ContaminantDB: Showing structure for CHEM006261: N-LACTOYL ETHANOLAMINE

95457
  -OEChem-09042104313D

20 19  0     1  0  0  0  0  0999 V2000
   -2.7889   -0.5406    0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    0.7286    0.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -1.5905   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    0.4583   -0.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    0.3809    0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7499   -0.0358   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -0.3739   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -0.4193    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    1.3923   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    0.8837    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.7735   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -0.8962   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    1.4497   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537   -0.7974   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -1.1874    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    1.8499   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.9056   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    2.1900   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -1.1201    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    1.0524    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95457

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
36
14
34
23
3
37
32
5
38
18
9
11
22
33
13
24
10
35
16
20
26
19
31
7
6
30
21
28
27
8
25
4
17
2
15
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
13 0.37
19 0.4
2 -0.68
20 0.4
3 -0.57
4 -0.73
5 0.34
6 0.3
7 0.57
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000174E100000001

> <PUBCHEM_MMFF94_ENERGY>
2.9466

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.458

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335711562984660105
12897270 3 9511463325075750272
12932741 1 17775295979744439062
12932764 1 18273218590489877574
14128692 85 11599135773786456049
14325111 11 18410857624796986293
14390081 3 18200873972293226209
20645464 45 18131071536912562246
20653085 51 15194466155789816467
20715346 28 18410859836879217094
21040471 1 18338244781734882918
23211744 41 18060143102424264975
3248919 1 17312825974095099070
369184 2 18202843253331614187
5084963 1 18336564736594381863

> <PUBCHEM_SHAPE_MULTIPOLES>
162.63
4.59
1.19
0.91
1.4
0.09
-0.01
-0.76
-1.05
-0.57
0.1
0.25
-0.08
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.317

> <PUBCHEM_SHAPE_VOLUME>
102.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006261: N-LACTOYL ETHANOLAMINE

Structure for CHEM006261: N-LACTOYL ETHANOLAMINE