ContaminantDB: Showing structure for CHEM011357: Phenol, 4-ethenyl-, acetate

75821
  -OEChem-10091910113D

22 22  0     0  0  0  0  0  0999 V2000
    2.0629    0.2292    0.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.5761   -1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271    0.2240    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.2270    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707    1.3592   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093   -0.9100    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    1.3608   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -0.9085    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    0.2214   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -0.2098   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915   -0.1707    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113   -0.8465   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    2.2514   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -1.8059    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    2.2487   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -1.7937    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    1.1857   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    0.8533    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820   -0.5085   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -0.8384    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758   -0.7250   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -1.8397   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75821

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
11
12
10
9
7
2
8
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 0.66
11 0.06
12 -0.3
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
21 0.15
22 0.15
3 0.03
4 0.08
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 12 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 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>
0001282D00000001

> <PUBCHEM_MMFF94_ENERGY>
35.4921

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15770058323850742051
11206711 2 18114173108562078997
11401426 45 18334287669641107505
11769659 78 16988556909962900671
12032990 46 18337111263046609043
12251169 10 11312053253282580690
13705890 14 17847057809101380527
14115302 16 17676211298694729534
14252887 29 15123518012224072996
14350558 41 17275108370392332823
14911166 2 18187078477541040087
14943859 89 15285358439809270112
14993402 34 17312821584738684543
15775835 57 15936702535577003766
16945 1 18186239528578231169
18186145 218 18187355558813933133
187816 3 18113337513593837107
19026448 4 17203602688342141193
200 152 17274822445829464218
20201158 50 18271812310976004358
20279233 1 18343026596828122762
20645476 183 16732985357423754163
21119208 17 16660362580180986990
21293036 1 18186801391741305093
22485316 2 17989203724565090487
23402539 116 18336256869254679596
23402655 69 17970605447765842877
23559900 14 18260550052670809880
2748010 2 17899136297963477233
449060 23 18272366486479850335
7364860 26 18127689554851833641

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.85
1.18
0.91
0.96
0.24
-0.14
-1.42
-1.68
-0.48
0.05
0.29
-0.14
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.296

> <PUBCHEM_SHAPE_VOLUME>
133.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011357: Phenol, 4-ethenyl-, acetate

Structure for CHEM011357: Phenol, 4-ethenyl-, acetate