ContaminantDB: Showing structure for CHEM060248: N1-(4-Fluorophenyl)-3-(2-thienyl)acrylamide

5395334
  -OEChem-09192605243D

27 28  0     0  0  0  0  0  0999 V2000
   -5.1631   -1.2605    0.0536 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -0.1524    0.0175 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -1.6532   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    0.5471   -0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    0.3705   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    1.4804    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -0.9161   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -0.1415   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -0.4389   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237    1.3037    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -1.0928   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -0.6347   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    0.1614   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    0.0172    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981    1.1571   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    1.2468   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3157    0.0057    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062    1.5183   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    2.4889    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476   -1.8237   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -1.7142   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    2.1676    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -2.0939   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    1.2433   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524    2.0250   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773    2.1743   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3728   -0.2179    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5395334

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.15
11 -0.15
12 -0.11
13 -0.14
14 0.19
15 -0.15
16 -0.15
17 -0.11
18 0.37
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.55
5 0.12
6 -0.15
7 -0.15
8 -0.01
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 donor
5 1 8 15 16 17 rings
6 5 6 7 10 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0052538600000001

> <PUBCHEM_MMFF94_ENERGY>
39.2221

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18113056038701645840
10595046 47 18412261761697152503
11287383 113 18410576205908123051
11315181 36 18272934938666380849
12091667 2 18341895203884831895
12107183 9 17690280409186908601
12236239 1 18131069337651936319
13167372 99 18270965639709703929
13167823 11 18411415133422917679
13533116 47 14045472103123954276
13785724 45 17763180237701704306
1420 363 18113624499609765531
14251764 18 18261107491880503488
14341114 176 18335708243307379505
14933364 13 18410014338392072209
15196674 1 18410856572920401797
15778101 99 18341335501343697257
17834072 33 18342174488053649279
17834076 25 18410011039498284877
17844677 252 18410300232980009129
19489759 90 17748827419481544273
200 152 18059856159954140913
20281389 69 18333730217393992349
20645477 70 18342741771740284030
21267235 1 18411707581676630958
212847 35 18342457058326369176
21709351 56 18335976545666814709
220451 1 16877661262249145067
23035841 295 9511464420266199525
23402539 116 18201715171950624661
23402655 69 18272087205735646622
23536379 177 18410855447517566755
23559900 14 18412822512500951937
29717793 49 17489877024997777124
300161 21 17917986196176291246
3004659 81 18408886231188472704
335352 9 18410857673001813646
351380 180 18410293622793069633
3545911 37 18411138038916742275
4073 2 17968383445380482146
4214541 1 18410573998563873701
42630746 31 18131072606396758350
42788 4 18410575089279838561
4325135 7 18272929445382129991
5104073 3 18409166615006081659
542803 24 17675926507860666308
54446538 1 18411699893991567961
59755656 215 18411705344373580270
59755656 520 17894345605384606099
7495541 125 17346032398117648995
77779 3 18410293622966948015
8272917 22 18341614776643174166

> <PUBCHEM_SHAPE_MULTIPOLES>
335.58
16.53
1.44
0.61
3.95
0.05
0
1.74
-0.2
0.09
0
0.08
0
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.474

> <PUBCHEM_SHAPE_VOLUME>
190.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060248: N1-(4-Fluorophenyl)-3-(2-thienyl)acrylamide

Structure for CHEM060248: N1-(4-Fluorophenyl)-3-(2-thienyl)acrylamide