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Compound 94
  CheckMol                        TMF02:r0:m0
MF=C16H15F2N3O4S MW=383.37
 26 28  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5125   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -0.7326   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.7326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -2.2097   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6942   -0.1063   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.5760    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.9541   -2.5051   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.7104   -1.2053   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5642    1.5361   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    3.8640   -0.7090   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.7222   -3.7931   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2229   -1.1935   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8522    2.2924   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8522   -2.1979   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.0473   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2347   -3.7813   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.9910   -2.4815   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1402    1.5598   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1402   -2.9305   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400   -0.6972   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5035   -2.4697   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282   -2.1861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2597   -1.1580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5153    0.1536   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7723   -1.1462   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5 02  0  1  0  0
  3  6 01  0  1  0  0
  4  7  1  0  0  0  0
  5  8 01  0  1  0  0
  6  9 01  0  1  0  0
  7 10 02  0  1  0  0
  7 11 01  0  1  0  0
  8 12 01  0  1  0  0
  9 13 01  0  1  0  0
 10 14 01  0  1  0  0
 11 15  1  0  0  0  0
 11 16 02  0  1  0  0
 12 17 02  0  1  0  0
 13 18 02  0  1  0  0
 14 19 02  0  1  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  8  9 02  0  2  0  0
 16 19 01  0  1  0  0
 17 18 01  0  1  0  0
M  END

Pantoprazole

₹ 0.00 0.00

Chemical Name - Pantoprazole
Mol Weight - 383.374
Smiles - COc(ccnc1CS(c2nc(ccc(OC(F)F)c3)c3[nH]2)=O)c1OC

Property Name	Property Value
Mol Name	Pantoprazole
Molweight	383.374
Monoisotopic Mass	383.075133
Clogp	1.5736
Clogs	-2.655
H Acceptors	7
H Donors	1
Total Surface Area	270.91
Relative Psa	0.32723
Polar Surface Area	105.54
Druglikeness	-4.4787
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.57692
Molecular Flexibility	0.4978
Molecular Complexity	0.83271
Fragments	1
Non H Atoms	26
Non Ch Atoms	10
Electronegative Atoms	10
Stereo Centers	1
Rotatable Bonds	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Sp3 Atoms	8
Symmetric Atoms	1
Aromatic Nitrogens	3
Basic Nitrogens	1
Smiles	COc(ccnc1CS(c2nc(ccc(OC(F)F)c3)c3[nH]2)=O)c1OC
InChIKey	InChI=1S/C16H17F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8,26H2,1-2H3,(H,20,21)
InChI	HOHFDPANAFZBJO-UHFFFAOYSA-N

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Pantoprazole