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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:40:09 UTC

Update Date

2021-09-26 23:15:05 UTC

HMDB ID

HMDB0258291

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Silodosin

Description

1-(3-hydroxypropyl)-5-[2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1H-indole-7-carboximidic acid belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached to an indole. Based on a literature review very few articles have been published on 1-(3-hydroxypropyl)-5-[2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1H-indole-7-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Silodosin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Silodosin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112121402D          

 35 37  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -3.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6370   -3.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890   -3.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  7 13  1  0  0  0  0
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  6 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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  2 20  1  0  0  0  0
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 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END

HMDB0258291
     RDKit          3D
Silodosin
 67 69  0  0  0  0  0  0  0  0999 V2000
   -0.2531   -1.3819   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    0.0551   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    0.9540   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    0.6554    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -0.2277    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -0.5040    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    0.0842    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284    0.9651   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    1.6827   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    2.2324   -2.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181    1.8590   -0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    1.2427   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771   -0.4555    1.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -0.7121    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993   -0.0105    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9926   -0.3527    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8260    0.0683   -0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198   -0.8296    2.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -1.4145    2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    0.4006   -2.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    0.4355   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -0.8804   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903   -0.8277   -0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651   -0.4093   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282    0.0104   -2.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2549    0.4166   -2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4688    0.4794   -3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8196    1.1056   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4408   -1.6057    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  5  6  1  0
  6  7  2  0
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 13 18  1  0
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  2 20  1  0
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 12  4  1  0
 29 24  1  0
 19  6  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
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  5 42  1  0
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 12 45  1  0
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 31 66  1  0
 31 67  1  0
M  END


  Mrv1652309112121402D          

 35 37  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -3.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370   -3.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890   -3.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  2 20  1  0  0  0  0
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 32 33  1  0  0  0  0
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 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258291

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)

> <INCHI_KEY>
PNCPYILNMDWPEY-UHFFFAOYSA-N

> <FORMULA>
C25H32F3N3O4

> <MOLECULAR_WEIGHT>
495.543

> <EXACT_MASS>
495.234491011

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.380180270832525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-hydroxypropyl)-5-[2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1H-indole-7-carboxamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.04673584

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.971479711484157

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.86521869116272

> <JCHEM_PKA_STRONGEST_BASIC>
9.658574499904068

> <JCHEM_POLAR_SURFACE_AREA>
97.05000000000001

> <JCHEM_REFRACTIVITY>
128.9196

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-hydroxypropyl)-5-[2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydroindole-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258291
     RDKit          3D
Silodosin
 67 69  0  0  0  0  0  0  0  0999 V2000
   -0.2531   -1.3819   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    0.0551   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    0.9540   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    0.6554    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -0.2277    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -0.5040    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    0.0842    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284    0.9651   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    1.6827   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    2.2324   -2.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181    1.8590   -0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    1.2427   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771   -0.4555    1.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -0.7121    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993   -0.0105    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9926   -0.3527    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8260    0.0683   -0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198   -0.8296    2.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -1.4145    2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    0.4006   -2.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    0.4355   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -0.8804   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903   -0.8277   -0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651   -0.4093   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282    0.0104   -2.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2549    0.4166   -2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3463    0.4055   -2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1867   -0.0242   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9891   -0.4324   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954   -0.8538    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5123   -0.9874    2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9744    0.2969    2.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7742    1.0957    1.9620 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8591    1.0378    3.1216 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6609   -0.0112    3.8795 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -1.4608   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -1.7847   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -1.9867   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    0.2704   -2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898    2.0152   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    0.6920    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -0.7103    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    3.1387   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    1.7234   -2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    1.9493   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -0.6052   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -1.8243    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8836   -0.4168    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    1.0665    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8389    0.1639    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1735   -1.4536    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881   -0.6905   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    0.0573    3.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -1.5961    3.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982   -2.4312    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -1.3468    3.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    0.4794   -3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015    0.9867   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196    1.1056   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595   -1.5599   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -1.4521   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257    0.0248   -3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930    0.7576   -3.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3243    0.7237   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1020   -0.0391   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9916   -1.6191    2.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4408   -1.6057    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 12  4  1  0
 29 24  1  0
 19  6  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  5 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 31 66  1  0
 31 67  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -6.479  -5.650   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -5.853  -7.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.321  -6.896   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.986  -5.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.016  -6.475   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.522  -6.155   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -11.553  -7.299   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   33  F   UNK     0      12.003  -3.850   0.000  0.00  0.00           F+0
HETATM   34  F   UNK     0      11.439  -5.954   0.000  0.00  0.00           F+0
HETATM   35  F   UNK     0       9.899  -3.286   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14    6                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    2   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0258291
