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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:40:16 UTC

Update Date

2021-09-26 23:07:16 UTC

HMDB ID

HMDB0253810

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

Description

N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. Based on a literature review a significant number of articles have been published on N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (e)-n-(2-(((3-(4-chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-n-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide 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


  Mrv1652309112114402D          

 34 36  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    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
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
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 18 19  2  0  0  0  0
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 19 20  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0253810
     RDKit          3D
(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxy...
 63 65  0  0  0  0  0  0  0  0999 V2000
   -6.9130    3.4485    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6015    3.3357   -0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065    2.1015   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    2.1249   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703    0.9368   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9146   -1.7529   -1.3793 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.0224   -1.4963   -2.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -2.7112   -1.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -2.4831   -0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -2.8684    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -1.9821    2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -0.6982    2.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -2.7947   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -4.0886   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -4.5365   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616   -3.6614   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -2.3830    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.9697    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -0.5987    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.1435    0.8037 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    1.4333    1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    0.5225   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    1.2187   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.7667   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.4157   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    2.5933   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813    3.1997    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1950    2.6143   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    3.3770   -0.3882 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0180    1.4255   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    0.8461   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6726    0.9127   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1225   -4.7622   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -5.5453   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -3.9752   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -1.7397    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -0.5957    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8182    1.7508    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    2.1954    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
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 23 24  1  0
 24 25  2  3
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 29 30  1  0
 29 31  1  0
 31 32  2  0
  6 33  1  0
 33 34  2  0
 34  3  1  0
 19 14  1  0
 32 26  1  0
  1 35  1  0
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  1 37  1  0
  4 38  1  0
  5 39  1  0
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 33 62  1  0
 34 63  1  0
M  END


  Mrv1652309112114402D          

 34 36  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253810

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N(CCO)C1=CC=CC=C1CN(C)CC=CC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3

> <INCHI_KEY>
LLLQTDSSHZREGW-UHFFFAOYSA-N

> <FORMULA>
C26H29ClN2O4S

> <MOLECULAR_WEIGHT>
501.04

> <EXACT_MASS>
500.1536563

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
52.982132536252415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-({[3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.716644122000001

