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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (43) Show 43 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-18 08:25:34 UTC

Update Date

2022-03-07 02:49:11 UTC

HMDB ID

HMDB0001919

Secondary Accession Numbers

HMDB01919

Metabolite Identification

Common Name

Famotidine

Description

Famotidine, also known as pepcid or gastro, belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. Famotidine is a very strong basic compound (based on its pKa). In humans, famotidine is involved in famotidine action pathway. Famotidine is a bitter tasting compound. Outside of the human body,. In the United States the wholesale cost of this amount is about $2. It begins working within an hour. The most common side effects associated with famotidine use include headache, dizziness, and constipation or diarrhea.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0001919
     RDKit          3D
Famotidine
 35 35  0  0  0  0  0  0  0  0999 V2000
   -6.9472   -1.7726    0.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8817   -0.9129    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220    0.4684    0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275   -1.4335   -0.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493   -0.5464   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -0.8131   -1.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    0.1361   -1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -0.1206   -2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -0.3987   -0.9146 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    1.1139    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    0.7560    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    0.3341    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    1.2215   -0.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -0.8303    0.5795 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -1.3501   -0.2158 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.7085   -1.1761    0.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -0.4903   -1.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -2.7549   -0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    1.4196   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852    1.1624   -0.5469 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5154   -2.2543   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1131   -1.8818    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2797    1.0930   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8663    0.8538    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -1.0079   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.7420   -2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    1.2946    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.9657   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    1.6589    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -0.0504    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876    1.1888   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.8729   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939   -1.6318    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492   -0.2081    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544    2.3519   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
  7 19  2  0
 19 20  1  0
 20  5  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 19 35  1  0
M  END

927
  Mrv1652305271900122D          

 20 20  0  0  0  0            999 V2000
    6.3947   -0.0210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.3182    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8723    0.4664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -0.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    0.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4599   -0.8030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409   -0.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9119   -0.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    0.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096   -0.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3534    0.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078   -0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7924   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0474    0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1273   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5250   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  6 16  2  3  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001919

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)

> <INCHI_KEY>
XUFQPHANEAPEMJ-UHFFFAOYSA-N

> <FORMULA>
C8H15N7O2S3

> <MOLECULAR_WEIGHT>
337.445

> <EXACT_MASS>
337.044934829

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
32.03444099384355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N'-sulfamoylpropanimidamide

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-1.9501335381582865

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.287258902143142

> <JCHEM_PKA_STRONGEST_BASIC>
8.378934871574142

> <JCHEM_POLAR_SURFACE_AREA>
175.83

> <JCHEM_REFRACTIVITY>
80.462

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
famotidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001919
     RDKit          3D
Famotidine
 35 35  0  0  0  0  0  0  0  0999 V2000
   -6.9472   -1.7726    0.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8817   -0.9129    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220    0.4684    0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275   -1.4335   -0.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493   -0.5464   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -0.8131   -1.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    0.1361   -1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -0.1206   -2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -0.3987   -0.9146 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    1.1139    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    0.7560    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    0.3341    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    1.2215   -0.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -0.8303    0.5795 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -1.3501   -0.2158 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.7085   -1.1761    0.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -0.4903   -1.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -2.7549   -0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    1.4196   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852    1.1624   -0.5469 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5154   -2.2543   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1131   -1.8818    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2797    1.0930   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8663    0.8538    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -1.0079   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.7420   -2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    1.2946    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.9657   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    1.6589    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -0.0504    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876    1.1888   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.8729   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939   -1.6318    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492   -0.2081    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544    2.3519   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
  7 19  2  0
 19 20  1  0
 20  5  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 19 35  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 927                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  S   UNK     0      11.937  -0.039   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       5.254   0.594   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0      16.562   0.871   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       5.730  -0.871   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.778   2.059   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       6.719   1.070   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      15.792  -1.499   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       7.543  -1.467   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      18.502  -1.070   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.790   0.118   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      21.111  -0.515   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      19.326   1.467   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.328   0.515   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.472  -0.515   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.081  -1.070   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.863   0.039   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.546  -0.594   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.022   0.871   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.038  -0.594   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.647  -0.039   0.000  0.00  0.00           C+0
CONECT    1   14   15                                                       
CONECT    2    4    5    6   10                                             
CONECT    3   18   19                                                       
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    2   16                                                       
CONECT    7   17   19                                                       
CONECT    8   16                                                            
CONECT    9   19   20                                                       
CONECT   10    2                                                            
CONECT   11   20                                                            
CONECT   12   20                                                            
CONECT   13   14   16                                                       
CONECT   14    1   13                                                       
CONECT   15    1   17                                                       
CONECT   16    6    8   13                                                  
CONECT   17    7   15   18                                                  
CONECT   18    3   17                                                       
CONECT   19    3    7    9                                                  
CONECT   20    9   11   12                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0001919
HETATM    1  N1  UNL     1      -6.947  -1.773   0.564  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.882  -0.913   0.189  1.00  0.00           C  
HETATM    3  N2  UNL     1      -6.022   0.468   0.411  1.00  0.00           N  
HETATM    4  N3  UNL     1      -4.827  -1.433  -0.340  1.00  0.00           N  
HETATM    5  C2  UNL     1      -3.749  -0.546  -0.717  1.00  0.00           C  
HETATM    6  N4  UNL     1      -2.591  -0.813  -1.264  1.00  0.00           N  
HETATM    7  C3  UNL     1      -1.753   0.136  -1.527  1.00  0.00           C  
HETATM    8  C4  UNL     1      -0.400  -0.121  -2.160  1.00  0.00           C  
HETATM    9  S1  UNL     1       0.860  -0.399  -0.915  1.00  0.00           S  
HETATM   10  C5  UNL     1       1.148   1.114   0.060  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.233   0.756   1.079  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.469   0.334   0.387  1.00  0.00           C  
HETATM   13  N5  UNL     1       4.132   1.221  -0.495  1.00  0.00           N  
HETATM   14  N6  UNL     1       3.945  -0.830   0.579  1.00  0.00           N  
HETATM   15  S2  UNL     1       5.387  -1.350  -0.216  1.00  0.00           S  
HETATM   16  N7  UNL     1       6.708  -1.176   0.855  1.00  0.00           N  
HETATM   17  O1  UNL     1       5.651  -0.490  -1.433  1.00  0.00           O  
HETATM   18  O2  UNL     1       5.191  -2.755  -0.663  1.00  0.00           O  
HETATM   19  C8  UNL     1      -2.126   1.420  -1.212  1.00  0.00           C  
HETATM   20  S3  UNL     1      -3.685   1.162  -0.547  1.00  0.00           S  
HETATM   21  H1  UNL     1      -7.515  -2.254  -0.152  1.00  0.00           H  
HETATM   22  H2  UNL     1      -7.113  -1.882   1.592  1.00  0.00           H  
HETATM   23  H3  UNL     1      -6.280   1.093  -0.365  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.866   0.854   1.352  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.455  -1.008  -2.821  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.096   0.742  -2.780  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.235   1.295   0.642  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.429   1.966  -0.559  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.399   1.659   1.732  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.802  -0.050   1.704  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.888   1.189  -1.502  1.00  0.00           H  
HETATM   32  H12 UNL     1       4.841   1.873  -0.093  1.00  0.00           H  
HETATM   33  H13 UNL     1       6.494  -1.632   1.747  1.00  0.00           H  
HETATM   34  H14 UNL     1       7.049  -0.208   0.907  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.554   2.352  -1.358  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    4    4
CONECT    3   23   24
CONECT    4    5
CONECT    5    6    6   20
CONECT    6    7
CONECT    7    8   19   19
CONECT    8    9   25   26
CONECT    9   10
CONECT   10   11   27   28
CONECT   11   12   29   30
CONECT   12   13   14   14
CONECT   13   31   32
CONECT   14   15
CONECT   15   16   17   17   18
CONECT   15   18
CONECT   16   33   34
CONECT   19   20   35
END

