 34  1  0  0  0  0
  3 35  1  0  0  0  0
M  END
>  <Puretitre ref>
165

>  <Compound name>
Puerarin (Kakonein)

>  <CAS>
3681-99-0

>  <Plate>
3

>  <Well>
E2

>  <Mwt>
416.4

>  <LogP>
0

>  <Hydrogen Bond Donor Count>
6

>  <Hydrogen Bond Acceptor Count>
9

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
157

$$$$
Puretitre ID 166
  Puretitre          2D                              

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.7350    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -1.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -0.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
>  <Puretitre ref>
166

>  <Compound name>
Pyridoxamine Dihydrochloride Monohydrate

>  <CAS>
58052-48-5

>  <Plate>
3

>  <Well>
F2

>  <Mwt>
241.1

>  <LogP>


>  <Hydrogen Bond Donor Count>
6

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
80.4

$$$$
Puretitre ID 167
  Puretitre          2D                              

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.2125    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    2.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    2.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -0.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283    3.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9573    2.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
  8 20  1  0  0  0  0
  4 21  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
>  <Puretitre ref>
167

>  <Compound name>
Quercetin (Sophoretin)

>  <CAS>
117-39-5

>  <Plate>
3

>  <Well>
G2

>  <Mwt>
302.2

>  <LogP>
1.5

>  <Hydrogen Bond Donor Count>
5

>  <Hydrogen Bond Acceptor Count>
7

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
127

$$$$
Puretitre ID 168
  Puretitre          2D                              

 50 55  0  0  1  0  0  0  0  0999 V2000
   -2.3645    1.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    0.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    1.0118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5983    2.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9846    0.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480    0.0050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7515   -0.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229   -0.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    0.0101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617    1.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.0248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4846    2.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6143    0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722    1.5167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2274    2.2811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2876    4.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    2.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    3.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    2.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9636    3.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852    4.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    4.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    5.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    6.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -0.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698   -0.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221   -2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9965   -3.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <Puretitre ref>
168

>  <Compound name>
Reserpine

>  <CAS>
50-55-5

>  <Plate>
3

>  <Well>
H2

>  <Mwt>
608.3

>  <LogP>
4

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
10

>  <Rotatable Bond Count>
10

>  <Topological Polar Surface Area>
118

$$$$
Puretitre ID 169
  Puretitre          2D                              

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.7350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    2.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
  3 17  1  0  0  0  0
M  END
>  <Puretitre ref>
169

>  <Compound name>
Resveratrol

>  <CAS>
501-36-0

>  <Plate>
3

>  <Well>
A3

>  <Mwt>
228.2

>  <LogP>
3.1

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
60.7

$$$$
Puretitre ID 170
  Puretitre          2D                              

 15 14  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    4.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Puretitre ref>
170

>  <Compound name>
Rhamnose Monohydrate

>  <CAS>
10030-85-0

>  <Plate>
3

>  <Well>
B3

>  <Mwt>
182.2

>  <LogP>


>  <Hydrogen Bond Donor Count>
5

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
99

$$$$
Puretitre ID 171
  Puretitre          2D                              

 67 71  0  0  1  0  0  0  0  0999 V2000
    1.1323    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5284   -0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4258   -1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -2.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716   -1.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -3.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -3.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2310    0.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7542   -1.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2031   -6.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669   -6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -6.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -5.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903   -4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -6.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925   -2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2 41  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
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 39 44  1  0  0  0  0
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 33 47  1  0  0  0  0
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 31 51  1  0  0  0  0
 29 52  1  0  0  0  0
 52 53  1  0  0  0  0
 24 54  1  6  0  0  0
 19 55  1  0  0  0  0
 18 56  1  0  0  0  0
 13 57  1  0  0  0  0
 12 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 65  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 63 66  1  0  0  0  0
  7 67  1  0  0  0  0
M  END
>  <Puretitre ref>
171

>  <Compound name>
Rifampicin

>  <CAS>
13292-46-1

>  <Plate>
3

>  <Well>
C3

>  <Mwt>
822.9

>  <LogP>
4.9

>  <Hydrogen Bond Donor Count>
6

>  <Hydrogen Bond Acceptor Count>
15

>  <Rotatable Bond Count>
5

>  <Topological Polar Surface Area>
220

$$$$
Puretitre ID 172
  Puretitre          2D                              

 27 30  0  0  1  0  0  0  0  0999 V2000
   -7.8476   -2.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809   -3.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1156   -2.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2449   -2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785   -2.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -1.4988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6277   -0.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8740    0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8877   -1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -2.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710   -3.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355   -2.5051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117   -3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    0.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    1.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    2.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2449   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1156   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2438   -3.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773   -4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 19  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 18  1  0  0  0  0
  8 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Puretitre ref>
172

