ContaminantDB: Showing structure for CHEM011556: Diacetone Acrylamide

17888
  -OEChem-10091910143D

27 26  0     0  0  0  0  0  0999 V2000
   -1.3605    1.5591   -0.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012   -0.0731    1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705   -0.5128   -0.6629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -1.1848   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214   -0.2179    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -2.4236    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -1.6433   -1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145    1.0548    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716   -0.0145    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757    1.6572    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    0.6289   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    1.1700   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -0.7542    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    0.0987    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -3.0195    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -3.0683    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770   -2.1672    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -2.1267   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -2.3671   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -0.8143   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.4042   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    1.8323    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    2.6142    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    0.9807    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    0.6551   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928    1.6375   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    1.1655    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17888

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
34
20
5
39
24
29
30
25
14
19
11
26
32
28
36
17
16
35
12
31
10
23
2
21
22
37
9
7
27
18
4
13
8
38
3
6
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.06
11 -0.14
12 -0.3
2 -0.57
21 0.37
25 0.15
26 0.15
27 0.15
3 -0.73
4 0.3
5 0.06
8 0.45
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 donor
3 4 6 7 hydrophobe

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000045E000000001

> <PUBCHEM_MMFF94_ENERGY>
24.5477

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18123193406986998695
100427 49 17405150015622287209
12138202 97 17846784017773677086
12932764 1 17916315007770070638
13024252 1 12252443584135938495
14817 1 11344495894475512339
15775835 57 18411420583345876809
16945 1 17987503974341768215
18511873 20 18198619935197374634
19837323 101 18338243763938487778
20645477 56 18341900727107552424
20653085 51 18272942587174881830
20671657 1 18196657284997199658
20711985 344 18126554845940374779
21501502 16 18341889693188869630
21524375 3 18340769238999565937
21930827 45 18131623504349738642
23235685 24 18271808982039019233
23402539 116 18195800993046406246
23419403 2 13172698463891392048
23557571 272 17915191324019354356
305870 269 18260265205533043514
3248919 1 18116428327380474838
430814 3 18339082583862250657
449060 62 18267871571371798001
5084963 1 18341329981350444059
54338 74 18118110605365801951
5706482 22 18335693953465986746
81228 2 18194677305084364787

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
4.62
2.16
1.11
3.09
0.71
0.02
-3.42
-0.09
-1.34
-0.02
-0.14
0.23
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.934

> <PUBCHEM_SHAPE_VOLUME>
140.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011556: Diacetone Acrylamide

Structure for CHEM011556: Diacetone Acrylamide