Chemical Structure Search

Search by chemical structure

Mrv2104 06072104262D

25 27  0  0  1  0            999 V2000
    6.2418    1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    3.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    1.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    3.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    3.2138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8911    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    4.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    1.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    3.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3512    3.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    2.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    3.6263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 16 11  1  0  0  0  0
 11 19  1  0  0  0  0
 16 12  1  0  0  0  0
 13 22  1  0  0  0  0
 13 18  1  0  0  0  0
 14 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 15 21  1  0  0  0  0
 16 25  1  6  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  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 — 2 of approximately 2 results

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