>  <Compound name>
Rotundine

>  <CAS>
483-14-7

>  <Plate>
3

>  <Well>
D3

>  <Mwt>
355.4

>  <LogP>
3.2

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
40.2

$$$$
Puretitre ID 173
  Puretitre          2D                              

 53 57  0  0  1  0  0  0  0  0999 V2000
    6.2222   -9.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -9.0234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2336  -10.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -9.1973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7303  -10.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -8.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0924   -7.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -7.4884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9477   -5.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -7.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8026   -6.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   -8.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -6.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0933   -1.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3408   -0.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3446    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440    3.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935   -1.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324   -3.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265   -4.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -7.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   -9.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886  -10.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2 12  1  0  0  0  0
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  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
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 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 25  1  0  0  0  0
 15 17  1  0  0  0  0
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 21 22  1  1  0  0  0
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 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 36  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 35  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 38  1  0  0  0  0
 32 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 45  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 43 46  1  0  0  0  0
 42 47  1  0  0  0  0
 21 48  1  0  0  0  0
 19 49  1  0  0  0  0
 17 50  1  0  0  0  0
  8 51  1  0  0  0  0
  6 52  1  0  0  0  0
  4 53  1  0  0  0  0
M  END
>  <Puretitre ref>
173

>  <Compound name>
Rutin (Rutoside)

>  <CAS>
153-18-4

>  <Plate>
3

>  <Well>
E3

>  <Mwt>
610.5

>  <LogP>
-1.3

>  <Hydrogen Bond Donor Count>
10

>  <Hydrogen Bond Acceptor Count>
16

>  <Rotatable Bond Count>
6

>  <Topological Polar Surface Area>
266

$$$$
Puretitre ID 174
  Puretitre          2D                              

 25 26  0  0  1  0  0  0  0  0999 V2000
    0.7093    4.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    3.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    3.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734    3.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    4.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    4.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    4.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    5.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5903    1.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4629   -1.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1236   -1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5912    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2132    2.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 20  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 14 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <Puretitre ref>
174

>  <Compound name>
Salicin (Salicoside, Salicine)

>  <CAS>
138-52-3

>  <Plate>
3

>  <Well>
F3

>  <Mwt>
286.3

>  <LogP>
-1.2

>  <Hydrogen Bond Donor Count>
5

>  <Hydrogen Bond Acceptor Count>
7

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
120

$$$$
Puretitre ID 175
  Puretitre          2D                              

 24 25  0  0  1  0  0  0  0  0999 V2000
    0.8687    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.0057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8679    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6025    0.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    1.0079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6012    1.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9555    2.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    2.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    3.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    4.5609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2552    5.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892    3.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    4.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    5.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4584    0.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -1.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 11 21  1  1  0  0  0
 11 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Puretitre ref>
175

>  <Compound name>
Sclareol

>  <CAS>
515-03-7

>  <Plate>
3

>  <Well>
G3

>  <Mwt>
308.5

>  <LogP>
4.9

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
40.5

$$$$
Puretitre ID 176
  Puretitre          2D                              

 20 22  0  0  1  0  0  0  0  0999 V2000
    0.8687    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8679    1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6025    0.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    1.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6012    1.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7913    2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    2.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    2.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    3.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240    1.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859    0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -1.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  1  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
M  END
>  <Puretitre ref>
176

>  <Compound name>
Sclareolide (Norambreinolide)

>  <CAS>
564-20-5

>  <Plate>
3

>  <Well>
H3

>  <Mwt>
250.4

>  <LogP>
4.3

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
26.3

$$$$
Puretitre ID 177
  Puretitre          2D                              

 15 15  0  0  1  0  0  0  0  0999 V2000
   -1.7350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.4975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2561   -1.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7237    0.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9845    0.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    2.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    1.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -0.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -1.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Puretitre ref>
177

>  <Compound name>
Shikimic acid (Shikimate)

>  <CAS>
138-59-0

>  <Plate>
3

>  <Well>
A4

>  <Mwt>
174.1

>  <LogP>
-1.7

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
98

$$$$
Puretitre ID 178
  Puretitre          2D                              

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.3287    1.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711   -1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    2.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    2.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    2.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 16  1  0  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 11 19  1  0  0  0  0
  5 20  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Puretitre ref>
178

