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Compound 111
  CheckMol                        TMF02:r0:m0
MF=C35H49N11O9S2 MW=831.96
 57 60  0  6  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    0.6758   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -0.9960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    0.9604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564   -2.2528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    0.8300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -3.6756   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -1.6125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    0.3083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -5.1696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767   -2.4662   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.1067   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027    1.6362   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888   -0.5810   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -5.3237   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -6.6161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8018   -1.7548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -7.9085   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808   -6.9125   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3590   -3.1421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -0.9960   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -8.9519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -9.0112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -8.3946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8056   -2.7626   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132   -4.6241   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0823    0.5217   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975  -10.1494   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -9.6633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2642   -6.0944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3747    1.2805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -9.9953   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743  -11.0624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6239   -7.4461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3628    2.7982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720   -9.9123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110  -12.2244   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.8807   -8.2405   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6398   -8.5843   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6552    3.5689   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329  -11.3825   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948   -9.4262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078  -13.6709   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.9049  -12.1295   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   11.6434    5.0866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470  -10.7660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646  -14.4771   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.3438  -14.3467   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.4385  -13.5167   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   12.9358    5.8454   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3273    5.8454   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5409  -10.8608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817  -15.9711   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.4268  -15.8407   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.1930  -12.2006   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709   -9.6040   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300  -16.6469   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  1  0  0
  1  3  1  0  1  0  0
  2  4  1  0  1  0  0
  3  5  1  0  1  0  0
  4  6  1  0  1  0  0
  5  7  1  0  1  0  0
  5  8  1  0  0  0  0
  6  9  1  0  1  0  0
  7 10  1  0  1  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  1  0  0
 10 15  2  0  0  0  0
 10 16  1  0  1  0  0
 14 17  1  0  1  0  0
 16 18  1  0  2  0  0
 16 19  1  0  1  0  0
 17 20  1  0  1  0  0
 17 21  1  0  0  0  0
 18 22  1  0  1  0  0
 18 23  1  0  1  0  0
 19 24  1  0  1  0  0
 20 25  2  0  0  0  0
 20 26  1  0  1  0  0
 21 27  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  1  0  0
 26 30  1  0  1  0  0
 27 31  1  0  0  0  0
 29 32  1  0  1  0  0
 29 33  1  0  0  0  0
 30 34  1  0  1  0  0
 31 35  1  0  0  0  0
 32 36  1  0  1  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 34 39  1  0  1  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 36 42  1  0  1  0  0
 37 43 01  0  1  0  0
 37 44 02  0  1  0  0
 40 45  2  0  0  0  0
 42 46  1  0  0  0  0
 43 47 02  0  2  0  0
 43 48 01  0  1  0  0
 44 49 01  0  1  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 46 52  1  0  0  0  0
 47 53 01  0  1  0  0
 48 54 02  0  1  0  0
 52 55  2  0  0  0  0
 52 56  1  0  0  0  0
 53 57 02  0  1  0  0
 23 24  1  0  1  0  0
 39 42  1  0  1  0  0
 47 49 01  0  1  0  0
 54 57 01  0  1  0  0
M  END

Eptifibatide

₹ 0.00 0.00

Chemical Name - Eptifibatide
Mol Weight - 831.974
Smiles - NC(C(CSSCCC(NC(CCCCN=C(N)N)C(NCC(NC(CC(O)=O)C(NC(Cc1c[nH]c2c1cccc2)C(N1C2CCC1)=O)=O)=O)=O)=O)NC2=O)=O

Property Name	Property Value
Mol Name	Eptifibatide
Molweight	831.974
Monoisotopic Mass	831.315614
Clogp	-2.858
Clogs	-4.556
H Acceptors	20
H Donors	10
Total Surface Area	611.27
Relative Psa	0.46552
Polar Surface Area	376.99
Druglikeness	6.9848
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.40351
Molecular Flexibility	0.41653
Molecular Complexity	0.9255
Fragments	1
Non H Atoms	57
Non Ch Atoms	22
Electronegative Atoms	22
Stereo Centers	5
Rotatable Bonds	10
Rings Closures	4
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	9
Sp3 Atoms	21
Symmetric Atoms	1
Amides	7
Aromatic Nitrogens	1
Basic Nitrogens	1
Acidic Oxygens	1
Smiles	NC(C(CSSCCC(NC(CCCCN=C(N)N)C(NCC(NC(CC(O)=O)C(NC(Cc1c[nH]c2c1cccc2)C(N1C2CCC1)=O)=O)=O)=O)=O)NC2=O)=O
InChIKey
InChI	C35H49N11O9S2

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Eptifibatide