ContaminantDB: Showing structure for CHEM024054: Methyl p-coumarate

92203
  -OEChem-10012102153D

23 23  0     0  0  0  0  0  0999 V2000
    4.8471    0.5290   -0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    0.9152   -0.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -1.3121    0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -0.3335    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    0.9811    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133   -1.3581   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945    1.2710    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -1.0681   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -0.6358    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    0.2464   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    0.2586   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -0.1757    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2314    0.6820   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520    1.8076    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889   -2.3886   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -1.6763    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258    2.2984    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -1.8703   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    1.3031   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    1.4855    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160   -0.0394   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    1.6298   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310    0.3269    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  3  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92203

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 0.08
11 -0.14
12 0.71
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.45
3 -0.57
4 0.03
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 3 acceptor
6 4 5 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0001682B00000001

> <PUBCHEM_MMFF94_ENERGY>
33.0251

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409727400027096017
11062470 55 18410575076078432074
11401426 45 18273210911262347552
11471102 20 18413387614222211374
12500047 106 18335980943476214755
12932764 1 17313373518354263995
13922767 16 18342453764075754256
14325111 11 18410574011100706955
14415576 193 18409452509277454820
14993402 34 16988844986087989228
17834072 33 18201432606321252647
18186145 218 18113894948941274991
190213 19 17632580456695586131
200 152 17918270952845470171
20279233 1 18333456438924524443
20606313 2 18412826884856689244
20645477 56 18260266339757766045
20645477 70 18200313216947118591
21119208 17 17775284962805262373
212847 35 18334575728797609548
22485316 2 18407758131678242675
23402539 116 18186794807487907646
23402655 69 18343864411444734245
23559900 14 18410575063832249506
3060560 45 17918278645258634982
3545911 37 18410857663952851793
4047638 21 18259706687917130906
4072396 5 18339630171477387650
4990 188 18059866073176536254
5104073 3 18408885148228987019
522135 26 18341049635934204062
77779 3 18410576193218373891

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
9.56
1.31
0.62
6.9
0.12
0
-1.9
-0.64
-0.35
0.02
0
0
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.468

> <PUBCHEM_SHAPE_VOLUME>
143.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM024054: Methyl p-coumarate

Structure for CHEM024054: Methyl p-coumarate