Livestock Metabolome Database: Showing structure for LMDB00891 (Malonamide)

7911
  -OEChem-09292116003D

13 12  0     0  0  0  0  0  0999 V2000
    1.3187   -1.0759    0.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -1.0793   -0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.6461   -0.4463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    0.6354    0.4205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    0.8365    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    0.0211    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    0.0161   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    1.4598    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    1.5051   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    0.2056   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946    1.5600   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    1.5483    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    0.1919    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7911

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.37
11 0.37
12 0.37
13 0.37
2 -0.57
3 -0.8
4 -0.8
5 0.12
6 0.57
7 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00001EE700000001

> <PUBCHEM_MMFF94_ENERGY>
9.5333

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18272941504811572181
18185500 45 18410003360107302638
20096714 4 18411138051812317096
21040471 1 18059855004745120665
24536 1 18337093631657258579
29004967 10 17240489095450601385
5460574 1 9655578500156064353

> <PUBCHEM_SHAPE_MULTIPOLES>
122.36
2.94
1.06
0.72
0.02
0.16
0
-0.38
-0.01
0
0
-0.01
0.08
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
229.498

> <PUBCHEM_SHAPE_VOLUME>
75.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00891 (Malonamide)

Structure for LMDB00891 (Malonamide)