Milk Composition Database: Showing structure for BMDB0001891 (m-Aminobenzoic acid)

7419
  -OEChem-09032120103D

17 17  0     0  0  0  0  0  0999 V2000
    2.8376   -0.7301    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    1.5022   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    1.5166    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -0.0574   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    0.5340    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.9146   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -1.4098   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -0.8184    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -1.7903   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    0.3386   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -2.1993   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310   -1.1277    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -2.8433   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    2.4974    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326    1.2408    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -0.4526    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  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
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7419

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.63
11 0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
17 0.5
2 -0.57
3 -0.9
4 0.09
5 0.1
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 10 anion
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00001CFB00000001

> <PUBCHEM_MMFF94_ENERGY>
37.2995

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17631453530534165838
13380535 76 18339075978545661527
14325111 11 18410855464439122240
16945 1 18338797793107639719
193761 8 14807695821038066562
19973954 147 18338518654761930172
20653085 51 18410023121262426680
20871998 184 18128262391977998631
21040471 1 18410573968056023463
23235685 24 18339356349478283305
23552423 10 18260829353719101734
241688 4 16466992234787497491
2748010 2 18410857680636809991
369184 2 18341894142379037370
5084963 1 18272931630649993290

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
3.72
1.76
0.59
1.15
0.16
0
-1.01
0
-0.51
0
-0.03
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.829

> <PUBCHEM_SHAPE_VOLUME>
106.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001891 (m-Aminobenzoic acid)

Structure for BMDB0001891 (m-Aminobenzoic acid)