Livestock Metabolome Database: Showing structure for LMDB00846 (4-(Methylamino)benzoic acid)

66345
  -OEChem-10181923163D

20 20  0     0  0  0  0  0  0999 V2000
   -2.9708   -1.3588   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    0.8832   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    0.3483    0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    0.2445    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    0.0396    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    1.3969    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -1.0104    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    1.2944   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -1.1128    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -0.6577   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -0.0673   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672    2.3806    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597   -1.9254    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    2.2042   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -2.1091    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    1.2857    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -0.9172   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -1.5629    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963   -0.2874   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491   -1.4199   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66345

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.37
11 0.63
12 0.15
13 0.15
14 0.15
15 0.15
16 0.4
2 -0.57
20 0.5
3 -0.87
4 0.1
5 0.09
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 11 anion
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001032900000001

> <PUBCHEM_MMFF94_ENERGY>
40.8025

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17918556834205445060
11062470 55 13118003292527768766
12032990 46 18411425028811068922
12897270 3 18410571764669202908
12932764 1 17095792287282761029
14325111 11 18410855494604094136
16945 1 18335128778608586656
193761 8 17617940231843892576
20201158 50 18411136913661892423
21040471 1 18265613380118943673
21293036 1 18333454257228597260
23235685 24 18408879624916815672
23402539 116 18341603803143702998
23402655 69 18195509430119971365
23463225 33 18335700503633932778
23552423 10 18188489189234393693
23559900 14 18412826881278990806
2748010 2 18192991749395314980
5084963 1 18342176725631312417
528886 8 18410848846084241473

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
5.49
1.41
0.61
1.44
0.07
0
-0.86
-0.5
-0.27
0.01
0.08
-0.01
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.698

> <PUBCHEM_SHAPE_VOLUME>
119.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00846 (4-(Methylamino)benzoic acid)

Structure for LMDB00846 (4-(Methylamino)benzoic acid)