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.5274955040022

> <JCHEM_PKA_STRONGEST_BASIC>
7.896339093915364

> <JCHEM_POLAR_SURFACE_AREA>
70.08

> <JCHEM_REFRACTIVITY>
138.82109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-({[3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253810
     RDKit          3D
(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxy...
 63 65  0  0  0  0  0  0  0  0999 V2000
   -6.9130    3.4485    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6015    3.3357   -0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065    2.1015   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    2.1249   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703    0.9368   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071   -0.2707   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -1.7529   -1.3793 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.0224   -1.4963   -2.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -2.7112   -1.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -2.4831   -0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -2.8684    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -1.9821    2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -0.6982    2.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -2.7947   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -4.0886   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -4.5365   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616   -3.6614   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -2.3830    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.9697    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -0.5987    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.1435    0.8037 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    1.4333    1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    0.5225   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    1.2187   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.7667   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.4157   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    2.5933   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813    3.1997    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1950    2.6143   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    3.3770   -0.3882 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0180    1.4255   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    0.8461   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098   -0.2512   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726    0.9127   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6329    3.2962   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355    2.6899    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0406    4.4921    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    3.0804   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    1.0362   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -2.9661    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -3.9427    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -2.4495    3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -2.0421    2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -0.6353    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -4.7622   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -5.5453   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -3.9752   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -1.7397    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -0.5957    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -0.0046   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969    1.2756    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    1.7508    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    2.1954    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018   -0.2249   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    1.3466   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    2.1366    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -0.1749   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    3.1044    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023    4.1338    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9131    0.9991   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667   -0.0949   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796   -1.1730   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6849    0.9192    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
  6 33  1  0
 33 34  2  0
 34  3  1  0
 19 14  1  0
 32 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 27 58  1  0
 28 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  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  -9.240   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334  -8.470   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       4.001 -17.710   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   20   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0253810
HETATM    1  C1  UNL     1      -6.913   3.448   0.409  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.602   3.336  -0.067  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.007   2.102  -0.362  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.709   2.125  -0.824  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.070   0.937  -1.131  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.707  -0.271  -0.983  1.00  0.00           C  
HETATM    7  S1  UNL     1      -2.915  -1.753  -1.379  1.00  0.00           S  
HETATM    8  O2  UNL     1      -2.022  -1.496  -2.559  1.00  0.00           O  
HETATM    9  O3  UNL     1      -3.990  -2.711  -1.880  1.00  0.00           O  
HETATM   10  N1  UNL     1      -2.053  -2.483  -0.073  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.812  -2.868   1.084  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.762  -1.982   2.277  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.191  -0.698   2.063  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.662  -2.795  -0.173  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.322  -4.089  -0.605  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.958  -4.536  -0.714  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.962  -3.661  -0.378  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.716  -2.383   0.052  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.379  -1.970   0.145  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.141  -0.599   0.591  1.00  0.00           C  
HETATM   21  N2  UNL     1       1.387   0.143   0.804  1.00  0.00           N  
HETATM   22  C15 UNL     1       1.066   1.433   1.430  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.961   0.523  -0.489  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.257   1.219  -0.337  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.368   0.767  -0.849  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.662   1.416  -0.726  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.833   2.593  -0.047  1.00  0.00           C  
HETATM   28  C21 UNL     1       7.081   3.200   0.062  1.00  0.00           C  
HETATM   29  C22 UNL     1       8.195   2.614  -0.525  1.00  0.00           C  
HETATM   30 CL1  UNL     1       9.766   3.377  -0.388  1.00  0.00          CL  
HETATM   31  C23 UNL     1       8.018   1.425  -1.210  1.00  0.00           C  
HETATM   32  C24 UNL     1       6.771   0.846  -1.302  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.010  -0.251  -0.517  1.00  0.00           C  
HETATM   34  C26 UNL     1      -5.673   0.913  -0.203  1.00  0.00           C  
HETATM   35  H1  UNL     1      -7.633   3.296  -0.421  1.00  0.00           H  
HETATM   36  H2  UNL     1      -7.136   2.690   1.175  1.00  0.00           H  
HETATM   37  H3  UNL     1      -7.041   4.492   0.798  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.197   3.080  -0.943  1.00  0.00           H  
HETATM   39  H5  UNL     1      -2.055   1.036  -1.495  1.00  0.00           H  
HETATM   40  H6  UNL     1      -3.904  -2.966   0.790  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.544  -3.943   1.365  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.485  -2.449   3.038  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.750  -2.042   2.771  1.00  0.00           H  
HETATM   44  H10 UNL     1      -4.165  -0.635   2.234  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.123  -4.762  -0.865  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.214  -5.545  -1.052  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.995  -3.975  -0.449  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.549  -1.740   0.323  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.461  -0.596   1.510  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.412  -0.005  -0.162  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.097   1.276   1.963  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.818   1.751   2.148  1.00  0.00           H  
HETATM   53  H19 UNL     1       0.881   2.195   0.664  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.902  -0.225  -1.265  1.00  0.00           H  
HETATM   55  H21 UNL     1       1.257   1.347  -0.850  1.00  0.00           H  
HETATM   56  H22 UNL     1       3.259   2.137   0.225  1.00  0.00           H  
HETATM   57  H23 UNL     1       4.289  -0.175  -1.409  1.00  0.00           H  
HETATM   58  H24 UNL     1       5.025   3.104   0.432  1.00  0.00           H  
HETATM   59  H25 UNL     1       7.202   4.134   0.604  1.00  0.00           H  
HETATM   60  H26 UNL     1       8.913   0.999  -1.655  1.00  0.00           H  
HETATM   61  H27 UNL     1       6.667  -0.095  -1.852  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.580  -1.173  -0.374  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.685   0.919   0.159  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   38
CONECT    5    6    6   39
CONECT    6    7   33
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   14
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   44
CONECT   14   15   15   19
CONECT   15   16   45
CONECT   16   17   17   46
CONECT   17   18   47
CONECT   18   19   19   48
CONECT   19   20
CONECT   20   21   49   50
CONECT   21   22   23
CONECT   22   51   52   53
CONECT   23   24   54   55
CONECT   24   25   25   56
CONECT   25   26   57
CONECT   26   27   27   32
CONECT   27   28   58
CONECT   28   29   29   59
CONECT   29   30   31
CONECT   31   32   32   60
CONECT   32   61
CONECT   33   34   34   62
CONECT   34   63
END

