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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:34:10 UTC

Update Date

2021-09-26 23:05:20 UTC

HMDB ID

HMDB0252638

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline

Description

2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline, also known as GANT-61 or NSC 136476, belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. Based on a literature review a significant number of articles have been published on 2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[[3-[[2-(dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-n,n-dimethylaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline 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


  Mrv1652309112112342D          

 32 35  0  0  0  0            999 V2000
   -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 N   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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   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
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   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
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 N   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 C   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
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 N   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
   -8.5737   -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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  9 10  1  0  0  0  0
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 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END

HMDB0252638
     RDKit          3D
2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]meth...
 67 70  0  0  0  0  0  0  0  0999 V2000
    4.9011   -1.7828    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -1.5095   -0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -2.5680   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -0.1980   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    0.5153   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    1.8218   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    2.4145   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    1.6753   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.3824   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -0.3929    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    0.2881    0.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.2768   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -0.0768   -1.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    0.8191   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    0.7489    0.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.3977    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -1.2161   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -2.4358   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937   -3.2884   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -2.8577   -1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210   -1.6336   -1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -0.7958   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    0.4014   -0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566    1.3186   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    0.7011    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    1.1170    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    1.4068    2.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    1.3992    2.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4430    1.6524    2.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5880   -0.5728   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    1.2042   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3923    0.3049   -3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282    0.7710   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    1.8823   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4458   -0.4666    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -2.8222   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -4.2596   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083   -3.5071   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734   -1.3348   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1031    2.3782   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1076    0.9847   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    1.2385   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0678    0.9299    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9162    1.2517    2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    1.6291    4.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3069    1.7493    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 29 30  2  0
 30 31  1  0
 31 32  2  0
  9  4  1  0
 26 11  1  0
 32 27  1  0
 22 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
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 32 67  1  0
M  END


  Mrv1652309112112342D          

 32 35  0  0  0  0            999 V2000
   -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 N   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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   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
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   -4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0252638

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=CC=C1CN1CCCN(CC2=CC=CC=C2N(C)C)C1C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N5/c1-29(2)25-12-7-5-10-23(25)20-31-18-9-19-32(27(31)22-14-16-28-17-15-22)21-24-11-6-8-13-26(24)30(3)4/h5-8,10-17,27H,9,18-21H2,1-4H3

> <INCHI_KEY>
KVQOGDQTWWCZFX-UHFFFAOYSA-N

> <FORMULA>
C27H35N5

> <MOLECULAR_WEIGHT>
429.612

> <EXACT_MASS>
429.289246147

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.58818787882048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-{[2-(dimethylamino)phenyl]methyl}-2-(pyridin-4-yl)-1,3-diazinan-1-yl)methyl]-N,N-dimethylaniline

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.594961496333333

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.268646953001923

> <JCHEM_POLAR_SURFACE_AREA>
25.85

> <JCHEM_REFRACTIVITY>
136.17929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-{[2-(dimethylamino)phenyl]methyl}-2-(pyridin-4-yl)-1,3-diazinan-1-yl)methyl]-N,N-dimethylaniline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252638
     RDKit          3D
2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]meth...
 67 70  0  0  0  0  0  0  0  0999 V2000
    4.9011   -1.7828    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -1.5095   -0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -2.5680   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -0.1980   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    0.5153   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    1.8218   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    2.4145   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    1.6753   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.3824   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -0.3929    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    0.2881    0.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.2768   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -0.0768   -1.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    0.8191   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    0.7489    0.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.3977    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -1.2161   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -2.4358   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937   -3.2884   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -2.8577   -1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210   -1.6336   -1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -0.7958   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    0.4014   -0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566    1.3186   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    0.7011    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    1.1170    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    1.4068    2.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    1.3992    2.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.6366    4.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    1.8613    4.7068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    1.8936    3.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.6524    2.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -2.7033    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -0.8815    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316   -1.9100    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165   -3.5103   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -2.2390   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -2.7152   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541    0.0475   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731    2.3471   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    3.4199   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    2.2165   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -1.3601   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -0.6835    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -0.5728   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    1.2042   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   -1.1092   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    0.3049   -3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282    0.7710   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    1.8823   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -1.0937    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458   -0.4666    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -2.8222   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -4.2596   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083   -3.5071   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734   -1.3348   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1031    2.3782   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1076    0.9847   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    1.2385   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0678    0.9299    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -0.2563    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387    1.5628    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    2.2318    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    1.2517    2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    1.6291    4.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    2.0979    4.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069    1.7493    1.9348 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 15 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
  9  4  1  0
 26 11  1  0
 32 27  1  0
 22 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 29 65  1  0
 31 66  1  0
 32 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      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.001  -5.390   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -8.002  -7.700   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0     -10.669  -7.700   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0     -14.670  -5.390   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.004  -4.620   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   15   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   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0252638
HETATM    1  C1  UNL     1       4.901  -1.783   1.262  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.656  -1.510  -0.125  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.679  -2.568  -1.091  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.388  -0.198  -0.516  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.410   0.515  -1.156  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.195   1.822  -1.524  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.997   2.414  -1.254  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.005   1.675  -0.614  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.138   0.382  -0.238  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.012  -0.393   0.429  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.819   0.288   0.110  1.00  0.00           N  
HETATM   12  C10 UNL     1       0.904   0.277  -1.379  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.429  -0.077  -1.982  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.406   0.819  -1.276  1.00  0.00           C  
HETATM   15  N3  UNL     1      -1.409   0.749   0.135  1.00  0.00           N  
HETATM   16  C13 UNL     1      -1.936  -0.398   0.728  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.738  -1.216  -0.272  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.279  -2.436  -0.672  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.994  -3.288  -1.472  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.253  -2.858  -1.876  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.721  -1.634  -1.474  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.952  -0.796  -0.656  1.00  0.00           C  
HETATM   23  N4  UNL     1      -4.629   0.401  -0.297  1.00  0.00           N  
HETATM   24  C20 UNL     1      -5.057   1.319  -1.307  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.957   0.701   1.099  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.064   1.117   0.609  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.189   1.407   2.080  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.885   1.399   2.889  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.722   1.637   4.258  1.00  0.00           C  
HETATM   30  N5  UNL     1      -0.498   1.861   4.707  1.00  0.00           N  
HETATM   31  C26 UNL     1      -1.601   1.894   3.962  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.443   1.652   2.574  1.00  0.00           C  
HETATM   33  H1  UNL     1       4.494  -2.703   1.664  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.723  -0.881   1.902  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.032  -1.910   1.328  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.217  -3.510  -0.775  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.177  -2.239  -2.049  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.761  -2.715  -1.374  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.354   0.047  -1.378  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.973   2.347  -2.044  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.789   3.420  -1.527  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.074   2.217  -0.318  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.974  -1.360  -0.139  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.229  -0.683   1.445  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.588  -0.573  -1.634  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.190   1.204  -1.841  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.639  -1.109  -2.088  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.392   0.305  -3.062  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.328   0.771  -1.824  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.006   1.882  -1.506  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.994  -1.094   0.939  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.446  -0.467   1.655  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.308  -2.822  -0.315  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.638  -4.260  -1.738  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.808  -3.507  -2.527  1.00  0.00           H  
HETATM   56  H24 UNL     1      -5.673  -1.335  -1.864  1.00  0.00           H  
HETATM   57  H25 UNL     1      -5.103   2.378  -0.974  1.00  0.00           H  
HETATM   58  H26 UNL     1      -6.108   0.985  -1.607  1.00  0.00           H  
HETATM   59  H27 UNL     1      -4.485   1.239  -2.240  1.00  0.00           H  
HETATM   60  H28 UNL     1      -6.068   0.930   1.138  1.00  0.00           H  
HETATM   61  H29 UNL     1      -4.846  -0.256   1.674  1.00  0.00           H  
HETATM   62  H30 UNL     1      -4.439   1.563   1.513  1.00  0.00           H  
HETATM   63  H31 UNL     1      -0.054   2.232   0.220  1.00  0.00           H  
HETATM   64  H32 UNL     1       1.916   1.252   2.529  1.00  0.00           H  
HETATM   65  H33 UNL     1       1.607   1.629   4.905  1.00  0.00           H  
HETATM   66  H34 UNL     1      -2.612   2.098   4.318  1.00  0.00           H  
HETATM   67  H35 UNL     1      -2.307   1.749   1.935  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4
CONECT    3   36   37   38
CONECT    4    5    5    9
CONECT    5    6   39
CONECT    6    7    7   40
CONECT    7    8   41
CONECT    8    9    9   42
CONECT    9   10
CONECT   10   11   43   44
CONECT   11   12   26
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   26
CONECT   16   17   51   52
CONECT   17   18   18   22
CONECT   18   19   53
CONECT   19   20   20   54
CONECT   20   21   55
CONECT   21   22   22   56
CONECT   22   23
CONECT   23   24   25
CONECT   24   57   58   59
CONECT   25   60   61   62
CONECT   26   27   63
CONECT   27   28   28   32
CONECT   28   29   64
CONECT   29   30   30   65
CONECT   30   31
CONECT   31   32   32   66
CONECT   32   67
END

