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Compound 162
  CheckMol                        TMF02:r0:m0
MF=C34H40MgN6O6S2 MW=717.15
 49 52  0  8  1               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.4962   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    1.4887   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.1579   -0.9570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    2.5756   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -1.6304    2.1621   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.9097   -2.4220   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.0354    3.9107   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.4296    3.6626   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.0676   -3.3790   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    0.4844   -2.9183   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.5317    5.3285   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.4102    4.8204   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.8195   -4.8441   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.7325   -4.3833   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.6186   -1.9376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490    6.4863   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.9140    6.2382   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.4253   -5.3403   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.1267   -4.8795   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    7.9041   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -6.8053   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609   -3.8989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    8.1759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0889   -0.7561   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771   -2.2448   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.3767   -0.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483   -3.1191   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    8.2822   -3.1191   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    8.3649    1.5123   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.2973   -4.5369   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.8096   -4.5369   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.6527    2.2684   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    7.0535    2.2803   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.5293   -5.8247   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.5539   -5.8247   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.6409    3.7807   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.0416    3.7926   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.7420    1.5477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -7.1125   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7860   -7.1125   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.3295    4.5369   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.7302    4.5605   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -8.4003   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    6.0492   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187    3.8280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -8.3885   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -0.0000   -0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  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 02  0  1  0  0
 11 16  1  0  0  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
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29 02  0  1  0  0
 27 30 01  0  1  0  0
 28 31  1  0  0  0  0
 29 32 01  0  1  0  0
 30 33 01  0  1  0  0
 31 34 02  0  1  0  0
 31 35 01  0  1  0  0
 32 36 01  0  1  0  0
 33 37 01  0  1  0  0
 34 38 01  0  1  0  0
 35 39 02  0  1  0  0
 35 40  1  0  0  0  0
 36 41 02  0  1  0  0
 37 42 02  0  1  0  0
 38 43 02  0  1  0  0
 39 44  1  0  0  0  0
 41 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  1  0  0  0  0
  8  9 02  0  2  0  0
 15 19 01  0  1  0  0
 17 18 01  0  1  0  0
 32 33 02  0  2  0  0
 39 43 01  0  1  0  0
 41 42 01  0  1  0  0
M  CHG  1   1   1
M  CHG  1   2  -1
M  CHG  1   6  -1
M  CHG  1  25   1
M  CHG  1  26  -1
M  CHG  1  30  -1
M  CHG  1  49   2
M  END

Esomeprazole

₹ 0.00 0.00

Chemical Name - Esomeprazole
Mol Weight - 344.414
Smiles - Cc1cnc(C[S@@+](c2nc(cc(cc3)OC)c3[n-]2)[O-])c(C)c1OC.Cc1cnc(C[S@@+](c2nc(cc(cc3)OC)c3[n-]2)[O-])c(C)c1OC.[Mg+2]

Property Name	Property Value
Mol Name	Esomeprazole
Molweight	344.414
Monoisotopic Mass	344.106887
Clogp	0.1142
Clogs	-2.721
H Acceptors	6
Total Surface Area	246.24
Relative Psa	0.26259
Polar Surface Area	80.52
Druglikeness	-0.66655
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.58333
Molecular Flexibility	0.46704
Molecular Complexity	0.83521
Fragments	3
Non H Atoms	24
Non Ch Atoms	7
Electronegative Atoms	7
Stereo Centers	1
Rotatable Bonds	5
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Sp3 Atoms	8
Aromatic Nitrogens	3
Basic Nitrogens	1
Smiles	Cc1cnc(C[S@@+](c2nc(cc(cc3)OC)c3[n-]2)[O-])c(C)c1OC.Cc1cnc(C[S@@+](c2nc(cc(cc3)OC)c3[n-]2)[O-])c(C)c1OC.[Mg+2]
InChIKey	InChI=1S/2C17H20N3O3S.Mg/c21-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h25-8H,9,24H2,1-4H3;/q2*-1;+2
InChI	DABURKDNWKXMKC-UHFFFAOYSA-N

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Esomeprazole