>  <Compound name>
Shikonin

>  <CAS>
54952-43-1

>  <Plate>
3

>  <Well>
B4

>  <Mwt>
288.3

>  <LogP>
3

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
94.8

$$$$
Puretitre ID 179
  Puretitre          2D                              

 39 43  0  0  1  0  0  0  0  0999 V2000
    6.7725    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    2.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    2.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    0.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1971   -0.3006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -1.0035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4595   -0.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -1.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    0.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4601   -1.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    0.6681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8565   -0.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    1.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    3.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    2.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    1.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    4.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942    3.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    0.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -2.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    3.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 16  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 33  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 32  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 28 35  1  0  0  0  0
 23 36  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
  4 39  1  0  0  0  0
M  END
>  <Puretitre ref>
179

>  <Compound name>
Silibinin (Silybin)

>  <CAS>
22888-70-6

>  <Plate>
3

>  <Well>
C4

>  <Mwt>
482.4

>  <LogP>
2.4

>  <Hydrogen Bond Donor Count>
5

>  <Hydrogen Bond Acceptor Count>
10

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
155

$$$$
Puretitre ID 180
  Puretitre          2D                              

 26 29  0  0  1  0  0  0  0  0999 V2000
    3.5607   -3.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -3.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -4.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -4.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -3.0217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9106   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106   -4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -5.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -5.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -3.5335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0441   -4.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -3.0420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8352   -2.5321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -2.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -2.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648   -0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -1.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -6.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -6.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5 11  1  1  0  0  0
  5 17  1  6  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Puretitre ref>
180

>  <Compound name>
Sinomenine (Cucoline)

>  <CAS>
115-53-7

>  <Plate>
3

>  <Well>
D4

>  <Mwt>
365.2

>  <LogP>
2.2

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
59

$$$$
Puretitre ID 181
  Puretitre          2D                              

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   -6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000  -11.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5000  -11.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0000  -13.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0000  -13.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5000  -14.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5000  -14.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0000  -15.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5000  -11.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   -9.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5000   -6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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 23 24  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 38  1  0  0  0  0
 30 39  1  0  0  0  0
 26 40  1  0  0  0  0
 22 41  1  0  0  0  0
 18 42  1  0  0  0  0
 14 43  1  0  0  0  0
 10 44  1  0  0  0  0
  6 45  1  0  0  0  0
  2 46  1  0  0  0  0
M  END
>  <Puretitre ref>
181

>  <Compound name>
Solanesol

>  <CAS>
13190-97-1

>  <Plate>
3

>  <Well>
E4

>  <Mwt>
631.1

>  <LogP>
15.9

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
1

>  <Rotatable Bond Count>
25

>  <Topological Polar Surface Area>
20.2

$$$$
Puretitre ID 182
  Puretitre          2D                              

 16 15  0  0  1  0  0  0  0  0999 V2000
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    1.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
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  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Puretitre ref>
182

>  <Compound name>
Sorbitol (Glucitol)

>  <CAS>
50-70-4

>  <Plate>
3

>  <Well>
F4

>  <Mwt>
182.2

>  <LogP>
-3.1

>  <Hydrogen Bond Donor Count>
6

>  <Hydrogen Bond Acceptor Count>
6

>  <Rotatable Bond Count>
5

>  <Topological Polar Surface Area>
121

$$$$
Puretitre ID 183
  Puretitre          2D                              

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Puretitre ref>
183

>  <Compound name>
Spermine

>  <CAS>
71-44-3

>  <Plate>
3

>  <Well>
G4

>  <Mwt>
202.3

>  <LogP>
-1.1

>  <Hydrogen Bond Donor Count>
4

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
11

>  <Topological Polar Surface Area>
76.1

$$$$
Puretitre ID 184
  Puretitre          2D                              

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.7291    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -0.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    3.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Puretitre ref>
184

>  <Compound name>
Synephrine (Oxedrine)

>  <CAS>
94-07-5

>  <Plate>
3

>  <Well>
H4

>  <Mwt>
167.2

>  <LogP>
-0.6

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
52.5

$$$$
Puretitre ID 185
  Puretitre          2D                              

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.7335   -3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -2.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    0.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    1.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Puretitre ref>
185

