ContaminantDB: Showing structure for CHEM016117: AF-2 [2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide]

5280707
  -OEChem-10091911163D

26 27  0     0  0  0  0  0  0999 V2000
    1.6171   -0.0643   -0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992   -1.1936   -0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    2.0270   -0.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    0.3128   -0.1263 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4933    1.6934   -0.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    0.5617   -0.3201 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4242    1.4841    1.7523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -0.0252    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -1.1423    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -1.1258   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -0.0552   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -2.1838    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -0.4218   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714   -1.7160    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    0.9964    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    1.2490    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936    0.4697   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7172   -0.8660   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -2.0836   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -3.1609    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -2.2604    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    2.0198    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8358    0.9975   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913   -1.6753   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    0.8423    2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    2.3175    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5280707

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
35
40
9
27
41
4
34
32
11
24
6
42
37
7
36
15
2
39
13
5
28
20
22
19
46
44
12
30
8
31
10
17
18
26
29
33
3
23
16
43
14
45
21
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.28
10 -0.11
11 0.09
12 -0.15
13 0.22
14 -0.15
15 -0.15
16 0.62
17 -0.15
18 -0.01
19 0.15
2 -0.28
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.37
26 0.37
3 -0.57
4 -0.52
5 -0.52
6 0.96
7 -0.8
8 0.06
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 7 donor
5 1 9 12 13 14 rings
5 2 11 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
005093C300000001

> <PUBCHEM_MMFF94_ENERGY>
40.637

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.768

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18260261949705434786
11471102 20 18335136475321940910
11806522 49 18339920515313663887
12236239 1 18343019982246080214
13760787 5 18410853223062325311
14251764 18 18272657840735962201
14573314 32 14333137325714020369
14576447 43 18270388512322478655
14787075 74 18338796818377001363
14993402 34 17775281677508786887
15048467 5 18335420141249041245
15196674 1 18410292471852513167
15375462 189 18342174453931450379
15415430 112 18202279242938431255
15536298 74 18412546474968649054
15852999 172 15141253087387805986
18186145 218 16660929881057656947
18785283 64 17606423178693868565
200 152 18341892969953237810
20281475 54 18342451505065407251
20645477 70 18336825286591296431
21267235 1 18410582755570160815
23402539 116 18272927241641952862
23402655 69 18411696552506641615
23557571 272 17417248715520836466
23559900 14 18124869067140216874
296302 2 18113902649901967723
34797466 226 16630247012494061737
34934 24 18411414020788861807
4340502 62 17240485810159401147
449060 62 18411700971912015906
474 4 18040721402393826772
4990 188 17917437522952657494
5104073 3 18336546023706860107
537710 114 18341895194651332177
9709674 26 18335989657659267059

> <PUBCHEM_SHAPE_MULTIPOLES>
331.12
9.17
1.93
0.82
1.69
0
-0.24
0.23
1.56
-0.91
-0.12
-0.01
0.23
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.633

> <PUBCHEM_SHAPE_VOLUME>
180.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016117: AF-2 [2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide]

Structure for CHEM016117: AF-2 [2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide]