ContaminantDB: Showing structure for CHEM045468: N-[4-[(2-hydroxyethyl)sulphonyl]phenyl]acetamide

33798
  -OEChem-10101916263D

29 29  0     0  0  0  0  0  0999 V2000
    2.4883    0.1769   -0.5163 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598   -1.0346   -1.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018    1.4573   -1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838   -0.5249    0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379    1.4886    0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -0.6912    0.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044    0.3420    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -0.0789   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    1.0119   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707   -1.3740   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027    0.5736    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690   -0.4871   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    0.8078   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -1.5781   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    0.2708    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154   -0.3604    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    1.1777    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -0.5887    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751    2.0288   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -2.2377   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684    1.4802    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512    0.6786    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762    1.7008   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -2.5925    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274   -1.6639    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350   -0.3280    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9372   -1.0099   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4808    0.4180    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7316   -0.9478    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33798

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.2
10 -0.15
11 0.28
12 0.12
13 -0.15
14 -0.15
15 0.57
16 0.06
19 0.15
2 -0.65
20 0.15
23 0.15
24 0.15
25 0.37
26 0.4
3 -0.65
4 -0.68
5 -0.57
6 -0.55
7 0.11
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 donor
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000840600000001

> <PUBCHEM_MMFF94_ENERGY>
29.293

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.543

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412546509338729023
11287383 113 16200149928355094887
11401426 45 18343299275785469399
11543360 7 15051727603817380005
12119455 92 17132109152221916860
12236239 1 17530964674688986632
12251169 10 18187361043302254866
12670546 56 16443339880090346557
12714333 28 14117516549475899162
13533116 47 17703231720033909742
13675066 3 18413390942679616303
13760787 5 17749386018126777287
13862211 1 18334857251535957627
14251718 22 14261344782671489181
15048467 5 13973967606004694483
15536298 74 18271812272026075151
17846911 113 18342455954218840329
1813 80 16515965857558294590
18186145 218 17203341017269630563
19784866 240 15357971214684744818
20279233 1 17775290486265145302
20645477 56 18131631214116773655
20645477 70 13551183382023293368
21618674 25 17632855352120197770
23402539 116 18202272615481665853
23402655 69 11383843645005347939
23557571 272 17703226351002854510
23559900 14 18271538550140346550
26918003 58 16370724833540948793
2916195 48 17846210073036456417
300161 21 13326854413996095377
351380 180 17560796641258735640
3545911 37 17918276462977430474
4047638 21 17203614791180146951
4072396 5 18260820484648441971
42 15 17385720296629334280
449060 50 17775564260159726953
465052 167 17167868568649710186
5104073 3 18188781668350119977
5374978 207 18334858341887971160
69090 78 17917988390804554391
7364860 26 18129381497536924134

> <PUBCHEM_SHAPE_MULTIPOLES>
304.66
10.79
1.36
0.96
3.81
0.09
0.03
-1.07
3.1
0.21
-0.17
-1.07
-0.11
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.331

> <PUBCHEM_SHAPE_VOLUME>
179

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045468: N-[4-[(2-hydroxyethyl)sulphonyl]phenyl]acetamide

Structure for CHEM045468: N-[4-[(2-hydroxyethyl)sulphonyl]phenyl]acetamide