HETATM    1  C1  UNL     1      -0.253  -1.382  -1.069  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.338   0.055  -1.497  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.041   0.954  -0.318  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.443   0.655   0.111  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.703  -0.228   1.127  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.997  -0.504   1.502  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.108   0.084   0.886  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.828   0.965  -0.124  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.910   1.683  -0.777  1.00  0.00           C  
HETATM   10  N1  UNL     1       4.622   2.232  -2.093  1.00  0.00           N  
HETATM   11  O1  UNL     1       6.018   1.859  -0.324  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.516   1.243  -0.503  1.00  0.00           C  
HETATM   13  N2  UNL     1       5.277  -0.455   1.454  1.00  0.00           N  
HETATM   14  C11 UNL     1       6.542  -0.712   0.859  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.699  -0.011   1.487  1.00  0.00           C  
HETATM   16  C13 UNL     1       8.993  -0.353   0.748  1.00  0.00           C  
HETATM   17  O2  UNL     1       8.826   0.068  -0.569  1.00  0.00           O  
HETATM   18  C14 UNL     1       4.920  -0.830   2.831  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.545  -1.414   2.564  1.00  0.00           C  
HETATM   20  N3  UNL     1      -1.533   0.401  -2.085  1.00  0.00           N  
HETATM   21  C16 UNL     1      -2.792   0.435  -1.523  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.424  -0.880  -1.180  1.00  0.00           C  
HETATM   23  O3  UNL     1      -4.690  -0.828  -0.641  1.00  0.00           O  
HETATM   24  C18 UNL     1      -5.865  -0.409  -1.205  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.028   0.010  -2.482  1.00  0.00           C  
HETATM   26  C20 UNL     1      -7.255   0.417  -2.947  1.00  0.00           C  
HETATM   27  C21 UNL     1      -8.346   0.405  -2.130  1.00  0.00           C  
HETATM   28  C22 UNL     1      -8.187  -0.024  -0.825  1.00  0.00           C  
HETATM   29  C23 UNL     1      -6.989  -0.432  -0.325  1.00  0.00           C  
HETATM   30  O4  UNL     1      -6.795  -0.854   0.951  1.00  0.00           O  
HETATM   31  C24 UNL     1      -7.512  -0.987   2.086  1.00  0.00           C  
HETATM   32  C25 UNL     1      -7.974   0.297   2.691  1.00  0.00           C  
HETATM   33  F1  UNL     1      -8.774   1.096   1.962  1.00  0.00           F  
HETATM   34  F2  UNL     1      -6.859   1.038   3.122  1.00  0.00           F  
HETATM   35  F3  UNL     1      -8.661  -0.011   3.880  1.00  0.00           F  
HETATM   36  H1  UNL     1      -0.548  -1.461  -0.019  1.00  0.00           H  
HETATM   37  H2  UNL     1       0.792  -1.785  -1.224  1.00  0.00           H  
HETATM   38  H3  UNL     1      -0.893  -1.987  -1.757  1.00  0.00           H  
HETATM   39  H4  UNL     1       0.495   0.270  -2.257  1.00  0.00           H  
HETATM   40  H5  UNL     1      -0.090   2.015  -0.595  1.00  0.00           H  
HETATM   41  H6  UNL     1      -0.628   0.692   0.506  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.875  -0.710   1.654  1.00  0.00           H  
HETATM   43  H8  UNL     1       5.025   3.139  -2.345  1.00  0.00           H  
HETATM   44  H9  UNL     1       4.026   1.723  -2.758  1.00  0.00           H  
HETATM   45  H10 UNL     1       2.352   1.949  -1.312  1.00  0.00           H  
HETATM   46  H11 UNL     1       6.600  -0.605  -0.245  1.00  0.00           H  
HETATM   47  H12 UNL     1       6.731  -1.824   1.051  1.00  0.00           H  
HETATM   48  H13 UNL     1       7.884  -0.417   2.531  1.00  0.00           H  
HETATM   49  H14 UNL     1       7.637   1.067   1.588  1.00  0.00           H  
HETATM   50  H15 UNL     1       9.839   0.164   1.197  1.00  0.00           H  
HETATM   51  H16 UNL     1       9.173  -1.454   0.735  1.00  0.00           H  
HETATM   52  H17 UNL     1       8.488  -0.690  -1.099  1.00  0.00           H  
HETATM   53  H18 UNL     1       4.775   0.057   3.453  1.00  0.00           H  
HETATM   54  H19 UNL     1       5.581  -1.596   3.236  1.00  0.00           H  
HETATM   55  H20 UNL     1       3.698  -2.431   2.178  1.00  0.00           H  
HETATM   56  H21 UNL     1       2.946  -1.347   3.470  1.00  0.00           H  
HETATM   57  H22 UNL     1      -1.469   0.479  -3.129  1.00  0.00           H  
HETATM   58  H23 UNL     1      -3.502   0.987  -2.212  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.820   1.106  -0.574  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.459  -1.560  -2.082  1.00  0.00           H  
HETATM   61  H26 UNL     1      -2.743  -1.452  -0.477  1.00  0.00           H  
HETATM   62  H27 UNL     1      -5.226   0.025  -3.201  1.00  0.00           H  
HETATM   63  H28 UNL     1      -7.393   0.758  -3.975  1.00  0.00           H  
HETATM   64  H29 UNL     1      -9.324   0.724  -2.483  1.00  0.00           H  
HETATM   65  H30 UNL     1      -9.102  -0.039  -0.235  1.00  0.00           H  
HETATM   66  H31 UNL     1      -6.992  -1.619   2.871  1.00  0.00           H  
HETATM   67  H32 UNL     1      -8.441  -1.606   1.866  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   20   39
CONECT    3    4   40   41
CONECT    4    5    5   12
CONECT    5    6   42
CONECT    6    7    7   19
CONECT    7    8   13
CONECT    8    9   12   12
CONECT    9   10   11   11
CONECT   10   43   44
CONECT   12   45
CONECT   13   14   18
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   52
CONECT   18   19   53   54
CONECT   19   55   56
CONECT   20   21   57
CONECT   21   22   58   59
CONECT   22   23   60   61
CONECT   23   24
CONECT   24   25   25   29
CONECT   25   26   62
CONECT   26   27   27   63
CONECT   27   28   64
CONECT   28   29   29   65
CONECT   29   30
CONECT   30   31
CONECT   31   32   66   67
CONECT   32   33   34   35
END