>  <Compound name>
Syringic acid

>  <CAS>
530-57-4

>  <Plate>
3

>  <Well>
A5

>  <Mwt>
198.2

>  <LogP>
1

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
3

>  <Topological Polar Surface Area>
76

$$$$
Puretitre ID 186
  Puretitre          2D                              

 25 26  0  0  1  0  0  0  0  0999 V2000
    0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    1.5026    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    2.4962    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    1.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660   -0.5140    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4975    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    1.0001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2295    0.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    0.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -0.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
  4 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Puretitre ref>
186

>  <Compound name>
T4 (L-Thyroxine Sodium Salt Pentahydrate)

>  <CAS>
55-03-8

>  <Plate>
3

>  <Well>
B5

>  <Mwt>
798.8

>  <LogP>


>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
5

>  <Topological Polar Surface Area>
95.6

$$$$
Puretitre ID 187
  Puretitre          2D                              

 22 25  0  0  0  0  0  0  0  0999 V2000
    5.2185    4.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    3.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    1.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7301    3.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4748    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7358    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Puretitre ref>
187

>  <Compound name>
Tanshinone IIA (Tanshinone B)

>  <CAS>
568-72-9

>  <Plate>
3

>  <Well>
C5

>  <Mwt>
294.3

>  <LogP>
4.3

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
47.3

$$$$
Puretitre ID 188
  Puretitre          2D                              

 35 38  0  0  1  0  0  0  0  0999 V2000
    1.9555    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    0.5067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7358    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8679   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    0.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6074   -0.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154    0.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.9531   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2177    1.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8801    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2428    1.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  3  0  0  0
 10 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
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 13 14  1  0  0  0  0
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 14 22  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  6  0  0  0
 21 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  0  0  0  0
  7 34  1  0  0  0  0
  2 35  1  0  0  0  0
M  END
>  <Puretitre ref>
188

>  <Compound name>
Tetracycline hydrochloride

>  <CAS>
64-75-5

>  <Plate>
3

>  <Well>
D5

>  <Mwt>
480.9

>  <LogP>


>  <Hydrogen Bond Donor Count>
7

>  <Hydrogen Bond Acceptor Count>
9

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
182

$$$$
Puretitre ID 189
  Puretitre          2D                              

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.0006   -3.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -0.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -2.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -1.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Puretitre ref>
189

>  <Compound name>
Theophylline

>  <CAS>
58-55-9

>  <Plate>
3

>  <Well>
E5

>  <Mwt>
180.2

>  <LogP>
0

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
69.3

$$$$
Puretitre ID 190
  Puretitre          2D                              

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6025    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Puretitre ref>
190

>  <Compound name>
Thymol

>  <CAS>
89-83-8

>  <Plate>
3

>  <Well>
F5

>  <Mwt>
150.2

>  <LogP>
3.3

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
1

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
20.2

$$$$
Puretitre ID 191
  Puretitre          2D                              

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -1.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Puretitre ref>
191

>  <Compound name>
Trigonelline Hydrochloride

>  <CAS>
6138-41-6

>  <Plate>
3

>  <Well>
G5

>  <Mwt>
173.6

>  <LogP>


>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
41.2

$$$$
Puretitre ID 192
  Puretitre          2D                              

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Puretitre ref>
192

>  <Compound name>
Trimethylamine N Oxide (TMAO)

>  <CAS>
1184-78-7

>  <Plate>
3

>  <Well>
H5

>  <Mwt>
75.11

>  <LogP>
-0.3

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
1

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
18.1

$$$$
Puretitre ID 193
  Puretitre          2D                              

 62 66  0  0  1  0  0  0  0  0999 V2000
    6.2222   -9.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -9.0234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2336  -10.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -9.1973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7303  -10.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -8.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0924   -7.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -7.4884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9477   -5.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -7.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8026   -6.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5950   -6.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6362   -3.9648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7718   -4.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262   -3.7909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3500   -4.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662   -2.8504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0933   -1.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -2.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9857   -1.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -2.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    0.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440    3.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    4.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069    4.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8048    5.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8116    1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6794    1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437    1.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935   -1.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324   -3.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265   -4.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -7.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   -9.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886  -10.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2 12  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 25  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 36  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 35  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 38  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 28 43  1  0  0  0  0
 43 48  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 45 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 21 57  1  0  0  0  0
 19 58  1  0  0  0  0
 17 59  1  0  0  0  0
  8 60  1  0  0  0  0
  6 61  1  0  0  0  0
  4 62  1  0  0  0  0
M  END
>  <Puretitre ref>
193