HMDB0253810
     RDKit          3D
(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxy...
 63 65  0  0  0  0  0  0  0  0999 V2000
   -6.9130    3.4485    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6015    3.3357   -0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065    2.1015   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    2.1249   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703    0.9368   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071   -0.2707   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -1.7529   -1.3793 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.0224   -1.4963   -2.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -2.7112   -1.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -2.4831   -0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -2.8684    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -1.9821    2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -0.6982    2.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -2.7947   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -4.0886   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -4.5365   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616   -3.6614   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -2.3830    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.9697    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -0.5987    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.1435    0.8037 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    1.4333    1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    0.5225   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    1.2187   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.7667   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.4157   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    2.5933   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813    3.1997    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1950    2.6143   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    3.3770   -0.3882 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0180    1.4255   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    0.8461   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098   -0.2512   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726    0.9127   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6329    3.2962   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355    2.6899    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0406    4.4921    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    3.0804   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    1.0362   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -2.9661    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -3.9427    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -2.4495    3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -2.0421    2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -0.6353    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -4.7622   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -5.5453   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -3.9752   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -1.7397    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -0.5957    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -0.0046   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969    1.2756    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    1.7508    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    2.1954    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018   -0.2249   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    1.3466   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    2.1366    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -0.1749   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    3.1044    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023    4.1338    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9131    0.9991   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667   -0.0949   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796   -1.1730   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6849    0.9192    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
  6 33  1  0
 33 34  2  0
 34  3  1  0
 19 14  1  0
 32 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 27 58  1  0
 28 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[2-[[3-(4-Chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulphonamide	Generator
(e)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulphonamide	Generator

Chemical Formula

C₂₆H₂₉ClN₂O₄S

Average Molecular Weight

501.04

Monoisotopic Molecular Weight

500.1536563

IUPAC Name

N-[2-({[3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide

Traditional Name

N-[2-({[3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N(CCO)C1=CC=CC=C1CN(C)CC=CC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3

InChI Key

LLLQTDSSHZREGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Sulfanilides

Direct Parent

Sulfanilides

Alternative Parents

Substituents

Benzenesulfonamide
Sulfanilide
Benzenesulfonyl group
Anisole
Benzylamine
Phenol ether
Phenylmethylamine
Styrene
Phenoxy compound
Methoxybenzene
Aralkylamine
Alkyl aryl ether
Chlorobenzene
Halobenzene
Organosulfonic acid amide
Aryl chloride
Aryl halide
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Tertiary amine
Tertiary aliphatic amine
Alkanolamine
Ether
Organic oxide
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organosulfur compound
Amine
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.38	ALOGPS
logP	4.72	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	15.53	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	70.08 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	138.82 m³·mol⁻¹	ChemAxon
Polarizability	52.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	214.794	30932474
DeepCCS	[M-H]-	212.398	30932474
DeepCCS	[M-2H]-	245.282	30932474
DeepCCS	[M+Na]+	220.706	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide	COC1=CC=C(C=C1)S(=O)(=O)N(CCO)C1=CC=CC=C1CN(C)CC=CC1=CC=C(Cl)C=C1	6147.0	Standard polar	33892256
(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide	COC1=CC=C(C=C1)S(=O)(=O)N(CCO)C1=CC=CC=C1CN(C)CC=CC1=CC=C(Cl)C=C1	4062.0	Standard non polar	33892256
(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide	COC1=CC=C(C=C1)S(=O)(=O)N(CCO)C1=CC=CC=C1CN(C)CC=CC1=CC=C(Cl)C=C1	4002.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide 10V, Positive-QTOF	splash10-0udi-0000090000-f4b54eb93002c2afcda1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide 20V, Positive-QTOF	splash10-0udi-0923020000-bda8ce5cac712c267fc8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide 40V, Positive-QTOF	splash10-0udi-0921000000-c1bfd72f1483ce9d4452	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide 10V, Negative-QTOF	splash10-0002-0200900000-8e38afedd1c91b6ace11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide 20V, Negative-QTOF	splash10-0btj-0167900000-eb3281112ad18ff105b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide 40V, Negative-QTOF	splash10-01qi-8952100000-7142cf5cff5dbc9ac0d5	2021-10-12	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

3705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3837

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 (E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (HMDB0253810)

MOL for HMDB0253810 ((E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide)

3D MOL for HMDB0253810 ((E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide)

3D SDF for HMDB0253810 ((E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide)

3D-SDF for HMDB0253810 ((E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide)

PDB for HMDB0253810 ((E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide)

3D PDB for HMDB0253810 ((E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide)

SMILES for HMDB0253810 ((E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide)

INCHI for HMDB0253810 ((E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide)

Structure for HMDB0253810 ((E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide)

3D Structure for HMDB0253810 ((E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra