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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:20:43 UTC

Update Date

2021-09-26 23:05:03 UTC

HMDB ID

HMDB0252456

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Foropafant

Description

Foropafant belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review very few articles have been published on Foropafant. This compound has been identified in human blood as reported by (PMID: 31557052 ). Foropafant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Foropafant 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

  Mrv1652309112112212D          

 33 35  0  0  0  0            999 V2000
    2.5431    3.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    3.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    4.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    3.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539    2.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979    1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    0.4849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 N   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   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4593    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099    3.5306    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
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  4  5  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
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 25 30  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END

HMDB0252456
     RDKit          3D
Foropafant
 73 75  0  0  0  0  0  0  0  0999 V2000
    6.4975    1.1867   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312    1.5125    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    0.9385    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    1.0124   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -0.3235   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3504   -2.2673   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9530   -1.1217    0.5023 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9825   -3.4492   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2813    1.6155    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2113    2.4679   -2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    1.9044   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5869   -0.6159   -3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33  4  1  0
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M  END

  Mrv1652309112112212D          

 33 35  0  0  0  0            999 V2000
    2.5431    3.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    3.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    4.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    3.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539    2.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979    1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    0.4849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252456

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC(C(C)C)=C(C2=CSC(=N2)N(CCN(C)C)CC2=CN=CC=C2)C(=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H40N4S/c1-19(2)23-14-24(20(3)4)27(25(15-23)21(5)6)26-18-33-28(30-26)32(13-12-31(7)8)17-22-10-9-11-29-16-22/h9-11,14-16,18-21H,12-13,17H2,1-8H3

> <INCHI_KEY>
VVBFISAUNSXQGZ-UHFFFAOYSA-N

> <FORMULA>
C28H40N4S

> <MOLECULAR_WEIGHT>
464.72

> <EXACT_MASS>
464.297368478

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.11517084433524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-N-[(pyridin-3-yl)methyl]-4-[2,4,6-tris(propan-2-yl)phenyl]-1,3-thiazol-2-amine

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
7.717880812333333

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.598621037214405

> <JCHEM_POLAR_SURFACE_AREA>
32.260000000000005

> <JCHEM_REFRACTIVITY>
142.97969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)-4-(2,4,6-triisopropylphenyl)-1,3-thiazol-2-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252456
     RDKit          3D
Foropafant
 73 75  0  0  0  0  0  0  0  0999 V2000
    6.4975    1.1867   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312    1.5125    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    0.9385    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    1.0124   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -0.3235   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -0.8196   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -2.2673   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -3.1005   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -2.6574    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549    0.1136   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -0.3578   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -0.6742   -2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -1.1532   -2.0926 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560   -0.9319   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530   -1.1217    0.5023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -1.5976    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943   -1.9135   -1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635   -2.3797   -1.7004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5402   -1.2273   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825   -3.4492   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -0.8083    1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    0.5985    2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    1.6155    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    2.9311    2.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    3.2647    2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    2.2465    2.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    0.9622    2.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -0.4954   -0.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    1.4685   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    2.4119   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.7986   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    2.4679   -2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    1.9044   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829    2.0364   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4951    1.0502   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    0.2370   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    2.6164    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8842    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    1.6505    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725   -0.0744    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221   -1.0188   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -2.4370   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -4.0791   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -2.6686   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067   -3.3501    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -3.5235    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -3.0127    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -1.8344    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -0.6159   -3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -0.9476    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -2.5585    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -1.0292   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -2.6920   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9590   -1.2031   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0154   -0.2626   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3426   -1.3082   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7714   -4.0635   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899   -4.1090   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3259   -3.0773    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -1.5284    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223   -0.9582    2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974    1.3536    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329    3.7433    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    4.3048    2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    0.1591    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    2.1344   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    3.8091    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    4.1313   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    4.5208   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    3.5466   -2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    2.0964   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    1.9776   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    2.9453   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 14 28  2  0
 10 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 29 33  2  0
 33  4  1  0
 28 11  1  0
 27 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 12 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 27 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  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       4.747   7.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.279   7.353   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.905   8.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.184   6.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.715   6.268   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.621   5.023   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.994   3.616   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.463   3.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.557   4.701   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.836   2.048   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.305   1.887   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.741   0.802   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.899   2.370   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.439   2.370   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      11.915   0.905   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.424   0.905   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      10.669  -1.540   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      13.337  -6.160   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.152   5.184   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.057   3.938   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.779   6.590   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   31                                                  
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   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31    6   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0252456
HETATM    1  C1  UNL     1       6.498   1.187  -0.888  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.531   1.512   0.235  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.066   0.939   1.525  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.169   1.012  -0.081  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.907  -0.324  -0.208  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.647  -0.820  -0.505  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.350  -2.267  -0.642  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.615  -3.100  -0.611  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.500  -2.657   0.557  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.655   0.114  -0.667  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.272  -0.358  -0.982  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.063  -0.674  -2.280  1.00  0.00           C  
HETATM   13  S1  UNL     1      -1.690  -1.153  -2.093  1.00  0.00           S  
HETATM   14  C13 UNL     1      -1.856  -0.932  -0.416  1.00  0.00           C  
HETATM   15  N1  UNL     1      -2.953  -1.122   0.502  1.00  0.00           N  
HETATM   16  C14 UNL     1      -4.213  -1.598   0.048  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.294  -1.913  -1.412  1.00  0.00           C  
HETATM   18  N2  UNL     1      -5.663  -2.380  -1.700  1.00  0.00           N  
HETATM   19  C16 UNL     1      -6.540  -1.227  -1.525  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.983  -3.449  -0.783  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.753  -0.808   1.916  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.360   0.598   2.140  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.281   1.615   1.997  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.924   2.931   2.207  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.633   3.265   2.567  1.00  0.00           C  
HETATM   26  N3  UNL     1      -0.766   2.246   2.696  1.00  0.00           N  
HETATM   27  C23 UNL     1      -1.075   0.962   2.501  1.00  0.00           C  
HETATM   28  N4  UNL     1      -0.636  -0.495  -0.081  1.00  0.00           N  
HETATM   29  C24 UNL     1       1.831   1.469  -0.557  1.00  0.00           C  
HETATM   30  C25 UNL     1       0.702   2.412  -0.748  1.00  0.00           C  
HETATM   31  C26 UNL     1       1.214   3.799  -0.357  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.211   2.468  -2.158  1.00  0.00           C  
HETATM   33  C28 UNL     1       3.106   1.904  -0.261  1.00  0.00           C  
HETATM   34  H1  UNL     1       6.583   2.036  -1.594  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.495   1.050  -0.434  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.232   0.237  -1.396  1.00  0.00           H  
HETATM   37  H4  UNL     1       5.476   2.616   0.296  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.222   0.884   2.263  1.00  0.00           H  
HETATM   39  H6  UNL     1       6.841   1.650   1.898  1.00  0.00           H  
HETATM   40  H7  UNL     1       6.472  -0.074   1.392  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.722  -1.019  -0.071  1.00  0.00           H  
HETATM   42  H9  UNL     1       1.843  -2.437  -1.591  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.337  -4.079  -1.093  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.408  -2.669  -1.225  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.907  -3.350   0.417  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.966  -3.524   1.086  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.520  -3.013   0.187  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.387  -1.834   1.288  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.587  -0.616  -3.172  1.00  0.00           H  
HETATM   50  H17 UNL     1      -5.065  -0.948   0.381  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.402  -2.559   0.632  1.00  0.00           H  
HETATM   52  H19 UNL     1      -4.158  -1.029  -2.054  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.566  -2.692  -1.680  1.00  0.00           H  
HETATM   54  H21 UNL     1      -6.959  -1.203  -0.498  1.00  0.00           H  
HETATM   55  H22 UNL     1      -6.015  -0.263  -1.690  1.00  0.00           H  
HETATM   56  H23 UNL     1      -7.343  -1.308  -2.280  1.00  0.00           H  
HETATM   57  H24 UNL     1      -6.771  -4.063  -1.281  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.090  -4.109  -0.712  1.00  0.00           H  
HETATM   59  H26 UNL     1      -6.326  -3.077   0.200  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.053  -1.528   2.353  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.722  -0.958   2.431  1.00  0.00           H  
HETATM   62  H29 UNL     1      -4.297   1.354   1.713  1.00  0.00           H  
HETATM   63  H30 UNL     1      -3.633   3.743   2.099  1.00  0.00           H  
HETATM   64  H31 UNL     1      -1.368   4.305   2.728  1.00  0.00           H  
HETATM   65  H32 UNL     1      -0.364   0.159   2.613  1.00  0.00           H  
HETATM   66  H33 UNL     1      -0.150   2.134  -0.074  1.00  0.00           H  
HETATM   67  H34 UNL     1       1.692   3.809   0.642  1.00  0.00           H  
HETATM   68  H35 UNL     1       1.974   4.131  -1.087  1.00  0.00           H  
HETATM   69  H36 UNL     1       0.367   4.521  -0.287  1.00  0.00           H  
HETATM   70  H37 UNL     1       0.213   3.547  -2.479  1.00  0.00           H  
HETATM   71  H38 UNL     1      -0.828   2.096  -2.282  1.00  0.00           H  
HETATM   72  H39 UNL     1       0.955   1.978  -2.803  1.00  0.00           H  
HETATM   73  H40 UNL     1       3.322   2.945  -0.160  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5    5   33
CONECT    5    6   41
CONECT    6    7   10   10
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   46   47   48
CONECT   10   11   29
CONECT   11   12   12   28
CONECT   12   13   49
CONECT   13   14
CONECT   14   15   28   28
CONECT   15   16   21
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   20
CONECT   19   54   55   56
CONECT   20   57   58   59
CONECT   21   22   60   61
CONECT   22   23   23   27
CONECT   23   24   62
CONECT   24   25   25   63
CONECT   25   26   64
CONECT   26   27   27
CONECT   27   65
CONECT   29   30   33   33
CONECT   30   31   32   66
CONECT   31   67   68   69
CONECT   32   70   71   72
CONECT   33   73
END