HMDB0001919
     RDKit          3D
Famotidine
 35 35  0  0  0  0  0  0  0  0999 V2000
   -6.9472   -1.7726    0.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8817   -0.9129    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220    0.4684    0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275   -1.4335   -0.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493   -0.5464   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -0.8131   -1.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    0.1361   -1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -0.1206   -2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -0.3987   -0.9146 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    1.1139    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    0.7560    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    0.3341    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    1.2215   -0.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -0.8303    0.5795 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -1.3501   -0.2158 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.7085   -1.1761    0.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -0.4903   -1.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -2.7549   -0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    1.4196   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852    1.1624   -0.5469 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5154   -2.2543   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1131   -1.8818    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2797    1.0930   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8663    0.8538    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -1.0079   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.7420   -2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    1.2946    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.9657   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    1.6589    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -0.0504    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876    1.1888   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.8729   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939   -1.6318    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492   -0.2081    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544    2.3519   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
  7 19  2  0
 19 20  1  0
 20  5  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 19 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1-Amino-3-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)propylidene)sulfamide	ChEBI
3-(((2-((Aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulfonyl)propanimidamide	ChEBI
Famotidina	ChEBI
Famotidinum	ChEBI
N-Sulfamoyl-3-((2-guanidinothiazol-4-yl)methylthio)propionamide	ChEBI
Pepcid	ChEBI
Fluxid	Kegg
(1-Amino-3-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)propylidene)sulphamide	Generator
3-(((2-((Aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulphonyl)propanimidamide	Generator
N-Sulphamoyl-3-((2-guanidinothiazol-4-yl)methylthio)propionamide	Generator
Gastridan	HMDB
Panalba	HMDB
Tamin	HMDB
Amfamox	HMDB
Antodine	HMDB
Apo-famotidine	HMDB
Apogastine	HMDB
Bestidine	HMDB
Blocacid	HMDB
Brolin	HMDB
Cepal	HMDB
Confobos	HMDB
Cronol	HMDB
Cuantin	HMDB
Famocid	HMDB
Famodar	HMDB
Famodil	HMDB
Famodin	HMDB
Famodine	HMDB
Famogard	HMDB
Famonit	HMDB
Famopsin	HMDB
Famos	HMDB
Famosan	HMDB
Famotal	HMDB
Famotep	HMDB
Famotin	HMDB
Famovane	HMDB
Famowal	HMDB
Gastridin	HMDB
Gastrion	HMDB
Gastro	HMDB
Gastrodomina	HMDB
Gastrofam	HMDB
Gastropen	HMDB
Gastrosidin	HMDB
Hacip	HMDB
Huberdina	HMDB
Ingastri	HMDB
Invigan	HMDB
Lecedil	HMDB
Logos	HMDB
Mensoma	HMDB
Midefam	HMDB
Mosul	HMDB
Motiax	HMDB
Muclox	HMDB
Mylanta ar	HMDB
Neocidine	HMDB
Nevofam	HMDB
Notidin	HMDB
Novo-famotidine	HMDB
Nulceran	HMDB
Nulcerin	HMDB
Pepcidin	HMDB
Pepcidin pepcidine	HMDB
Pepdine	HMDB
Pepdul	HMDB
Pepfamin	HMDB
Peptan	HMDB
Peptidin	HMDB
Purifam	HMDB
Quamatel	HMDB
Quamtel	HMDB
Renapepsa	HMDB
Restadin	HMDB
Rogasti	HMDB
Rubacina	HMDB
Tipodex	HMDB
Topcid	HMDB
Ulcatif	HMDB
Ulceprax	HMDB
Ulcofam	HMDB
Ulfagel	HMDB
Ulfam	HMDB
Ulfamid	HMDB
Ulfinol	HMDB
Ulgarine	HMDB
Vagostal	HMDB
Famotidine hydrochloride	HMDB

Chemical Formula

C₈H₁₅N₇O₂S₃

Average Molecular Weight

337.445

Monoisotopic Molecular Weight

337.044934829

IUPAC Name

3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N'-sulfamoylpropanimidamide

Traditional Name

famotidine

CAS Registry Number

76824-35-6

SMILES

NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1

InChI Identifier

InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)

