Chemical Structure Search

Search by chemical structure

Mrv2104 06072104302D

21 24  0  0  1  0            999 V2000
    6.3404   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   -1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    0.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5031   -1.7928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9114   -0.3844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9197   -1.2094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9114   -1.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -0.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    0.9612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -2.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259   -0.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -0.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  6  0  0  0
 14 20  1  1  0  0  0
 15 21  1  6  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 — 2 of approximately 2 results

PHUB001469 Score: 1.0		Sparteine 90-39-1 precursor	C₁₅H₂₆N₂ Mono mass: 234.209598845
PHUB001465 Score: 0.711		lupanine 550-90-3 precursor	C₁₅H₂₄N₂O Mono mass: 248.188863401