HMDB0252456
     RDKit          3D
Foropafant
 73 75  0  0  0  0  0  0  0  0999 V2000
    6.4975    1.1867   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312    1.5125    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    0.9385    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    1.0124   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -0.3235   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -0.8196   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -2.2673   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -3.1005   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -2.6574    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549    0.1136   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -0.3578   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -0.6742   -2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -1.1532   -2.0926 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560   -0.9319   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530   -1.1217    0.5023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -1.5976    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943   -1.9135   -1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635   -2.3797   -1.7004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5402   -1.2273   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825   -3.4492   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -0.8083    1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    0.5985    2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    1.6155    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    2.9311    2.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    3.2647    2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    2.2465    2.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    0.9622    2.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -0.4954   -0.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    1.4685   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    2.4119   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.7986   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    2.4679   -2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    1.9044   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829    2.0364   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4951    1.0502   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    0.2370   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    2.6164    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8842    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    1.6505    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725   -0.0744    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221   -1.0188   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -2.4370   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -4.0791   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -2.6686   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067   -3.3501    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -3.5235    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -3.0127    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -1.8344    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -0.6159   -3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -0.9476    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -2.5585    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -1.0292   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -2.6920   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9590   -1.2031   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0154   -0.2626   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3426   -1.3082   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7714   -4.0635   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899   -4.1090   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3259   -3.0773    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -1.5284    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223   -0.9582    2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974    1.3536    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329    3.7433    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    4.3048    2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    0.1591    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    2.1344   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    3.8091    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    4.1313   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    4.5208   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    3.5466   -2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    2.0964   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    1.9776   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    2.9453   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 14 28  2  0
 10 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 29 33  2  0
 33  4  1  0
 28 11  1  0
 27 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 12 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 27 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2-Dimethylaminoethyl)-N-(3-pyridinylmethyl)(4-(2,4,6-triisopropylphenyl)thiazol-2-yl)amine	HMDB

Chemical Formula

C₂₈H₄₀N₄S

Average Molecular Weight

464.72

Monoisotopic Molecular Weight

464.297368478

IUPAC Name

N-[2-(dimethylamino)ethyl]-N-[(pyridin-3-yl)methyl]-4-[2,4,6-tris(propan-2-yl)phenyl]-1,3-thiazol-2-amine

Traditional Name

N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)-4-(2,4,6-triisopropylphenyl)-1,3-thiazol-2-amine

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC(C(C)C)=C(C2=CSC(=N2)N(CCN(C)C)CC2=CN=CC=C2)C(=C1)C(C)C

InChI Identifier

InChI=1S/C28H40N4S/c1-19(2)23-14-24(20(3)4)27(25(15-23)21(5)6)26-18-33-28(30-26)32(13-12-31(7)8)17-22-10-9-11-29-16-22/h9-11,14-16,18-21H,12-13,17H2,1-8H3

InChI Key

VVBFISAUNSXQGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Cumene
Phenylpropane
Dialkylarylamine
2,4-disubstituted 1,3-thiazole
Monocyclic benzene moiety
1,3-thiazol-2-amine
Pyridine
Benzenoid
Heteroaromatic compound
Azole
Thiazole
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Amine
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	6.38	ALOGPS
logP	7.72	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	8.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.26 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	142.98 m³·mol⁻¹	ChemAxon
Polarizability	56.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	212.193	30932474
DeepCCS	[M-H]-	209.835	30932474
DeepCCS	[M-2H]-	242.719	30932474
DeepCCS	[M+Na]+	218.504	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Foropafant	CC(C)C1=CC(C(C)C)=C(C2=CSC(=N2)N(CCN(C)C)CC2=CN=CC=C2)C(=C1)C(C)C	3624.9	Standard polar	33892256
Foropafant	CC(C)C1=CC(C(C)C)=C(C2=CSC(=N2)N(CCN(C)C)CC2=CN=CC=C2)C(=C1)C(C)C	3298.7	Standard non polar	33892256
Foropafant	CC(C)C1=CC(C(C)C)=C(C2=CSC(=N2)N(CCN(C)C)CC2=CN=CC=C2)C(=C1)C(C)C	3193.3	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 - Foropafant GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9001600000-5eb6d58bc43e02c7354e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foropafant GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foropafant 10V, Negative-QTOF	splash10-0729-1900200000-bce613b31f806fbdeb81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foropafant 20V, Negative-QTOF	splash10-01ox-2916800000-7fedca87b00cb4493ed6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foropafant 40V, Negative-QTOF	splash10-056r-0968000000-328372e6329e9d83ccaf	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

106617

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119368

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 Foropafant (HMDB0252456)

MOL for HMDB0252456 (Foropafant)

3D MOL for HMDB0252456 (Foropafant)

3D SDF for HMDB0252456 (Foropafant)

3D-SDF for HMDB0252456 (Foropafant)

PDB for HMDB0252456 (Foropafant)

3D PDB for HMDB0252456 (Foropafant)

SMILES for HMDB0252456 (Foropafant)

INCHI for HMDB0252456 (Foropafant)

Structure for HMDB0252456 (Foropafant)

3D Structure for HMDB0252456 (Foropafant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra