Chemical Structure Search

Search by chemical structure

Mrv2104 10212319582D

19 22  0  0  0  0            999 V2000
   -4.0966    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    0.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    2.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914    2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052    1.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515    1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    1.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  9  2  0  0  0  0
  6  5  1  0  0  0  0
  5  7  2  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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 14  1  0  0  0  0
 18  1  1  0  0  0  0
 19  3  1  0  0  0  0
M  END

Search Options

Similarity

Substructure

Exact

Similarity threshold

Minimum Weight

Maximum Weight

Maximum Results

Filter Entry Types (default all):
PrecursorsMetabolites

Load example MarvinJS Tutorials

(+)-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 — 4 of approximately 4 results

PHUB001902 Score: 1.0	3,3′-Diindolylmethane 1968-05-4 metabolite	C₁₇H₁₄N₂ Mono mass: 246.115698459
PHUB003042 Score: 0.794	Indole-3-acetonitrile metabolite	C₁₀H₈N₂ Mono mass: 156.068748266
PHUB000787 Score: 0.786	Tryptamine precursor	C₁₀H₁₂N₂ Mono mass: 160.100048394
PHUB000783 Score: 0.75	Skatole precursor	C₉H₉N Mono mass: 131.073499294