InChI Key

XUFQPHANEAPEMJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4-disubstituted thiazoles

Alternative Parents

Substituents

2,4-disubstituted 1,3-thiazole
Organic sulfuric acid or derivatives
Heteroaromatic compound
Guanidine
Amidine
Azacycle
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:4975 )
guanidines (CHEBI:4975 )
1,3-thiazole (CHEBI:4975 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	163.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1 mg/mL at 20 °C	Not Available
LogP	-0.64	ISLAM,MS & NARURKAR,MM (1993)

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	165.9	30932474
[M+H]+	Not Available	167.167	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001012

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	175.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	80.46 m³·mol⁻¹	ChemAxon
Polarizability	32.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.425	31661259
DarkChem	[M-H]-	171.171	31661259
AllCCS	[M+H]+	168.022	32859911
AllCCS	[M-H]-	165.468	32859911
DeepCCS	[M+H]+	166.967	30932474
DeepCCS	[M-H]-	164.609	30932474
DeepCCS	[M-2H]-	197.73	30932474
DeepCCS	[M+Na]+	173.159	30932474
AllCCS	[M+H]+	168.0	32859911
AllCCS	[M+H-H2O]+	165.4	32859911
AllCCS	[M+NH4]+	170.4	32859911
AllCCS	[M+Na]+	171.1	32859911
AllCCS	[M-H]-	165.5	32859911
AllCCS	[M+Na-2H]-	165.9	32859911
AllCCS	[M+HCOO]-	166.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Famotidine	NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1	4048.1	Standard polar	33892256
Famotidine	NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1	2810.3	Standard non polar	33892256
Famotidine	NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1	3891.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Famotidine,1TMS,isomer #1	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1	3679.7	Semi standard non polar	33892256
Famotidine,1TMS,isomer #1	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1	3103.0	Standard non polar	33892256
Famotidine,1TMS,isomer #1	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1	6712.2	Standard polar	33892256
Famotidine,1TMS,isomer #2	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(N)(=O)=O	3653.4	Semi standard non polar	33892256
Famotidine,1TMS,isomer #2	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(N)(=O)=O	3124.7	Standard non polar	33892256
Famotidine,1TMS,isomer #2	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(N)(=O)=O	6972.8	Standard polar	33892256
Famotidine,1TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N)=N1	3681.2	Semi standard non polar	33892256
Famotidine,1TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N)=N1	3077.9	Standard non polar	33892256
Famotidine,1TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N)=N1	6691.4	Standard polar	33892256
Famotidine,2TMS,isomer #1	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N[Si](C)(C)C	3727.1	Semi standard non polar	33892256
Famotidine,2TMS,isomer #1	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N[Si](C)(C)C	3058.2	Standard non polar	33892256
Famotidine,2TMS,isomer #1	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N[Si](C)(C)C	6610.6	Standard polar	33892256
Famotidine,2TMS,isomer #2	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N[Si](C)(C)C)=CS1	3675.9	Semi standard non polar	33892256
Famotidine,2TMS,isomer #2	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N[Si](C)(C)C)=CS1	3255.0	Standard non polar	33892256
Famotidine,2TMS,isomer #2	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N[Si](C)(C)C)=CS1	6778.3	Standard polar	33892256
Famotidine,2TMS,isomer #3	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C)=CS1	3692.2	Semi standard non polar	33892256
Famotidine,2TMS,isomer #3	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C)=CS1	3210.5	Standard non polar	33892256
Famotidine,2TMS,isomer #3	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C)=CS1	6446.0	Standard polar	33892256
Famotidine,2TMS,isomer #4	C[Si](C)(C)N(C(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)[Si](C)(C)C	3671.4	Semi standard non polar	33892256
Famotidine,2TMS,isomer #4	C[Si](C)(C)N(C(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)[Si](C)(C)C	3264.1	Standard non polar	33892256
Famotidine,2TMS,isomer #4	C[Si](C)(C)N(C(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)[Si](C)(C)C	6706.5	Standard polar	33892256
Famotidine,2TMS,isomer #5	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N[Si](C)(C)C	3664.7	Semi standard non polar	33892256
Famotidine,2TMS,isomer #5	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N[Si](C)(C)C	3239.6	Standard non polar	33892256
Famotidine,2TMS,isomer #5	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N[Si](C)(C)C	6570.7	Standard polar	33892256
Famotidine,2TMS,isomer #6	C[Si](C)(C)N(C(CCSCC1=CSC(N=C(N)N)=N1)=NS(N)(=O)=O)[Si](C)(C)C	3666.0	Semi standard non polar	33892256
Famotidine,2TMS,isomer #6	C[Si](C)(C)N(C(CCSCC1=CSC(N=C(N)N)=N1)=NS(N)(=O)=O)[Si](C)(C)C	3384.5	Standard non polar	33892256
Famotidine,2TMS,isomer #6	C[Si](C)(C)N(C(CCSCC1=CSC(N=C(N)N)=N1)=NS(N)(=O)=O)[Si](C)(C)C	6820.0	Standard polar	33892256
Famotidine,2TMS,isomer #7	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N)=N1	3591.1	Semi standard non polar	33892256
Famotidine,2TMS,isomer #7	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N)=N1	3253.4	Standard non polar	33892256
Famotidine,2TMS,isomer #7	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N)=N1	6637.9	Standard polar	33892256
Famotidine,3TMS,isomer #1	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)=N1)=NS(N)(=O)=O	3685.3	Semi standard non polar	33892256
Famotidine,3TMS,isomer #1	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)=N1)=NS(N)(=O)=O	3241.7	Standard non polar	33892256
Famotidine,3TMS,isomer #1	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)=N1)=NS(N)(=O)=O	6588.0	Standard polar	33892256
Famotidine,3TMS,isomer #10	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3588.8	Semi standard non polar	33892256
Famotidine,3TMS,isomer #10	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3424.5	Standard non polar	33892256
Famotidine,3TMS,isomer #10	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	6346.3	Standard polar	33892256
Famotidine,3TMS,isomer #2	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C)=CS1)N[Si](C)(C)C	3697.5	Semi standard non polar	33892256
Famotidine,3TMS,isomer #2	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C)=CS1)N[Si](C)(C)C	3186.9	Standard non polar	33892256
Famotidine,3TMS,isomer #2	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C)=CS1)N[Si](C)(C)C	6261.7	Standard polar	33892256
Famotidine,3TMS,isomer #3	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N([Si](C)(C)C)[Si](C)(C)C	3618.0	Semi standard non polar	33892256
Famotidine,3TMS,isomer #3	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N([Si](C)(C)C)[Si](C)(C)C	3336.5	Standard non polar	33892256
Famotidine,3TMS,isomer #3	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N([Si](C)(C)C)[Si](C)(C)C	6484.0	Standard polar	33892256
Famotidine,3TMS,isomer #4	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C)N[Si](C)(C)C)=CS1	3628.5	Semi standard non polar	33892256
Famotidine,3TMS,isomer #4	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C)N[Si](C)(C)C)=CS1	3365.2	Standard non polar	33892256
Famotidine,3TMS,isomer #4	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C)N[Si](C)(C)C)=CS1	6315.6	Standard polar	33892256
Famotidine,3TMS,isomer #5	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(N)(=O)=O	3625.0	Semi standard non polar	33892256
Famotidine,3TMS,isomer #5	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(N)(=O)=O	3444.0	Standard non polar	33892256
Famotidine,3TMS,isomer #5	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(N)(=O)=O	6679.1	Standard polar	33892256
Famotidine,3TMS,isomer #6	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1	3697.3	Semi standard non polar	33892256
Famotidine,3TMS,isomer #6	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1	3514.0	Standard non polar	33892256
Famotidine,3TMS,isomer #6	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1	6548.4	Standard polar	33892256
Famotidine,3TMS,isomer #7	C[Si](C)(C)NS(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)=N1	3638.7	Semi standard non polar	33892256
Famotidine,3TMS,isomer #7	C[Si](C)(C)NS(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)=N1	3389.7	Standard non polar	33892256
Famotidine,3TMS,isomer #7	C[Si](C)(C)NS(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)=N1	6395.0	Standard polar	33892256
Famotidine,3TMS,isomer #8	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1	3630.5	Semi standard non polar	33892256
Famotidine,3TMS,isomer #8	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1	3379.8	Standard non polar	33892256
Famotidine,3TMS,isomer #8	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1	6364.2	Standard polar	33892256
Famotidine,3TMS,isomer #9	C[Si](C)(C)NS(=O)(=O)N=C(CCSCC1=CSC(N=C(N)N)=N1)N([Si](C)(C)C)[Si](C)(C)C	3631.9	Semi standard non polar	33892256
Famotidine,3TMS,isomer #9	C[Si](C)(C)NS(=O)(=O)N=C(CCSCC1=CSC(N=C(N)N)=N1)N([Si](C)(C)C)[Si](C)(C)C	3492.4	Standard non polar	33892256
Famotidine,3TMS,isomer #9	C[Si](C)(C)NS(=O)(=O)N=C(CCSCC1=CSC(N=C(N)N)=N1)N([Si](C)(C)C)[Si](C)(C)C	6249.1	Standard polar	33892256
Famotidine,4TMS,isomer #1	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C	3646.3	Semi standard non polar	33892256
Famotidine,4TMS,isomer #1	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C	3361.8	Standard non polar	33892256
Famotidine,4TMS,isomer #1	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C	5914.7	Standard polar	33892256
Famotidine,4TMS,isomer #10	C[Si](C)(C)N(C(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)[Si](C)(C)C	3669.0	Semi standard non polar	33892256
Famotidine,4TMS,isomer #10	C[Si](C)(C)N(C(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)[Si](C)(C)C	3721.3	Standard non polar	33892256
Famotidine,4TMS,isomer #10	C[Si](C)(C)N(C(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)[Si](C)(C)C	6382.2	Standard polar	33892256
Famotidine,4TMS,isomer #11	C[Si](C)(C)N(C(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)[Si](C)(C)C	3578.9	Semi standard non polar	33892256
Famotidine,4TMS,isomer #11	C[Si](C)(C)N(C(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)[Si](C)(C)C	3573.7	Standard non polar	33892256
Famotidine,4TMS,isomer #11	C[Si](C)(C)N(C(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)[Si](C)(C)C	6289.4	Standard polar	33892256
Famotidine,4TMS,isomer #12	C[Si](C)(C)N(C(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3570.7	Semi standard non polar	33892256
Famotidine,4TMS,isomer #12	C[Si](C)(C)N(C(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3656.3	Standard non polar	33892256
Famotidine,4TMS,isomer #12	C[Si](C)(C)N(C(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6009.2	Standard polar	33892256
Famotidine,4TMS,isomer #2	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N[Si](C)(C)C	3694.9	Semi standard non polar	33892256
Famotidine,4TMS,isomer #2	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N[Si](C)(C)C	3523.9	Standard non polar	33892256
Famotidine,4TMS,isomer #2	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N[Si](C)(C)C	6158.7	Standard polar	33892256
Famotidine,4TMS,isomer #3	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(N)(=O)=O	3588.6	Semi standard non polar	33892256
Famotidine,4TMS,isomer #3	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(N)(=O)=O	3506.8	Standard non polar	33892256
Famotidine,4TMS,isomer #3	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(N)(=O)=O	6300.2	Standard polar	33892256
Famotidine,4TMS,isomer #4	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C	3587.9	Semi standard non polar	33892256
Famotidine,4TMS,isomer #4	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C	3442.2	Standard non polar	33892256
Famotidine,4TMS,isomer #4	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C	6048.9	Standard polar	33892256
Famotidine,4TMS,isomer #5	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N[Si](C)(C)C	3632.8	Semi standard non polar	33892256
Famotidine,4TMS,isomer #5	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N[Si](C)(C)C	3350.3	Standard non polar	33892256
Famotidine,4TMS,isomer #5	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N[Si](C)(C)C	6066.7	Standard polar	33892256
Famotidine,4TMS,isomer #6	C[Si](C)(C)N(C(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3548.5	Semi standard non polar	33892256
Famotidine,4TMS,isomer #6	C[Si](C)(C)N(C(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3562.6	Standard non polar	33892256
Famotidine,4TMS,isomer #6	C[Si](C)(C)N(C(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6309.9	Standard polar	33892256
Famotidine,4TMS,isomer #7	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C	3603.0	Semi standard non polar	33892256
Famotidine,4TMS,isomer #7	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C	3556.5	Standard non polar	33892256
Famotidine,4TMS,isomer #7	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C	6138.4	Standard polar	33892256
Famotidine,4TMS,isomer #8	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)=CS1	3631.8	Semi standard non polar	33892256
Famotidine,4TMS,isomer #8	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)=CS1	3530.2	Standard non polar	33892256
Famotidine,4TMS,isomer #8	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)=CS1	6001.8	Standard polar	33892256
Famotidine,4TMS,isomer #9	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1	3651.9	Semi standard non polar	33892256
Famotidine,4TMS,isomer #9	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1	3612.6	Standard non polar	33892256
Famotidine,4TMS,isomer #9	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1	5846.6	Standard polar	33892256
Famotidine,5TMS,isomer #1	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N[Si](C)(C)C	3670.2	Semi standard non polar	33892256
Famotidine,5TMS,isomer #1	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N[Si](C)(C)C	3615.1	Standard non polar	33892256
Famotidine,5TMS,isomer #1	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N[Si](C)(C)C	5214.7	Standard polar	33892256
Famotidine,5TMS,isomer #10	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1	3640.0	Semi standard non polar	33892256
Famotidine,5TMS,isomer #10	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1	3759.8	Standard non polar	33892256
Famotidine,5TMS,isomer #10	C[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1	5584.9	Standard polar	33892256
Famotidine,5TMS,isomer #2	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C	3585.6	Semi standard non polar	33892256
Famotidine,5TMS,isomer #2	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C	3616.4	Standard non polar	33892256
Famotidine,5TMS,isomer #2	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C	5581.2	Standard polar	33892256
Famotidine,5TMS,isomer #3	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3650.9	Semi standard non polar	33892256
Famotidine,5TMS,isomer #3	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3514.5	Standard non polar	33892256
Famotidine,5TMS,isomer #3	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	5453.0	Standard polar	33892256
Famotidine,5TMS,isomer #4	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C	3642.9	Semi standard non polar	33892256
Famotidine,5TMS,isomer #4	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C	3794.7	Standard non polar	33892256
Famotidine,5TMS,isomer #4	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C	5856.1	Standard polar	33892256
Famotidine,5TMS,isomer #5	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(N)(=O)=O	3557.8	Semi standard non polar	33892256
Famotidine,5TMS,isomer #5	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(N)(=O)=O	3740.9	Standard non polar	33892256
Famotidine,5TMS,isomer #5	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(N)(=O)=O	6040.2	Standard polar	33892256
Famotidine,5TMS,isomer #6	C[Si](C)(C)NS(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1	3528.5	Semi standard non polar	33892256
Famotidine,5TMS,isomer #6	C[Si](C)(C)NS(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1	3670.5	Standard non polar	33892256
Famotidine,5TMS,isomer #6	C[Si](C)(C)NS(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1	5856.1	Standard polar	33892256
Famotidine,5TMS,isomer #7	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C	3557.2	Semi standard non polar	33892256
Famotidine,5TMS,isomer #7	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C	3618.4	Standard non polar	33892256
Famotidine,5TMS,isomer #7	C[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C	5863.8	Standard polar	33892256
Famotidine,5TMS,isomer #8	C[Si](C)(C)NS(=O)(=O)N=C(CCSCC1=CSC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)=N1)N([Si](C)(C)C)[Si](C)(C)C	3634.4	Semi standard non polar	33892256
Famotidine,5TMS,isomer #8	C[Si](C)(C)NS(=O)(=O)N=C(CCSCC1=CSC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)=N1)N([Si](C)(C)C)[Si](C)(C)C	3821.9	Standard non polar	33892256
Famotidine,5TMS,isomer #8	C[Si](C)(C)NS(=O)(=O)N=C(CCSCC1=CSC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)=N1)N([Si](C)(C)C)[Si](C)(C)C	5643.4	Standard polar	33892256
Famotidine,5TMS,isomer #9	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3593.7	Semi standard non polar	33892256
Famotidine,5TMS,isomer #9	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3736.4	Standard non polar	33892256
Famotidine,5TMS,isomer #9	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	5818.6	Standard polar	33892256
Famotidine,6TMS,isomer #1	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C	3620.8	Semi standard non polar	33892256
Famotidine,6TMS,isomer #1	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C	3879.3	Standard non polar	33892256
Famotidine,6TMS,isomer #1	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C	4873.1	Standard polar	33892256
Famotidine,6TMS,isomer #2	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N[Si](C)(C)C	3687.5	Semi standard non polar	33892256
Famotidine,6TMS,isomer #2	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N[Si](C)(C)C	3739.5	Standard non polar	33892256
Famotidine,6TMS,isomer #2	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N[Si](C)(C)C	4919.0	Standard polar	33892256
Famotidine,6TMS,isomer #3	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C	3554.0	Semi standard non polar	33892256
Famotidine,6TMS,isomer #3	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C	3847.0	Standard non polar	33892256
Famotidine,6TMS,isomer #3	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C	5260.9	Standard polar	33892256
Famotidine,6TMS,isomer #4	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3607.5	Semi standard non polar	33892256
Famotidine,6TMS,isomer #4	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3778.7	Standard non polar	33892256
Famotidine,6TMS,isomer #4	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	5172.5	Standard polar	33892256
Famotidine,6TMS,isomer #5	C[Si](C)(C)N(C(CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(N)(=O)=O)[Si](C)(C)C	3635.7	Semi standard non polar	33892256
Famotidine,6TMS,isomer #5	C[Si](C)(C)N(C(CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(N)(=O)=O)[Si](C)(C)C	4024.1	Standard non polar	33892256
Famotidine,6TMS,isomer #5	C[Si](C)(C)N(C(CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(N)(=O)=O)[Si](C)(C)C	5567.0	Standard polar	33892256
Famotidine,6TMS,isomer #6	C[Si](C)(C)N(C(=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3565.1	Semi standard non polar	33892256
Famotidine,6TMS,isomer #6	C[Si](C)(C)N(C(=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3853.1	Standard non polar	33892256
Famotidine,6TMS,isomer #6	C[Si](C)(C)N(C(=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5691.2	Standard polar	33892256
Famotidine,6TMS,isomer #7	C[Si](C)(C)N(C(N)=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1)[Si](C)(C)C	3683.5	Semi standard non polar	33892256
Famotidine,6TMS,isomer #7	C[Si](C)(C)N(C(N)=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1)[Si](C)(C)C	3963.9	Standard non polar	33892256
Famotidine,6TMS,isomer #7	C[Si](C)(C)N(C(N)=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1)[Si](C)(C)C	5411.3	Standard polar	33892256
Famotidine,7TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)N=C(CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)N([Si](C)(C)C)[Si](C)(C)C	3655.5	Semi standard non polar	33892256
Famotidine,7TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)N=C(CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)N([Si](C)(C)C)[Si](C)(C)C	4100.9	Standard non polar	33892256
Famotidine,7TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)N=C(CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)N([Si](C)(C)C)[Si](C)(C)C	4544.9	Standard polar	33892256
Famotidine,7TMS,isomer #2	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C	3706.9	Semi standard non polar	33892256
Famotidine,7TMS,isomer #2	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C	4000.3	Standard non polar	33892256
Famotidine,7TMS,isomer #2	C[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CS1)N([Si](C)(C)C)[Si](C)(C)C	4642.3	Standard polar	33892256
Famotidine,7TMS,isomer #3	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3653.1	Semi standard non polar	33892256
Famotidine,7TMS,isomer #3	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	4011.7	Standard non polar	33892256
Famotidine,7TMS,isomer #3	C[Si](C)(C)NC(CCSCC1=CSC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=N1)=NS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	4870.9	Standard polar	33892256
Famotidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1	3853.7	Semi standard non polar	33892256
Famotidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1	3337.1	Standard non polar	33892256
Famotidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1	6732.3	Standard polar	33892256
Famotidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(N)(=O)=O	3822.3	Semi standard non polar	33892256
Famotidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(N)(=O)=O	3363.1	Standard non polar	33892256
Famotidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(N)(=O)=O	6949.5	Standard polar	33892256
Famotidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N)=N1	3807.2	Semi standard non polar	33892256
Famotidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N)=N1	3327.3	Standard non polar	33892256
Famotidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N)=N1	6689.7	Standard polar	33892256
Famotidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N[Si](C)(C)C(C)(C)C	4045.5	Semi standard non polar	33892256
Famotidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N[Si](C)(C)C(C)(C)C	3571.2	Standard non polar	33892256
Famotidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N[Si](C)(C)C(C)(C)C	6526.6	Standard polar	33892256
Famotidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N[Si](C)(C)C(C)(C)C)=CS1	4004.8	Semi standard non polar	33892256
Famotidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N[Si](C)(C)C(C)(C)C)=CS1	3720.5	Standard non polar	33892256
Famotidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N[Si](C)(C)C(C)(C)C)=CS1	6693.4	Standard polar	33892256
Famotidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C)=CS1	4001.8	Semi standard non polar	33892256
Famotidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C)=CS1	3695.2	Standard non polar	33892256
Famotidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C)=CS1	6489.6	Standard polar	33892256
Famotidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)[Si](C)(C)C(C)(C)C	3964.6	Semi standard non polar	33892256
Famotidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)[Si](C)(C)C(C)(C)C	3693.3	Standard non polar	33892256
Famotidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)[Si](C)(C)C(C)(C)C	6742.7	Standard polar	33892256
Famotidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C	4003.5	Semi standard non polar	33892256
Famotidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C	3728.0	Standard non polar	33892256
Famotidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C	6513.9	Standard polar	33892256
Famotidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CCSCC1=CSC(N=C(N)N)=N1)=NS(N)(=O)=O)[Si](C)(C)C(C)(C)C	4014.0	Semi standard non polar	33892256
Famotidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CCSCC1=CSC(N=C(N)N)=N1)=NS(N)(=O)=O)[Si](C)(C)C(C)(C)C	3837.7	Standard non polar	33892256
Famotidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CCSCC1=CSC(N=C(N)N)=N1)=NS(N)(=O)=O)[Si](C)(C)C(C)(C)C	6744.6	Standard polar	33892256
Famotidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N)=N1	3950.3	Semi standard non polar	33892256
Famotidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N)=N1	3689.2	Standard non polar	33892256
Famotidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N)=N1	6672.5	Standard polar	33892256
Famotidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1)=NS(N)(=O)=O	4160.6	Semi standard non polar	33892256
Famotidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1)=NS(N)(=O)=O	3948.1	Standard non polar	33892256
Famotidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1)=NS(N)(=O)=O	6339.9	Standard polar	33892256
Famotidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4138.5	Semi standard non polar	33892256
Famotidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4083.6	Standard non polar	33892256
Famotidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6263.2	Standard polar	33892256
Famotidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C)=CS1)N[Si](C)(C)C(C)(C)C	4187.9	Semi standard non polar	33892256
Famotidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C)=CS1)N[Si](C)(C)C(C)(C)C	3895.3	Standard non polar	33892256
Famotidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C)=CS1)N[Si](C)(C)C(C)(C)C	6201.1	Standard polar	33892256
Famotidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4072.9	Semi standard non polar	33892256
Famotidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4004.0	Standard non polar	33892256
Famotidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6408.6	Standard polar	33892256
Famotidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CS1	4152.9	Semi standard non polar	33892256
Famotidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CS1	4059.9	Standard non polar	33892256
Famotidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CS1	6224.8	Standard polar	33892256
Famotidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)=NS(N)(=O)=O	4119.1	Semi standard non polar	33892256
Famotidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)=NS(N)(=O)=O	4074.3	Standard non polar	33892256
Famotidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)=NS(N)(=O)=O	6556.8	Standard polar	33892256
Famotidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	4171.6	Semi standard non polar	33892256
Famotidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	4186.1	Standard non polar	33892256
Famotidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	6390.2	Standard polar	33892256
Famotidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NS(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4120.4	Semi standard non polar	33892256
Famotidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NS(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4039.8	Standard non polar	33892256
Famotidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NS(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	6438.6	Standard polar	33892256
Famotidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	4144.0	Semi standard non polar	33892256
Famotidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	4037.7	Standard non polar	33892256
Famotidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	6423.0	Standard polar	33892256
Famotidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NS(=O)(=O)N=C(CCSCC1=CSC(N=C(N)N)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4170.4	Semi standard non polar	33892256
Famotidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NS(=O)(=O)N=C(CCSCC1=CSC(N=C(N)N)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4179.0	Standard non polar	33892256
Famotidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NS(=O)(=O)N=C(CCSCC1=CSC(N=C(N)N)=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6110.0	Standard polar	33892256
Famotidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C	4370.0	Semi standard non polar	33892256
Famotidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C	4261.8	Standard non polar	33892256
Famotidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C	5708.1	Standard polar	33892256
Famotidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1)[Si](C)(C)C(C)(C)C	4348.9	Semi standard non polar	33892256
Famotidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1)[Si](C)(C)C(C)(C)C	4544.6	Standard non polar	33892256
Famotidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(N)=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1)[Si](C)(C)C(C)(C)C	6254.8	Standard polar	33892256
Famotidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1)[Si](C)(C)C(C)(C)C	4315.5	Semi standard non polar	33892256
Famotidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1)[Si](C)(C)C(C)(C)C	4374.3	Standard non polar	33892256
Famotidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(N)=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1)[Si](C)(C)C(C)(C)C	6364.3	Standard polar	33892256
Famotidine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4342.7	Semi standard non polar	33892256
Famotidine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4524.5	Standard non polar	33892256
Famotidine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(CCSCC1=CSC(N=C(N)N)=N1)=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5897.5	Standard polar	33892256
Famotidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1)N[Si](C)(C)C(C)(C)C	4354.9	Semi standard non polar	33892256
Famotidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1)N[Si](C)(C)C(C)(C)C	4413.7	Standard non polar	33892256
Famotidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(=NS(N)(=O)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1)N[Si](C)(C)C(C)(C)C	5893.4	Standard polar	33892256
Famotidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)=NS(N)(=O)=O	4251.8	Semi standard non polar	33892256
Famotidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)=NS(N)(=O)=O	4387.2	Standard non polar	33892256
Famotidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)=NS(N)(=O)=O	6097.3	Standard polar	33892256
Famotidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C)=CS1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4242.1	Semi standard non polar	33892256
Famotidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C)=CS1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4330.3	Standard non polar	33892256
Famotidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C)=CS1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6055.1	Standard polar	33892256
Famotidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1)N[Si](C)(C)C(C)(C)C	4348.4	Semi standard non polar	33892256
Famotidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1)N[Si](C)(C)C(C)(C)C	4231.1	Standard non polar	33892256
Famotidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NC1=NC(CSCCC(N)=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1)N[Si](C)(C)C(C)(C)C	6065.9	Standard polar	33892256
Famotidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4213.5	Semi standard non polar	33892256
Famotidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4402.2	Standard non polar	33892256
Famotidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6302.9	Standard polar	33892256
Famotidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C	4311.4	Semi standard non polar	33892256
Famotidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C	4410.2	Standard non polar	33892256
Famotidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCSCC1=CSC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)=NS(=O)(=O)N[Si](C)(C)C(C)(C)C	6053.0	Standard polar	33892256
Famotidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CS1	4360.6	Semi standard non polar	33892256
Famotidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CS1	4391.8	Standard non polar	33892256
Famotidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CS1	5930.6	Standard polar	33892256
Famotidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	4350.1	Semi standard non polar	33892256
Famotidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	4500.2	Standard non polar	33892256
Famotidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(N)=NC1=NC(CSCCC(=NS(=O)(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	5720.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Famotidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1900000000-2746e8b0a6fcc3a2f219	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Famotidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Famotidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine Quattro_QQQ 10V, N/A-QTOF (Annotated)	splash10-000i-0029000000-087ab7a1109f0568738d	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine Quattro_QQQ 25V, N/A-QTOF (Annotated)	splash10-0udi-0900000000-d8a9ef8fc58c0c705232	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine Quattro_QQQ 40V, N/A-QTOF (Annotated)	splash10-000i-0900000000-e245f325e8c6f31a5fd0	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine LC-ESI-qTof , Positive-QTOF	splash10-01q0-0940000000-116994867a4e2c649c00	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine LC-ESI-qTof , Positive-QTOF	splash10-002b-0900000000-1c9889f5fc33443c7b3b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine Linear Ion Trap , negative-QTOF	splash10-0005-0940000000-a2bd7381011d29592cea	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine Linear Ion Trap , positive-QTOF	splash10-0a4i-0090000000-10306158f008021f19a5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine Linear Ion Trap , positive-QTOF	splash10-014i-0090000000-90a70a7303c968311864	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine Linear Ion Trap , positive-QTOF	splash10-001i-0090000000-ac0250ad61059e58f431	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine Linear Ion Trap , positive-QTOF	splash10-0002-0090000000-235724a37e50732fdf94	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine , positive-QTOF	splash10-0a4r-0950000000-0c16a77af1ba782fa15a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine , positive-QTOF	splash10-0a4r-0950000000-02af106b93d1423b1342	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine 60V, Positive-QTOF	splash10-0a4i-1900000000-54d54e89cec0ca385069	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine 40V, Negative-QTOF	splash10-01p9-0920000000-7f8e380e85832f355ad4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine 90V, Negative-QTOF	splash10-004l-9000000000-62cbecb8fe68f9ce1076	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine 20V, Positive-QTOF	splash10-000i-1900000000-1f38196cbed211237592	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine 75V, Negative-QTOF	splash10-002f-9000000000-8c1e87a4e2789ad9cc38	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine 20V, Negative-QTOF	splash10-000i-0930000000-8fbb1d51e60a5c65f8bf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Famotidine 45V, Positive-QTOF	splash10-052r-1900000000-31dc5ebbab5c66547c35	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famotidine 10V, Positive-QTOF	splash10-000i-3889000000-5f5680abbc4a8414dcfa	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famotidine 20V, Positive-QTOF	splash10-01pc-6950000000-cc539a86fd857e7bb3f9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famotidine 40V, Positive-QTOF	splash10-0h2u-6900000000-6e578775790a16dc06b9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famotidine 10V, Negative-QTOF	splash10-000i-4967000000-ce757fe05404080d91bd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famotidine 20V, Negative-QTOF	splash10-0006-9540000000-c35d863d5070ca4d0f4c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famotidine 40V, Negative-QTOF	splash10-002f-9100000000-a1ca1123193889d875ae	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Famotidine Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	4.0 (0.30-9.0) uM	Adult (>18 years old)	Both	Normal	11545397	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00927