HMDB0258291
     RDKit          3D
Silodosin
 67 69  0  0  0  0  0  0  0  0999 V2000
   -0.2531   -1.3819   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    0.0551   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    0.9540   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    0.6554    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -0.2277    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -0.5040    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    0.0842    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284    0.9651   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    1.6827   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    2.2324   -2.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181    1.8590   -0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    1.2427   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771   -0.4555    1.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -0.7121    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993   -0.0105    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9926   -0.3527    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8260    0.0683   -0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198   -0.8296    2.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -1.4145    2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    0.4006   -2.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    0.4355   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -0.8804   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903   -0.8277   -0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651   -0.4093   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282    0.0104   -2.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2549    0.4166   -2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3463    0.4055   -2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1867   -0.0242   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9891   -0.4324   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954   -0.8538    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5123   -0.9874    2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9744    0.2969    2.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7742    1.0957    1.9620 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8591    1.0378    3.1216 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6609   -0.0112    3.8795 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -1.4608   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -1.7847   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -1.9867   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    0.2704   -2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898    2.0152   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    0.6920    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -0.7103    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    3.1387   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    1.7234   -2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    1.9493   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -0.6052   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -1.8243    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8836   -0.4168    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    1.0665    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8389    0.1639    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1735   -1.4536    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881   -0.6905   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    0.0573    3.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -1.5961    3.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982   -2.4312    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -1.3468    3.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    0.4794   -3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015    0.9867   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196    1.1056   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595   -1.5599   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -1.4521   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257    0.0248   -3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930    0.7576   -3.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3243    0.7237   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1020   -0.0391   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9916   -1.6191    2.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4408   -1.6057    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 12  4  1  0
 29 24  1  0
 19  6  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  5 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 31 66  1  0
 31 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3-Hydroxypropyl)-5-[2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1H-indole-7-carboximidate	Generator

Chemical Formula

C₂₅H₃₂F₃N₃O₄

Average Molecular Weight

495.543

Monoisotopic Molecular Weight

495.234491011

IUPAC Name

1-(3-hydroxypropyl)-5-[2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1H-indole-7-carboxamide

Traditional Name

1-(3-hydroxypropyl)-5-[2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydroindole-7-carboxamide

