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Compound 51
  CheckMol                        TMF02:r0:m0
MF=C18H22O2 MW=270.37
 20 23  0 10  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.4458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    0.4458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -1.8534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710   -0.4223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153    1.9355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    1.1965   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -1.8417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435    0.1994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    2.5572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077    1.6892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634   -0.6686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7802    2.3109   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8359   -0.0469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001    1.4428   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.9444    3.8006   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.3726    2.0645   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.3168    4.4223   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.5368    3.5543   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.9092    4.1760   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  3  5  1  0  2  0  0
  3  6  1  0  1  0  0
  3  7  1  1  0  0  0
  4  8  1  0  1  0  0
  5  9  1  0  1  0  0
  6 10  1  0  1  0  0
  9 11  1  0  2  0  0
  9 12  1  6  1  0  0
 11 13  1  0  1  0  0
 12 14  1  0  1  0  0
 13 15 02  0  2  0  0
 13 16 01  0  1  0  0
 15 17 01  0  1  0  0
 16 18 02  0  1  0  0
 17 19 02  0  1  0  0
 19 20  1  0  0  0  0
  5  8  1  1  1  0  0
 11 10  1  1  1  0  0
 14 15  1  0  1  0  0
 18 19 01  0  1  0  0
M  END

Estrone

₹ 0.00 0.00

Chemical Name - Estrone
Mol Weight - 270.371
Smiles - C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1c(cc1)c3cc1O)C2=O

Property Name	Property Value
Mol Name	Estrone
Molweight	270.371
Monoisotopic Mass	270.16198
Clogp	4.0203
Clogs	-4.071
H Acceptors	2
H Donors	1
Total Surface Area	199.59
Relative Psa	0.13097
Polar Surface Area	37.3
Druglikeness	-0.41823
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.55
Molecular Flexibility	0.13676
Molecular Complexity	0.88286
Fragments	1
Non H Atoms	20
Non Ch Atoms	2
Electronegative Atoms	2
Stereo Centers	4
Rings Closures	4
Small Rings	4
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	12
Smiles	C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1c(cc1)c3cc1O)C2=O
InChIKey	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15+,16+,18-/m0/s1
InChI	DNXHEGUUPJUMQT-LHHMISFZSA-N

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Estrone