Livestock Metabolome Database: Showing structure for LMDB00389 (2-Indolecarboxylic acid)

72899
  -OEChem-09032120243D

19 20  0     0  0  0  0  0  0999 V2000
   -3.2705    1.2443    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -1.0110   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    1.0205   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.6468   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -0.0882   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -1.1992   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    1.4300   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -1.3977    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721    0.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -0.6274    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -0.0335   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    1.9764   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -2.2279   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    2.5137   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314   -2.4821    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923    1.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -1.1221    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515    1.2504    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72899

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 -0.15
11 -0.15
12 0.81
13 0.27
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.5
2 -0.57
3 0.03
4 -0.15
6 -0.24
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 12 anion
5 3 4 5 6 7 rings
6 4 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00011CC300000001

> <PUBCHEM_MMFF94_ENERGY>
19.7091

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.67

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408605872301768310
10608611 8 18409444799700537893
11471102 20 18410288094980080364
12032990 46 18410581686049197702
12932764 1 17489581303181781801
13380535 76 18337107972927866226
14144814 61 18411699885100504929
14325111 11 18410855468834270849
15442244 35 18124034524802602408
16945 1 18410573994084296582
17844478 74 18040438784839861725
18186145 218 18334858277347105455
193761 8 17545884192621049024
20201158 50 18408604751431647466
20645477 70 18339637854789193495
20871998 22 18054228726911737470
21501925 9 18410000048777402786
23402655 69 18341041952728393773
23463225 33 18408884014589624534
23552423 10 18334295374685913942
2748010 2 18410012134714952014
3248919 1 17240771708788609867
528886 8 18411414046801063882
53812653 166 18200025282893118832
7364860 26 18273215309641096464

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
5.61
1.49
0.59
2.44
0.04
0
0.17
0
-0.3
0
-0.06
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.803

> <PUBCHEM_SHAPE_VOLUME>
125.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00389 (2-Indolecarboxylic acid)

Structure for LMDB00389 (2-Indolecarboxylic acid)