Compound 22
  CheckMol                        TMF02:r0:m0
MF=C9H15NO3S MW=217.28
 14 14  0  1  1               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -2.2246   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -3.7156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -1.4555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -4.4611   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506   -4.4611   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -5.9402   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351   -3.8339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -6.9342   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -6.2360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527   -4.9344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -6.4609   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353   -8.3897   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  1  0  0
  7  9  1  0  1  0  0
  8 10  1  6  0  0  0
  8 11  1  0  1  0  0
  9 12  1  0  1  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  1  0  0
M  END

2D Structure

Captopril

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Chemical Name - Captopril
Mol Weight - 217.288
Smiles - C[C@H](CS)C(N(CCC1)[C@@H]1C(O)=O)=O

Property Name	Property Value
Mol Name	Captopril
Molweight	217.288
Monoisotopic Mass	217.077264
Clogp	0.366
Clogs	-1.715
H Acceptors	4
H Donors	1
Total Surface Area	160.31
Relative Psa	0.40759
Polar Surface Area	96.41
Druglikeness	-0.95684
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.57143
Molecular Flexibility	0.53323
Molecular Complexity	0.66621
Fragments	1
Non H Atoms	14
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	2
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Sp3 Atoms	9
Amides	1
Acidic Oxygens	1
Smiles	C[C@H](CS)C(N(CCC1)[C@@H]1C(O)=O)=O
InChIKey	InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
InChI	FAKRSMQSSFJEIM-RQJHMYQMSA-N

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1 — Captopril | 2 — Captopril