ContaminantDB: Showing structure for CHEM043228: 2-chloro-N-(2,4,6-trimethylphenyl)acetamide

2305635
  -OEChem-10101914583D

28 28  0     0  0  0  0  0  0999 V2000
    4.3111   -1.0830    0.3689 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    0.4200   -1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.2469    0.5424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.0938    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    1.2165    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.1811    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -0.2101   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    1.0646    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -1.3330   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    2.5952    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -2.4033    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329   -0.3725   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    0.4049   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.5410    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    1.9369   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -2.3244   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    3.3528    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    2.6809    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    2.8390   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835   -2.4183   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462   -2.4350    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -3.3223    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    0.1779    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972   -1.3197    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027    0.4272    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450   -0.3522   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    1.0023    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    1.1465   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2305635

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 0.14
11 0.14
12 0.14
13 0.57
14 0.35
15 0.15
16 0.15
2 -0.57
23 0.37
3 -0.55
4 0.12
5 -0.14
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00232E6300000001

> <PUBCHEM_MMFF94_ENERGY>
55.8684

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18336537227434677491
11680986 33 17979350082051654137
12032990 46 18411140276948326435
13380535 76 18408604747042052971
13690532 89 18333729100564929658
13862211 1 18411974789284180931
14115302 16 18187087294797740526
14614273 12 18262234396440831221
14911166 2 18339070584340732751
14993402 34 17894914027188970726
15207287 21 17846779620033387414
15536298 74 18198903617787483194
16945 1 18411418445069036595
17846911 113 18413387648323499905
193761 8 17907015071780882641
20201158 50 17917436449036636502
20510252 161 18271805688078658992
20645476 183 17751093598271100654
21501502 16 18124312710166764683
2334 1 17762898067234514889
23402539 116 18272641346700639932
23463225 33 18334293137192666602
23552423 10 18118966884727697067
23557571 272 17988650666280340116
23559900 14 18341610464996830976
2748010 2 17905319981686578419
353137 74 18338517430769954473
43471831 8 18263922150931681322
53655031 270 18410291380820069795
537710 114 18335423486701309165
69090 78 18131626803016828686
7364860 26 18054510201313448150
81228 2 18200615612788597344
9709674 26 18342463617010721862

> <PUBCHEM_SHAPE_MULTIPOLES>
279.13
6.58
2.11
0.83
2.71
0.17
-0.22
-1.24
-0.42
-0.26
0.33
0.36
0.09
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
562.629

> <PUBCHEM_SHAPE_VOLUME>
166.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043228: 2-chloro-N-(2,4,6-trimethylphenyl)acetamide

Structure for CHEM043228: 2-chloro-N-(2,4,6-trimethylphenyl)acetamide