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022737

KNApSAcK ID

Not Available

Chemspider ID

3208

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Famotidine

METLIN ID

2652

PubChem Compound

3325

PDB ID

Not Available

ChEBI ID

4975

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Irreversible conversion of delta-1-pyrroline-5-carboxylate (P5C), derived either from proline or ornithine, to glutamate. This is a necessary step in the pathway interconnecting the urea and tricarboxylic acid cycles. The preferred substrate is glutamic gamma-semialdehyde, other substrates include succinic, glutaric and adipic semialdehydes.
Gene Name:: ALDH4A1
Uniprot ID:: P30038
Molecular weight:: 55117.24

Enzyme Details

2. Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 2

General function:: Involved in metabolic process
Specific function:: Controls the flux of glucose into the hexosamine pathway. Most likely involved in regulating the availability of precursors for N- and O-linked glycosylation of proteins.
Gene Name:: GFPT2
Uniprot ID:: O94808
Molecular weight:: 76929.885

Enzyme Details

3. Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1

General function:: Involved in metabolic process
Specific function:: Controls the flux of glucose into the hexosamine pathway. Most likely involved in regulating the availability of precursors for N- and O-linked glycosylation of proteins.
Gene Name:: GFPT1
Uniprot ID:: Q06210
Molecular weight:: 78805.81

Enzyme Details

4. 4-aminobutyrate aminotransferase, mitochondrial

General function:: Involved in 4-aminobutyrate transaminase activity
Specific function:: Catalyzes the conversion of gamma-aminobutyrate and L-beta-aminoisobutyrate to succinate semialdehyde and methylmalonate semialdehyde, respectively. Can also convert delta-aminovalerate and beta-alanine.
Gene Name:: ABAT
Uniprot ID:: P80404
Molecular weight:: 56438.405

Enzyme Details

5. Tyrosine aminotransferase

General function:: Involved in 1-aminocyclopropane-1-carboxylate synthase activity
Specific function:: Transaminase involved in tyrosine breakdown. Converts tyrosine to p-hydroxyphenylpyruvate. Can catalyze the reverse reaction, using glutamic acid, with 2-oxoglutarate as cosubstrate (in vitro). Has much lower affinity and transaminase activity towards phenylalanine.
Gene Name:: TAT
Uniprot ID:: P17735
Molecular weight:: 50398.895

Enzyme Details

6. Aspartate aminotransferase, cytoplasmic

General function:: Involved in transferase activity, transferring nitrogenous groups
Specific function:: Plays a key role in amino acid metabolism (By similarity).
Gene Name:: GOT1
Uniprot ID:: P17174
Molecular weight:: 46247.14

Enzyme Details

7. Aspartate aminotransferase, mitochondrial

General function:: Involved in transferase activity, transferring nitrogenous groups
Specific function:: Catalyzes the irreversible transamination of the L-tryptophan metabolite L-kynurenine to form kynurenic acid (KA). Plays a key role in amino acid metabolism. Important for metabolite exchange between mitochondria and cytosol. Facilitates cellular uptake of long-chain free fatty acids.
Gene Name:: GOT2
Uniprot ID:: P00505
Molecular weight:: 47517.285

Enzyme Details

8. Branched-chain-amino-acid aminotransferase, cytosolic

General function:: Involved in catalytic activity
Specific function:: Catalyzes the first reaction in the catabolism of the essential branched chain amino acids leucine, isoleucine, and valine.
Gene Name:: BCAT1
Uniprot ID:: P54687
Molecular weight:: 38644.77

Enzyme Details

9. Alanine--glyoxylate aminotransferase 2, mitochondrial

General function:: Involved in transaminase activity
Specific function:: Can metabolize asymmetric dimethylarginine (ADMA) via transamination to alpha-keto-delta-(NN-dimethylguanidino) valeric acid (DMGV). ADMA is a potent inhibitor of nitric-oxide (NO) synthase, and this activity provides mechanism through which the kidney regulates blood pressure.
Gene Name:: AGXT2
Uniprot ID:: Q9BYV1
Molecular weight:: 57155.905

Enzyme Details

10. Ornithine aminotransferase, mitochondrial

General function:: Involved in transaminase activity
Specific function:: Not Available
Gene Name:: OAT
Uniprot ID:: P04181
Molecular weight:: 48534.39

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters

Showing metabocard for Famotidine (HMDB0001919)

MOL for HMDB0001919 (Famotidine)

3D MOL for HMDB0001919 (Famotidine)

3D SDF for HMDB0001919 (Famotidine)

3D-SDF for HMDB0001919 (Famotidine)

PDB for HMDB0001919 (Famotidine)

3D PDB for HMDB0001919 (Famotidine)

SMILES for HMDB0001919 (Famotidine)

INCHI for HMDB0001919 (Famotidine)

Structure for HMDB0001919 (Famotidine)

3D Structure for HMDB0001919 (Famotidine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes