ContaminantDB: Showing structure for CHEM011179: Benzyl methacrylate

17236
  -OEChem-10091910103D

25 25  0     0  0  0  0  0  0999 V2000
    0.9491   -0.1117   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129   -1.7023    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -0.5123    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -1.1430    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -0.2210    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -0.2244   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949    0.3655    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    0.3622   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281    0.6571   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -0.5371   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    0.6402   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    2.0301   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    0.3966    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -1.7756    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -1.7777   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -0.4417    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -0.4478   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    0.5958    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887    0.5900   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133    1.1142   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    2.1962   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    2.1980    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    2.7887   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895    1.2124    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -0.6077    0.0020 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  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17236

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
17
2
6
9
3
8
11
4
15
16
7
12
5
10
13
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.71
11 -0.12
12 0.14
13 -0.3
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
24 0.15
25 0.15
3 -0.14
4 0.42
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 5 6 7 8 9 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000435400000001

> <PUBCHEM_MMFF94_ENERGY>
27.5175

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 15482394234847471585
11471102 20 18410572873308815990
12251169 10 14996284721075035271
124424 183 17821718438737646296
12932764 1 17821727230092933922
14123260 362 17917720118646806833
14252887 29 11891323241327298264
15219456 202 17894631413740237723
15653759 3 16950281823267434172
15775835 57 18060702788218449737
18186145 218 18341618100678510942
19049666 15 17387401342354822679
20279233 1 17603867792905073203
20300324 65 16558747940366630425
20645464 45 17603586335387644195
20645476 183 17561077025345499375
20645477 70 18336540500242299334
20715346 28 17749393654404646887
20871999 31 15626219122369039313
21119208 17 17346882251638497044
21639500 275 18341321271125106316
22485316 2 8502376620041780573
231179 274 18334010597280110468
23402539 116 16272209670045553880
23402655 69 18059857233733212824
23559900 14 16515682178714806130
3082319 5 17418372493228525022
3248919 1 17846498123249589110
42 15 15285632175581896304
77492 1 17703788094054374819
90316 7 13912596126796367319
9971528 1 18060701681003156136

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.21
1.36
1.07
2.81
0.19
0
2.29
0
1.21
0
-1.24
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.516

> <PUBCHEM_SHAPE_VOLUME>
148

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011179: Benzyl methacrylate

Structure for CHEM011179: Benzyl methacrylate