ContaminantDB: Showing structure for CHEM009207: 2-Propenamide, N-(1,1-dimethylethyl)-

7877
  -OEChem-10091909473D

22 21  0     0  0  0  0  0  0999 V2000
    1.0008   -1.3173   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    0.6890    0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078    0.0975    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402    1.2286    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   -0.7117   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -0.8168    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -0.0910   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    0.7466    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    0.1751    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    1.9032   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    0.8356    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    1.8327    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -1.5837   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -0.0948   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -1.0855   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -0.2859    2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -1.1639    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373   -1.7133    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    1.7023   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    1.8274    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    0.7927    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -0.9005   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  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 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7877

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
19 0.37
2 -0.73
20 0.15
21 0.15
22 0.15
3 0.3
7 0.62
8 -0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
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>
2

> <PUBCHEM_CONFORMER_ID>
00001EC500000001

> <PUBCHEM_MMFF94_ENERGY>
19.112

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18201426021492835589
12932764 1 17988646328415787440
13024252 1 11746929902241587665
14325111 11 18410575106665546512
14390081 3 18343016683700829216
15310529 11 18341610391417825919
20645464 45 17967817111045195339
20653085 51 18202569474983998233
23235685 24 18114178627083208169
24536 1 18113616798237427469
29004967 10 18334585645702789032
3248919 1 18113332037916722944
369184 2 16153421770374079257
5084963 1 17702941573148463016

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
4.42
1.17
0.97
2.98
0
0.04
-0.86
-0.02
-0.41
-0.03
-0.63
0.27
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
327.337

> <PUBCHEM_SHAPE_VOLUME>
109.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009207: 2-Propenamide, N-(1,1-dimethylethyl)-

Structure for CHEM009207: 2-Propenamide, N-(1,1-dimethylethyl)-