Chemical Structure Search

Mrv1909 02072021112D

27 30  0  0  0  0            999 V2000
    2.9986   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    1.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -0.3687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4995    0.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    0.0437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7850   -0.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    0.8687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2139    1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    0.0437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2139   -0.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -0.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -1.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -0.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -1.2120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -1.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20  1  1  0  0  0  0
 14 16  1  0  0  0  0
 14  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
  5  1  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 27  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8 10  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  1  0  0  0
 16 17  1  6  0  0  0
 18 19  1  1  0  0  0
 20 21  1  6  0  0  0
 25 22  2  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
M  END

DB04574 Score: 1.0	Estrone sulfate 481-97-0 approved	C₁₈H₂₂O₅S Mono mass: 350.118794504
DB00655 Score: 0.756	Estrone 53-16-7 approved	C₁₈H₂₂O₂ Mono mass: 270.161979948
DB06597 Score: 0.747	Estradiol sulfamate 172377-52-5 investigational	C₁₈H₂₅NO₄S Mono mass: 351.150429463
DB07596 Score: 0.705	(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate experimental	C₂₁H₂₈N₂O₄S Mono mass: 404.176978084

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