>  <Compound name>
Troxerutin

>  <CAS>
7085-55-4

>  <Plate>
3

>  <Well>
A6

>  <Mwt>
742.7

>  <LogP>
-2.4

>  <Hydrogen Bond Donor Count>
10

>  <Hydrogen Bond Acceptor Count>
19

>  <Rotatable Bond Count>
15

>  <Topological Polar Surface Area>
293

$$$$
Puretitre ID 194
  Puretitre          2D                              

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
>  <Puretitre ref>
194

>  <Compound name>
Umbelliferone

>  <CAS>
93-35-6

>  <Plate>
3

>  <Well>
B6

>  <Mwt>
162.1

>  <LogP>
1.6

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
46.5

$$$$
Puretitre ID 195
  Puretitre          2D                              

 36 39  0  0  1  0  0  0  0  0999 V2000
    5.5813    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    4.3663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1109    3.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904    5.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    6.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    6.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    7.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    3.0279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5742    3.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    1.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6050    0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4743    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.5123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6042    0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    1.0071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4769    2.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.0023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1986    0.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7359   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8679    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3402   -0.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    0.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155   -0.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 20  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 27  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 32  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 27 34  1  1  0  0  0
 22 35  1  0  0  0  0
 15 36  1  1  0  0  0
M  END
>  <Puretitre ref>
195

>  <Compound name>
Ursodeoxycholic acid

>  <CAS>
128-13-2

>  <Plate>
3

>  <Well>
C6

>  <Mwt>
392.6

>  <LogP>
4.9

>  <Hydrogen Bond Donor Count>
3

>  <Hydrogen Bond Acceptor Count>
4

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
77.8

$$$$
Puretitre ID 196
  Puretitre          2D                              

 39 43  0  0  1  0  0  0  0  0999 V2000
   -0.9834    0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    1.0247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5983    2.6687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    0.0051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6562   -0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6493    1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    2.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    3.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    2.5674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2673    2.0719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    1.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2810    1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1565    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    2.5820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1346    3.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    3.0777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2574    4.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179    4.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9982    4.0965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7246    3.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9904    3.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294    5.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    3.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    1.0293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9044    0.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832    1.5360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2384    2.3003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -1.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -2.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -2.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2 33  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 31  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 20  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 25  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 20 29  1  6  0  0  0
 15 30  1  6  0  0  0
 10 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
  9 36  1  1  0  0  0
  6 37  1  6  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Puretitre ref>
196

>  <Compound name>
Ursolic acid (Malol)

>  <CAS>
77-52-1

>  <Plate>
3

>  <Well>
D6

>  <Mwt>
456.7

>  <LogP>
7.3

>  <Hydrogen Bond Donor Count>
2

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
1

>  <Topological Polar Surface Area>
57.5

$$$$
Puretitre ID 197
  Puretitre          2D                              

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.7379    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    2.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    3.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -0.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Puretitre ref>
197

>  <Compound name>
Vanillin

>  <CAS>
121-33-5

>  <Plate>
3

>  <Well>
E6

>  <Mwt>
152.1

>  <LogP>
1.2

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
2

>  <Topological Polar Surface Area>
46.5

$$$$
Puretitre ID 198
  Puretitre          2D                              

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.1991   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    1.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Puretitre ref>
198

>  <Compound name>
Vanillylacetone (Zingerone)

>  <CAS>
122-48-5

>  <Plate>
3

>  <Well>
F6

>  <Mwt>
194.2

>  <LogP>
0.8

>  <Hydrogen Bond Donor Count>
1

>  <Hydrogen Bond Acceptor Count>
3

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
46.5

$$$$
Puretitre ID 199
  Puretitre          2D                              

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    1.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -1.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Puretitre ref>
199

>  <Compound name>
Xanthone (Genicide)

>  <CAS>
90-47-1

>  <Plate>
3

>  <Well>
G6

>  <Mwt>
196.2

>  <LogP>
3.4

>  <Hydrogen Bond Donor Count>
0

>  <Hydrogen Bond Acceptor Count>
2

>  <Rotatable Bond Count>
0

>  <Topological Polar Surface Area>
26.3

$$$$
Puretitre ID 200
  Puretitre          2D                              

 12 11  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6340    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Puretitre ref>
200

>  <Compound name>
Xylitol

>  <CAS>
87-99-0

>  <Plate>
3

>  <Well>
H6

>  <Mwt>
152.1

>  <LogP>
-2.5

>  <Hydrogen Bond Donor Count>
5

>  <Hydrogen Bond Acceptor Count>
5

>  <Rotatable Bond Count>
4

>  <Topological Polar Surface Area>
101

$$$$
