ContaminantDB: Showing structure for CHEM011175: Ethanol, 2-[(4-aminophenyl)sulfonyl]-, hydrogen sulfate (ester)

75615
  -OEChem-10101915413D

28 28  0     0  0  0  0  0  0999 V2000
   -0.0981    0.4689   -0.5066 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942   -0.2470    0.0990 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -0.3069    0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -0.6478   -1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541    1.8271   -1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -1.4445   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074    1.0096   -0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -0.5957    1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708   -0.6046    0.4314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    0.4343    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    0.1540   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    0.6926    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    1.2137   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -1.1574   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260    0.9620    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -1.4091   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015   -0.3493    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    1.1915    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -0.5603    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    1.6747    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    0.6784    2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    2.2420    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -1.9984   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006    1.7961    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810   -2.4354   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5084    0.1628    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151   -1.5555    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591   -2.3066   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  6 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75615

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
6
16
7
19
17
12
25
22
3
4
2
11
18
23
5
14
8
13
10
24
20
9
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.2
10 0.11
11 -0.01
12 0.28
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.1
2 1.67
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
28 0.5
3 -0.46
4 -0.65
5 -0.65
6 -0.68
7 -0.65
8 -0.65
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
1 9 donor
4 2 6 7 8 anion
6 11 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0001275F00000001

> <PUBCHEM_MMFF94_ENERGY>
28.746

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.748

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 17022910051445750190
11401426 45 11384114146224514305
12236239 1 17603304856268888469
124424 183 17489866051150503569
12507557 5 15482665819047281995
13288520 33 18114180839645304963
13533116 47 16128383631963497606
13675066 3 17346591980774447104
14341114 176 18202288008618132945
14573314 32 18130791126787132149
17804303 29 18343300392339894281
17834072 33 18187928416771518684
1813 80 17676493821717099756
200 152 15502371214378293213
21267235 1 18333739035204054539
2297311 6 18342185448583556325
23175994 123 17060340738374447921
23402539 116 17967808327847702445
23557571 272 18339088081652738836
23559900 14 18270675480008368976
3004659 81 18411704253952936222
351380 180 9295285036734966586
42 15 18343020008226698595
465052 167 17988929989314769054
77779 3 18412544327395323720

> <PUBCHEM_SHAPE_MULTIPOLES>
317.35
11.86
1.39
1.05
4.19
0.02
0.06
-2.95
1.58
-0.29
-0.25
0.86
0.05
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.459

> <PUBCHEM_SHAPE_VOLUME>
189.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011175: Ethanol, 2-[(4-aminophenyl)sulfonyl]-, hydrogen sulfate (ester)

Structure for CHEM011175: Ethanol, 2-[(4-aminophenyl)sulfonyl]-, hydrogen sulfate (ester)