ContaminantDB: Showing structure for CHEM009480: 2-Pyridinesulfonamide, 3-(ethylsulfonyl)-

164047
  -OEChem-10091917053D

25 25  0     0  0  0  0  0  0999 V2000
   -1.6275    0.1347   -0.5579 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -1.7110    0.1447 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    1.2246   -0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -0.9998   -1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -2.1665    1.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -2.1459    0.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    0.5179    0.3600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -2.1054   -1.4737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    0.8157   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -0.5184    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    0.0277    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120    2.1954   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    0.1301    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    2.7374    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    1.8635    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -1.5797    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -0.3727    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    2.8727   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -0.3081    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460    1.2058    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706   -0.0129    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    3.8098    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    2.2357    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -2.5130   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -2.4924   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164047

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.2
10 0.11
11 0.3
12 -0.15
14 -0.15
15 0.16
18 0.15
2 1.45
22 0.15
23 0.15
24 0.42
25 0.42
3 -0.65
4 -0.65
5 -0.65
6 -0.65
7 -0.62
8 -0.98
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
6 7 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000280CF00000001

> <PUBCHEM_MMFF94_ENERGY>
26.536

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.587

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18342186578513272681
11067466 332 17896621602827063673
11471102 22 18261115187955671489
12423570 1 17771039632414874638
12524768 44 18270676446417825191
14115302 16 17100037312794229151
14817 1 15466550452832755203
15309172 13 18046910660394076385
15490181 7 18192984040145387508
15775835 57 18126571355968753329
15852999 172 16300039425904354847
161256 15 18268444446509025284
16945 1 18116984679705109624
19049666 15 18041838390370487881
20711985 344 17260755040497253366
21061003 4 18265056821098081483
21524375 3 18125160699555768328
22802520 49 16904689177821070126
2334 1 18266455404257504032
2748010 2 18194109721003707796
31174 14 18261684718083826883
430814 3 17915756451119793785
5084963 1 17912350224005199653
528862 383 18411706503919466731
576247 118 17766869150445642287
81228 2 17330833522311202624

> <PUBCHEM_SHAPE_MULTIPOLES>
282.95
3.85
2.91
1.2
2.15
0.53
-0.14
-1.22
1.27
-1.92
-0.11
0.64
0.36
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
562.947

> <PUBCHEM_SHAPE_VOLUME>
167.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009480: 2-Pyridinesulfonamide, 3-(ethylsulfonyl)-

Structure for CHEM009480: 2-Pyridinesulfonamide, 3-(ethylsulfonyl)-