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Compound 136
  CheckMol                        TMF02:r0:m0
MF=C29H35NO2 MW=429.60
 32 36  0 11  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -2.2368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -2.2368   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -3.7280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -3.7280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -4.4617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -4.4735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -5.9529   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445   -5.9647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728   -6.6866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -6.6985   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -5.9292   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3847   -8.1778   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -8.1897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -4.4144   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.0002   -6.6630   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0947   -8.9234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -9.1838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -3.6569   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.3138   -5.9055   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.2012  -10.3791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -9.7992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924  -10.5448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256   -4.4025   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.7338  -11.7756   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166  -11.4797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6393   -3.6451   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344  -12.5804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6511   -2.1303   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9530   -4.3789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522  -13.6810   -0.0000 C   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  2  0  1  0  0
  4  6  1  0  1  0  0
  5  7  1  0  2  0  0
  5  8  1  0  1  0  0
  7  9  2  0  1  0  0
  8 10  1  0  1  0  0
  9 11  1  0  1  0  0
  9 12  1  0  2  0  0
 11 13  1  6  0  0  0
 11 14  1  0  1  0  0
 12 15  1  0  1  0  0
 13 16 02  0  1  0  0
 13 17 01  0  1  0  0
 14 18  1  0  1  0  0
 15 19  1  6  1  0  0
 16 20 01  0  1  0  0
 17 21 02  0  1  0  0
 18 22  1  0  1  0  0
 18 23  1  6  0  0  0
 19 24  1  0  1  0  0
 20 25 02  0  1  0  0
 22 26  1  6  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  3  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
  6  7  1  0  1  0  0
 12 10  1  1  1  0  0
 15 18  1  0  2  0  0
 21 25 01  0  1  0  0
 22 24  1  0  1  0  0
M  END

Mifepristone

₹ 0.00 0.00

Chemical Name - Mifepristone
Mol Weight - 429.602
Smiles - C[C@](C[C@@H]1c(cc2)ccc2N(C)C)([C@@H](CC2)[C@H](CC3)C1=C(CC1)C3=CC1=O)[C@@]2(C#CC)O

Property Name	Property Value
Mol Name	Mifepristone
Molweight	429.602
Monoisotopic Mass	429.266779
Clogp	5.7109
Clogs	-7.148
H Acceptors	3
H Donors	1
Total Surface Area	334.77
Relative Psa	0.088688
Polar Surface Area	40.54
Druglikeness	-0.0082281
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.40625
Molecular Flexibility	0.23233
Molecular Complexity	0.98654
Fragments	1
Non H Atoms	32
Non Ch Atoms	3
Electronegative Atoms	3
Stereo Centers	5
Rotatable Bonds	2
Rings Closures	5
Small Rings	5
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	17
Symmetric Atoms	3
Amines	1
Aromatic Amines	1
Smiles	C[C@](C[C@@H]1c(cc2)ccc2N(C)C)([C@@H](CC2)[C@H](CC3)C1=C(CC1)C3=CC1=O)[C@@]2(C#CC)O
InChIKey	InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25-,26-,28+,29+/m1/s1
InChI	VKHAHZOOUSRJNA-MKFFEXNQSA-N

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Mifepristone