HMDB0252638
     RDKit          3D
2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]meth...
 67 70  0  0  0  0  0  0  0  0999 V2000
    4.9011   -1.7828    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -1.5095   -0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -2.5680   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -0.1980   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    0.5153   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    1.8218   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    2.4145   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    1.6753   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.3824   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -0.3929    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    0.2881    0.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.2768   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -0.0768   -1.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    0.8191   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    0.7489    0.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.3977    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -1.2161   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -2.4358   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937   -3.2884   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -2.8577   -1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210   -1.6336   -1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -0.7958   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    0.4014   -0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566    1.3186   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    0.7011    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    1.1170    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    1.4068    2.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    1.3992    2.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.6366    4.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    1.8613    4.7068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    1.8936    3.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.6524    2.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -2.7033    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -0.8815    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316   -1.9100    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165   -3.5103   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -2.2390   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -2.7152   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541    0.0475   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731    2.3471   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    3.4199   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    2.2165   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -1.3601   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -0.6835    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -0.5728   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    1.2042   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   -1.1092   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    0.3049   -3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282    0.7710   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    1.8823   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -1.0937    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458   -0.4666    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -2.8222   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -4.2596   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083   -3.5071   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734   -1.3348   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1031    2.3782   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1076    0.9847   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    1.2385   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0678    0.9299    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -0.2563    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387    1.5628    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    2.2318    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    1.2517    2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    1.6291    4.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    2.0979    4.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069    1.7493    1.9348 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 15 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
  9  4  1  0
 26 11  1  0
 32 27  1  0
 22 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 29 65  1  0
 31 66  1  0
 32 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GANT-61	ChEBI
NSC 136476	ChEBI
GANT 61	MeSH

Chemical Formula

C₂₇H₃₅N₅

Average Molecular Weight

429.612

Monoisotopic Molecular Weight

429.289246147

IUPAC Name

2-[(3-{[2-(dimethylamino)phenyl]methyl}-2-(pyridin-4-yl)-1,3-diazinan-1-yl)methyl]-N,N-dimethylaniline

Traditional Name

2-[(3-{[2-(dimethylamino)phenyl]methyl}-2-(pyridin-4-yl)-1,3-diazinan-1-yl)methyl]-N,N-dimethylaniline

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=CC=C1CN1CCCN(CC2=CC=CC=C2N(C)C)C1C1=CC=NC=C1

InChI Identifier

InChI=1S/C27H35N5/c1-29(2)25-12-7-5-10-23(25)20-31-18-9-19-32(27(31)22-14-16-28-17-15-22)21-24-11-6-8-13-26(24)30(3)4/h5-8,10-17,27H,9,18-21H2,1-4H3

InChI Key

KVQOGDQTWWCZFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Aniline or substituted anilines
Dialkylarylamine
Benzylamine
Benzenoid
Pyridine
1,3-diazinane
Monocyclic benzene moiety
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
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)

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	4.17	ALOGPS
logP	4.59	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	6.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.85 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.18 m³·mol⁻¹	ChemAxon
Polarizability	49.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	199.361	30932474
DeepCCS	[M-H]-	197.003	30932474
DeepCCS	[M-2H]-	231.015	30932474
DeepCCS	[M+Na]+	206.243	30932474
AllCCS	[M+H]+	207.5	32859911
AllCCS	[M+H-H2O]+	205.1	32859911
AllCCS	[M+NH4]+	209.6	32859911
AllCCS	[M+Na]+	210.2	32859911
AllCCS	[M-H]-	208.9	32859911
AllCCS	[M+Na-2H]-	209.4	32859911
AllCCS	[M+HCOO]-	210.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline	CN(C)C1=CC=CC=C1CN1CCCN(CC2=CC=CC=C2N(C)C)C1C1=CC=NC=C1	4210.7	Standard polar	33892256
2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline	CN(C)C1=CC=CC=C1CN1CCCN(CC2=CC=CC=C2N(C)C)C1C1=CC=NC=C1	3548.0	Standard non polar	33892256
2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline	CN(C)C1=CC=CC=C1CN1CCCN(CC2=CC=CC=C2N(C)C)C1C1=CC=NC=C1	3451.6	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 - 2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gx0-8972600000-387ac419ee6e9c8ca132	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline 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 - 2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline 10V, Positive-QTOF	splash10-001i-0000900000-6355fb4e6ce60fb899e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline 20V, Positive-QTOF	splash10-001i-0900500000-1fe3bcaa7def0591d702	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline 40V, Positive-QTOF	splash10-001i-1920100000-c9a148e7ac151c9629d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline 10V, Negative-QTOF	splash10-004j-0090500000-8b38c6bd41410bd0341b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline 20V, Negative-QTOF	splash10-004i-0333900000-5b3d734035da12dc0ea8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline 40V, Negative-QTOF	splash10-03fr-1890100000-02aac0a2320cfbf704cc	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

373207

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

421610

PDB ID

Not Available

ChEBI ID

140908

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 2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline (HMDB0252638)

MOL for HMDB0252638 (2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline)

3D MOL for HMDB0252638 (2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline)

3D SDF for HMDB0252638 (2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline)

3D-SDF for HMDB0252638 (2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline)

PDB for HMDB0252638 (2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline)

3D PDB for HMDB0252638 (2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline)

SMILES for HMDB0252638 (2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline)

INCHI for HMDB0252638 (2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline)

Structure for HMDB0252638 (2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline)

3D Structure for HMDB0252638 (2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra