Chemical Structure Search

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Patchoulen-beta
  Mrv2104 06072104192D          
  Mrv0541 01151312302D          
 14 16  0  0  0  0            999 V2000
   -0.6409    2.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111    1.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711    0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    2.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401    1.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802    0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  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 — 21 of approximately 21 results

PHUB000142 Score: 1.0	Patchoulen-beta precursor	C₁₄H₂₂ Mono mass: 190.172150708
PHUB000123 Score: 0.844	Guaiene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000114 Score: 0.83	Cubebene-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000094 Score: 0.822	Thujene-alpha precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000030 Score: 0.8	Carene precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000113 Score: 0.8	Copaene-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000152 Score: 0.8	Valencene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000153 Score: 0.8	Ylangene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000079 Score: 0.795	Pinene-alpha precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000101 Score: 0.776	African-2(6)-ene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000126 Score: 0.771	Gurjunene-gamma precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000129 Score: 0.771	Himachalen-gamma precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000105 Score: 0.766	Cadinene-beta precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000107 Score: 0.766	Cadinene-gamma precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000138 Score: 0.766	Muurolene-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000139 Score: 0.766	Muurolene-gamma precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000124 Score: 0.74	Gurjunene-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000051 Score: 0.739	Limonene precursor metabolite	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000103 Score: 0.739	Bisabolen-beta precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000128 Score: 0.735	Himachalen-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000147 Score: 0.7	Sesquiphellandrene precursor	C₁₅H₂₄ Mono mass: 204.187800773