SynCED: Showing structure for CHEM010528: 2-Propenoic acid, 1,1-dimethylethyl ester

15458
  -OEChem-10091910053D

21 20  0     0  0  0  0  0  0999 V2000
   -0.1708    0.7381   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -1.3158    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468    0.0967    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -0.7676    1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118    1.1913    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -0.7575   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -0.0952   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    0.7419   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    0.1680    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -0.2220    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -1.0573    1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -1.7036    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    1.8428   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011    1.8349    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    0.7751    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -1.6859   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -1.0579   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -0.1989   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    1.8215   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238    0.7832    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638   -0.9082    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15458

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
19 0.15
2 -0.57
20 0.15
21 0.15
3 0.28
7 0.71
8 -0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00003C6200000001

> <PUBCHEM_MMFF94_ENERGY>
23.9009

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18201707496469546261
12932764 1 18060142076338544136
13024252 1 11746928802645550865
14325111 11 18410856581631701152
14390081 3 18342735208724125048
20645464 45 17895196567006373323
20653085 51 18202288008544481129
21040471 1 18410575080447239402
23235685 24 18113615672819001792
24536 1 18113052748709068365
29004967 10 18334585645708057288
3248919 1 18040428928063899632
369184 2 18201999962415279736
5084963 1 17774155841778423264

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.19
1.16
0.97
2.8
0.01
0
-0.89
0
-0.39
0
-0.59
0.28
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
329.69

> <PUBCHEM_SHAPE_VOLUME>
107.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM010528: 2-Propenoic acid, 1,1-dimethylethyl ester

Structure for CHEM010528: 2-Propenoic acid, 1,1-dimethylethyl ester

Structure