ContaminantDB: Showing structure for CHEM059989: 2-Nitro-3-[(phenylsulfonyl)methyl]thiophene

2801663
  -OEChem-09192601033D

27 28  0     0  0  0  0  0  0999 V2000
   -0.6084    0.4681   -0.7471 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723    0.3893   -0.0212 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -0.6479   -1.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    1.8257   -1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -2.1664    0.3213 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5407   -2.3946   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -1.6615    0.1405 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3390    0.4420    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    0.7040    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    0.1450   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -0.2709    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    2.0085    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900    1.2007    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -1.1688   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    1.9827    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978    0.9423    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176   -1.4269    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617   -0.3715    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    1.2435    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -0.4895    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    2.9238    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    2.2309    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -2.0067   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    2.8233    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    1.7640    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783   -2.4500    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798   -0.5726    0.9070 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  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
2801663

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
3
5
7
2
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.2
10 -0.01
11 0.12
12 -0.15
13 -0.15
14 -0.15
15 -0.11
16 -0.15
17 -0.15
18 -0.15
2 -0.08
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.65
4 -0.65
5 -0.52
6 -0.52
7 0.96
8 0.29
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
5 2 9 11 12 15 rings
6 10 13 14 16 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
002ABFFF00000001

> <PUBCHEM_MMFF94_ENERGY>
31.6804

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18270113664416501993
10493431 412 18124310773195023504
10616163 171 18268711786864838015
11552529 35 17987234611526383475
12107183 9 17910401580574384769
12251169 10 18342457054036475173
12507560 40 18408886218277287901
12633257 1 18196091049647017907
12670546 56 18060133271634696281
12892183 10 18342177808269259993
13296908 3 17749100072226222365
13533116 47 18342734127130799235
13583140 156 18341041999994288853
13760787 19 18201721794663607261
14252887 29 18041001760436544841
14289901 80 18341611559680592337
14341114 176 18341341028291140233
14790565 3 18120942969048016948
15196674 1 18410856551414150827
15219456 202 18335695014391415573
15375358 24 17894906365056998451
15375462 189 18130781282969918600
15375462 6 18410853274148414517
15442244 35 18270121184419200384
15536298 74 18411982455389022955
16752209 62 16271934765867679089
17804303 29 18338805494411237055
17834072 33 18342734156878883839
17834074 16 18410292501732557523
1813 80 17022907843531912533
19050596 39 18411979182571111465
19422 9 18342737412078926931
20233049 118 16917069975170864088
20645477 70 18343017766027280711
21041028 32 18199463264942384224
21065198 48 18272092699579047521
21065198 57 18411138004989611641
21065199 12 18410576197539767201
21673915 165 18266457788085867587
221490 88 18409454669799154458
23402539 116 17313374626498141332
23557571 272 17385715881229186477
23559900 14 18339920424538933137
31174 14 18410569574531437132
3286 77 17968371231015646810
3323516 105 18408605846874998850
4214541 1 18411982438536311921
449060 50 18409166644918072425
5104073 3 18410576171738198707
6049 1 18114732725251633100
6442390 28 18265897050245981266
77779 3 18411983567954266809
8272917 22 18343026570678406882
9709674 26 18335987553341362219

> <PUBCHEM_SHAPE_MULTIPOLES>
349.67
9.35
2.19
0.93
4.1
0.65
-0.23
0.09
1.77
-1.7
0.04
0.16
-0.13
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.786

> <PUBCHEM_SHAPE_VOLUME>
200.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM059989: 2-Nitro-3-[(phenylsulfonyl)methyl]thiophene

Structure for CHEM059989: 2-Nitro-3-[(phenylsulfonyl)methyl]thiophene