NMPC 069-(Z)-4-coumaric acid 4-O-β-D-apiofuranosyl-(1’’→2’)-O-β-D-glucopyranoside (9840292)
APtclcactv01312403483D 0   0.00000     0.00000
 
 41 42  0  0  0  0  0  0  0  0999 V2000
    2.3694    0.9427   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    1.2722   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    0.9907   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    0.3754    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    0.0417    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    0.3225    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -0.0320    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    0.2401   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.1019   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092   -0.6403    0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767    0.1699   -0.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207    1.3181   -0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    0.9086    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370    1.3623    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    0.7457   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948   -0.7722   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   -1.0643   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -0.5118    0.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -2.5778   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -2.8511   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894   -1.3278    0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983    1.0357   -0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113    0.9280    1.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    1.1581   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.7506   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    0.1592    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -0.4359    2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663   -0.5100    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082    0.7181   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125   -0.1393   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    1.3618    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733    2.4494    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    1.1569   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0871   -1.2131   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107   -0.6199   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -3.0134    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -3.0119   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995   -3.8132   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103   -1.1147    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4832    1.9988   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    1.3321    2.3787 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  3  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
 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
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 14 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <UNIQUE_SMILES>
OCC1OC(OC2=CC=C(C=CC(O)=O)C=C2)C(O)C(O)C1O

> <USER_SUPPLIED_SMILES>
C1=CC(=CC=C1C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O

$$$$
