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Compound 93
  CheckMol                        TMF02:r0:m0
MF=C28H27NO4S MW=473.59
 34 38  0  6  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0 00  0  0  0  0  0  0  0  0  0  0
    0.4477    1.4374   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.5081    0.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.8615    1.9087   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.7776    2.3328   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.9793    1.4492   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.5213   -1.0839   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.9572    0.9190   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.1561    3.3814   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.7894    3.8409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    1.7673   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9940   -0.7658   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.3710    1.3903   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.5699    3.8526   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.4948    4.5949   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972    4.5949   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.4653    0.6716   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.0073   -1.8615   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656    2.8630   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.1089    6.1030   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.4049    3.8644   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.0794    3.3342   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    6.8570   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.7127    4.6185   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.7245    6.1147   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.0323    6.8688   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3401    6.1383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6478    6.8923   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9556    6.1619   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2634    6.9277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9674    4.6774   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5712    6.1972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2752    3.9469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5830    4.7127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2 01  0  1  0  0
  1  3 01  0  1  0  0
  2  4  1  0  0  0  0
  2  5 02  0  1  0  0
  3  6 02  0  2  0  0
  3  7 01  0  1  0  0
  4  8 02  0  1  0  0
  4  9 01  0  1  0  0
  5 10  1  0  0  0  0
  6 11 01  0  1  0  0
  7 12 02  0  1  0  0
  8 13 01  0  1  0  0
  9 14 02  0  1  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17 02  0  1  0  0
 12 18  1  0  0  0  0
 13 19 02  0  1  0  0
 16 20 02  0  1  0  0
 16 21 01  0  1  0  0
 19 22  1  0  0  0  0
 20 23 01  0  1  0  0
 21 24 02  0  1  0  0
 23 25 02  0  1  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  1  0  0
 29 31  1  0  1  0  0
 30 32  1  0  1  0  0
 31 33  1  0  1  0  0
 32 34  1  0  1  0  0
  5  6 01  0  1  0  0
 12 17 01  0  1  0  0
 14 19 01  0  1  0  0
 24 25 01  0  1  0  0
 33 34  1  0  1  0  0
M  END

Raloxifene

₹ 0.00 0.00

Chemical Name - Raloxifene
Mol Weight - 473.591
Smiles - Oc(cc1)ccc1-c1c(C(c(cc2)ccc2OCCN2CCCCC2)=O)c(ccc(O)c2)c2s1

Property Name	Property Value
Mol Name	Raloxifene
Molweight	473.591
Monoisotopic Mass	473.166079
Clogp	5.5983
Clogs	-6.867
H Acceptors	5
H Donors	2
Total Surface Area	356.89
Relative Psa	0.20497
Polar Surface Area	98.24
Druglikeness	3.8547
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.55882
Molecular Flexibility	0.47138
Molecular Complexity	0.88637
Fragments	1
Non H Atoms	34
Non Ch Atoms	6
Electronegative Atoms	6
Rotatable Bonds	7
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	21
Sp3 Atoms	11
Symmetric Atoms	6
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Smiles	Oc(cc1)ccc1-c1c(C(c(cc2)ccc2OCCN2CCCCC2)=O)c(ccc(O)c2)c2s1
InChIKey
InChI	C28H27NO4S

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Raloxifene