Livestock Metabolome Database: Showing structure for LMDB00984 (5-tert-Butyl-2-thiophenecarboxylic acid)

458349
  -OEChem-10111911293D

24 24  0     0  0  0  0  0  0999 V2000
   -0.2263   -1.0233    0.0085 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580    0.7076   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316   -1.5035    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -0.1785    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    0.2163    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    0.9096    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -0.3182   -1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920   -1.5184    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190    1.4635   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    1.4247   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    0.1344    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -0.3142    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    1.0792    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    0.6211    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.8669    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584    0.6151   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -0.5667   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557   -1.1041   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -1.7053    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -1.5157    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -2.3770    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    2.3810   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    2.3079   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785    0.3683   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
458349

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.08
10 -0.15
11 -0.05
12 0.81
2 -0.65
22 0.15
23 0.15
24 0.5
3 -0.57
4 0.18
5 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
4 4 6 7 8 hydrophobe
5 1 5 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>
1

> <PUBCHEM_CONFORMER_ID>
0006FE6D00000001

> <PUBCHEM_MMFF94_ENERGY>
26.3468

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17203331117211894325
10857977 72 18342167882130197561
11062470 55 18272649056325269529
11132069 177 18411697686166952617
11769659 78 18334569135853979251
12032990 46 18341338859095337159
12932764 1 18335988583832449312
13296908 3 18343585156981926839
14144814 61 18411136931068478635
14252887 29 18130798904999441298
14325111 11 18411417319307641513
16945 1 18186809109671026424
18175812 5 18060703879082023557
18186145 218 18412266116461863221
19026448 5 16081088194865166405
20201158 50 18334855043189388754
20279233 1 18342736316867619047
20281407 28 18408325484057369617
20281475 54 18260270758862408195
20645476 183 17822589290227524054
20645477 70 18201997694620092695
21501925 9 18339634672064880939
22485316 2 18409442596519101307
23402539 116 18341039788043575974
23463225 33 18335137536094518890
23552423 10 18261678193669788333
23559900 14 18412263918161177286
2748010 2 18340761546813593060
3248919 1 17346878922933204673
5084963 1 17749953237430489358
7364860 26 18056482987187827768
8030462 33 18114755841013188718

> <PUBCHEM_SHAPE_MULTIPOLES>
239.07
5.9
1.54
0.88
2.24
0.03
-0.2
0.86
0.05
0.04
0.18
-0.8
0.08
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.581

> <PUBCHEM_SHAPE_VOLUME>
143.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00984 (5-tert-Butyl-2-thiophenecarboxylic acid)

Structure for LMDB00984 (5-tert-Butyl-2-thiophenecarboxylic acid)