Compound 84
  CheckMol                        TMF02:r0:m0
MF=C28H28O3 MW=412.53
 31 36  0 11  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -1.4539   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -1.9239   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665   -2.4232   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.5875   -3.8772   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2911   -1.9239   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.7330   -4.8465   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.4366   -2.8932   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.1575   -4.3471   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.4539   -6.3004   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.3031   -5.3164   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.5995   -7.2697   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.0240   -6.7704   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.1696   -7.7397   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5941   -7.2403   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.8905   -9.1936   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.7397   -8.2096   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.0361  -10.1629   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.4606   -9.6636   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.1495   -7.7250   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6062  -10.6329   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0307   -8.8264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1349   -6.0948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2657   -8.1215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0307  -10.1335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5140   -8.3859   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6622   -5.5661   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0427   -7.5928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3819   -6.5060   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8945   -8.7383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9693   -6.0361   -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  0  0  0
  2  4  1  0  0  0  0
  4  5 02  0  1  0  0
  4  6 01  0  1  0  0
  5  7 01  0  1  0  0
  6  8 02  0  1  0  0
  7  9 01  0  2  0  0
  7 10 02  0  1  0  0
  9 11 02  0  1  0  0
 10 12 01  0  1  0  0
 11 13 01  0  1  0  0
 13 14  1  0  0  0  0
 14 15 02  0  1  0  0
 14 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
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  4  0  0
 20 23  1  0  4  0  0
 20 24  1  0  4  0  0
 21 25  1  0  0  0  0
 22 26  1  0  4  0  0
 23 27  1  0  4  0  0
 24 28  1  0  4  0  0
 26 29  1  0  4  0  0
 26 30  1  0  4  0  0
 27 31  1  0  4  0  0
  8  9 01  0  1  0  0
 12 13 02  0  1  0  0
 18 19 01  0  1  0  0
 27 29  1  0  4  0  0
 28 30  1  0  4  0  0
 28 31  1  0  4  0  0
M  END

2D Structure

Adapalene

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Chemical Name - Adapalene
Mol Weight - 412.527
Smiles - COc(cc1)c(C2(CC(C3)C4)CC4CC3C2)cc1-c1ccc(cc(cc2)C(O)=O)c2c1

Property Name	Property Value
Mol Name	Adapalene
Molweight	412.527
Monoisotopic Mass	412.203845
Clogp	6.0586
Clogs	-8.047
H Acceptors	3
H Donors	1
Total Surface Area	303.95
Relative Psa	0.1189
Polar Surface Area	46.53
Druglikeness	-0.92
Mutagenic	high
Tumorigenic	low
Reproductive Effective	high
Irritant	none
Shape Index	0.48387
Molecular Flexibility	0.33235
Molecular Complexity	0.85194
Fragments	1
Non H Atoms	31
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	4
Rings Closures	6
Small Rings	7
Aromatic Rings	3
Aromatic Atoms	16
Sp3 Atoms	13
Symmetric Atoms	6
Acidic Oxygens	1
Smiles	COc(cc1)c(C2(CC(C3)C4)CC4CC3C2)cc1-c1ccc(cc(cc2)C(O)=O)c2c1
InChIKey
InChI	C28H28O3

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1 — Adapalene | 2 — Adapalene