CAS Registry Number

Not Available

SMILES

CC(CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F

InChI Identifier

InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)

InChI Key

PNCPYILNMDWPEY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxamides and derivatives

Alternative Parents

Substituents

Indolecarboxamide derivative
Phenoxy compound
Phenol ether
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Vinylogous amide
1,3-aminoalcohol
Tertiary amine
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Azacycle
Alkanolamine
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Ether
Alcohol
Organic oxygen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary alcohol
Amine
Alkyl halide
Alkyl fluoride
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.96	ALOGPS
logP	3.05	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.87	ChemAxon
pKa (Strongest Basic)	9.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	97.05 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	128.92 m³·mol⁻¹	ChemAxon
Polarizability	51.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	204.609	30932474
DeepCCS	[M-H]-	202.251	30932474
DeepCCS	[M-2H]-	235.447	30932474
DeepCCS	[M+Na]+	210.702	30932474
AllCCS	[M+H]+	215.1	32859911
AllCCS	[M+H-H2O]+	213.3	32859911
AllCCS	[M+NH4]+	216.7	32859911
AllCCS	[M+Na]+	217.1	32859911
AllCCS	[M-H]-	210.2	32859911
AllCCS	[M+Na-2H]-	211.6	32859911
AllCCS	[M+HCOO]-	213.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Silodosin	CC(CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F	4005.7	Standard polar	33892256
Silodosin	CC(CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F	3710.0	Standard non polar	33892256
Silodosin	CC(CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F	3637.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Silodosin,2TMS,isomer #1	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C)=C1)N(CCCO[Si](C)(C)C)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	3455.7	Semi standard non polar	33892256
Silodosin,2TMS,isomer #1	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C)=C1)N(CCCO[Si](C)(C)C)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	3464.3	Standard non polar	33892256
Silodosin,2TMS,isomer #1	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C)=C1)N(CCCO[Si](C)(C)C)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	4003.3	Standard polar	33892256
Silodosin,2TMS,isomer #2	CC(CC1=CC2=C(C(C(N)=O)=C1)N(CCCO[Si](C)(C)C)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C	3551.5	Semi standard non polar	33892256
Silodosin,2TMS,isomer #2	CC(CC1=CC2=C(C(C(N)=O)=C1)N(CCCO[Si](C)(C)C)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C	3330.6	Standard non polar	33892256
Silodosin,2TMS,isomer #2	CC(CC1=CC2=C(C(C(N)=O)=C1)N(CCCO[Si](C)(C)C)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C	4375.8	Standard polar	33892256
Silodosin,2TMS,isomer #3	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCCO)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	3497.8	Semi standard non polar	33892256
Silodosin,2TMS,isomer #3	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCCO)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	3475.1	Standard non polar	33892256
Silodosin,2TMS,isomer #3	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCCO)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	4070.2	Standard polar	33892256
Silodosin,2TMS,isomer #4	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C)=C1)N(CCCO)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C	3595.7	Semi standard non polar	33892256
Silodosin,2TMS,isomer #4	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C)=C1)N(CCCO)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C	3458.5	Standard non polar	33892256
Silodosin,2TMS,isomer #4	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C)=C1)N(CCCO)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C	4163.5	Standard polar	33892256
Silodosin,3TMS,isomer #1	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCCO[Si](C)(C)C)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	3518.4	Semi standard non polar	33892256
Silodosin,3TMS,isomer #1	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCCO[Si](C)(C)C)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	3484.6	Standard non polar	33892256
Silodosin,3TMS,isomer #1	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCCO[Si](C)(C)C)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	3823.1	Standard polar	33892256
Silodosin,3TMS,isomer #2	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C)=C1)N(CCCO[Si](C)(C)C)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C	3616.7	Semi standard non polar	33892256
Silodosin,3TMS,isomer #2	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C)=C1)N(CCCO[Si](C)(C)C)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C	3479.3	Standard non polar	33892256
Silodosin,3TMS,isomer #2	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C)=C1)N(CCCO[Si](C)(C)C)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C	3899.7	Standard polar	33892256
Silodosin,3TMS,isomer #3	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCCO)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C	3645.6	Semi standard non polar	33892256
Silodosin,3TMS,isomer #3	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCCO)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C	3511.8	Standard non polar	33892256
Silodosin,3TMS,isomer #3	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCCO)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C	3967.1	Standard polar	33892256
Silodosin,4TMS,isomer #1	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCCO[Si](C)(C)C)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C	3659.6	Semi standard non polar	33892256
Silodosin,4TMS,isomer #1	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCCO[Si](C)(C)C)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C	3492.5	Standard non polar	33892256
Silodosin,4TMS,isomer #1	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCCO[Si](C)(C)C)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C	3763.4	Standard polar	33892256
Silodosin,2TBDMS,isomer #1	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCCO[Si](C)(C)C(C)(C)C)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	3772.7	Semi standard non polar	33892256
Silodosin,2TBDMS,isomer #1	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCCO[Si](C)(C)C(C)(C)C)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	3803.4	Standard non polar	33892256
Silodosin,2TBDMS,isomer #1	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCCO[Si](C)(C)C(C)(C)C)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	4121.9	Standard polar	33892256
Silodosin,2TBDMS,isomer #2	CC(CC1=CC2=C(C(C(N)=O)=C1)N(CCCO[Si](C)(C)C(C)(C)C)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C(C)(C)C	3939.4	Semi standard non polar	33892256
Silodosin,2TBDMS,isomer #2	CC(CC1=CC2=C(C(C(N)=O)=C1)N(CCCO[Si](C)(C)C(C)(C)C)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C(C)(C)C	3675.5	Standard non polar	33892256
Silodosin,2TBDMS,isomer #2	CC(CC1=CC2=C(C(C(N)=O)=C1)N(CCCO[Si](C)(C)C(C)(C)C)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C(C)(C)C	4426.3	Standard polar	33892256
Silodosin,2TBDMS,isomer #3	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCCO)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	3833.3	Semi standard non polar	33892256
Silodosin,2TBDMS,isomer #3	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCCO)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	3801.7	Standard non polar	33892256
Silodosin,2TBDMS,isomer #3	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCCO)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	4135.3	Standard polar	33892256
Silodosin,2TBDMS,isomer #4	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCCO)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C(C)(C)C	3942.3	Semi standard non polar	33892256
Silodosin,2TBDMS,isomer #4	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCCO)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C(C)(C)C	3789.6	Standard non polar	33892256
Silodosin,2TBDMS,isomer #4	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCCO)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C(C)(C)C	4255.8	Standard polar	33892256
Silodosin,3TBDMS,isomer #1	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCCO[Si](C)(C)C(C)(C)C)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	3973.0	Semi standard non polar	33892256
Silodosin,3TBDMS,isomer #1	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCCO[Si](C)(C)C(C)(C)C)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	3960.6	Standard non polar	33892256
Silodosin,3TBDMS,isomer #1	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCCO[Si](C)(C)C(C)(C)C)CC2)NCCOC1=CC=CC=C1OCC(F)(F)F	3975.2	Standard polar	33892256
Silodosin,3TBDMS,isomer #2	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCCO[Si](C)(C)C(C)(C)C)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C(C)(C)C	4105.3	Semi standard non polar	33892256
Silodosin,3TBDMS,isomer #2	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCCO[Si](C)(C)C(C)(C)C)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C(C)(C)C	3951.7	Standard non polar	33892256
Silodosin,3TBDMS,isomer #2	CC(CC1=CC2=C(C(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCCO[Si](C)(C)C(C)(C)C)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C(C)(C)C	4084.7	Standard polar	33892256
Silodosin,3TBDMS,isomer #3	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCCO)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C(C)(C)C	4159.8	Semi standard non polar	33892256
Silodosin,3TBDMS,isomer #3	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCCO)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C(C)(C)C	3978.7	Standard non polar	33892256
Silodosin,3TBDMS,isomer #3	CC(CC1=CC2=C(C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCCO)CC2)N(CCOC1=CC=CC=C1OCC(F)(F)F)[Si](C)(C)C(C)(C)C	4088.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Silodosin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-1490400000-8351bf3d57efe4dbaf38	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silodosin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silodosin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silodosin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silodosin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silodosin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silodosin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silodosin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8067637

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9891967

PDB ID

Not Available

ChEBI ID

Not Available

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)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Silodosin (HMDB0258291)

MOL for HMDB0258291 (Silodosin)

3D MOL for HMDB0258291 (Silodosin)

3D SDF for HMDB0258291 (Silodosin)

3D-SDF for HMDB0258291 (Silodosin)

PDB for HMDB0258291 (Silodosin)

3D PDB for HMDB0258291 (Silodosin)

SMILES for HMDB0258291 (Silodosin)

INCHI for HMDB0258291 (Silodosin)

Structure for HMDB0258291 (Silodosin)

3D Structure for HMDB0258291 (Silodosin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra