Chemical Structure Search

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Scopolamine
  Mrv2104 06072104262D

23 26  0  0  1  0            999 V2000
   -0.3701    0.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674   -0.1581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3701   -0.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    0.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674   -1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    0.5563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8674    0.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    1.9357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747    0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487    2.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    0.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3  5  1  6  0  0  0
  2  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  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
  3 14  1  1  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 15  1  0  0  0  0
 21 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END

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(+)-Catechin
  Mrv1572001071604202D

21 23  0  0  1  0            999 V2000
    2.0414   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -2.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6125   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
  8  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END

Results 1 — 2 of approximately 2 results

PHUB000835 Score: 1.0		Scopolamine precursor	C₁₇H₂₁NO₄ Mono mass: 303.14705816
PHUB000831 Score: 0.852		Hyoscyamine precursor	C₁₇H₂₃NO₃ Mono mass: 289.167793605