Livestock Metabolome Database: Showing structure for LMDB01093 (N,N-Diethyl-N'-methyl-1,2-ethanediamine)

66034
  -OEChem-10111911343D

27 26  0     0  0  0  0  0  0999 V2000
   -0.9474   -0.0177   -0.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334    0.4387    0.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918    0.6065    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    0.7645    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -1.3901    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -0.1937   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    2.1943   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -2.0749   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -0.3275   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    0.6929    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    1.6145   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272    0.3541   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.7669    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -2.0127   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -1.4374    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -0.2634   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -1.2055    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    2.7978    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680    2.2360   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    2.6820   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -1.7259    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139   -1.9410   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322   -3.1526   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    0.5096    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -0.3998   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -1.3359    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062    0.1767    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66034

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
3
27
5
23
29
18
26
20
30
13
22
21
7
10
4
11
12
14
8
2
28
16
31
15
24
17
6
19
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.81
2 -0.9
24 0.36
3 0.27
4 0.27
5 0.27
6 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 2 cation
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000101F200000001

> <PUBCHEM_MMFF94_ENERGY>
6.0874

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18340763762995294112
12932741 1 17917987287388108912
12932764 1 18333169453699809000
14325111 11 18265333915192280224
20524608 308 18341332210338269967
20645464 45 18201446826404075036
20711985 344 18337094757339584539
20871998 184 18272093833023405647
21040471 1 18265894661948694073
23402539 116 18341883070454658013
23552423 10 18188208831080996808
23552449 1 18412261778576679137
6333449 129 18413106147693081941

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
5.14
2.04
0.66
6.1
0.09
0
0.18
0.32
-2.52
0.17
-0.03
0
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
308.89

> <PUBCHEM_SHAPE_VOLUME>
116.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB01093 (N,N-Diethyl-N'-methyl-1,2-ethanediamine)

Structure for LMDB01093 (N,N-Diethyl-N'-methyl-1,2-ethanediamine)