ContaminantDB: Showing structure for CHEM042578: 4-amino-6-hydroxybenzol-1,3-disulfonamid

71414356
  -OEChem-10101914363D

25 25  0     0  0  0  0  0  0999 V2000
   -2.7009    0.9057   -0.0971 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    0.8900    0.0966 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746   -2.1034    0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126    2.2179   -0.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258    0.0685   -0.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    2.2062    0.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273    0.0446    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -2.1297   -0.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    1.0720    1.5693 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    1.0531   -1.5700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -0.0064   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -0.0069    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.6908    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -1.4014   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -1.4019    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -2.0990    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    1.7771    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -3.1868    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -3.1412   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117   -1.6668   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    2.0038    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208    0.5337    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    1.9860   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    0.5080   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -3.0552    0.0798 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  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71414356

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
10
9
13
2
8
12
1
14
11
7
5
15
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.45
10 -0.98
11 -0.01
12 -0.01
13 -0.15
14 0.1
15 0.08
16 -0.15
17 0.15
18 0.15
19 0.4
2 1.45
20 0.4
21 0.42
22 0.42
23 0.42
24 0.42
25 0.45
3 -0.53
4 -0.65
5 -0.65
6 -0.65
7 -0.65
8 -0.9
9 -0.98

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
1 9 donor
6 11 12 13 14 15 16 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>
9

> <PUBCHEM_CONFORMER_ID>
0441B25400000003

> <PUBCHEM_MMFF94_ENERGY>
18.5923

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.783

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410567392382030472
10967382 1 18410851032016886112
10980938 120 18337954485064079682
11132069 177 18335975445675248912
11206711 2 18268147741588865295
12491281 212 18411709793590069979
13140716 1 18410577240742456403
13380535 21 18338812159741674279
13380535 76 18410567388082100231
13583140 156 16732979804194368969
13897977 150 18411976979226404271
14144814 61 18411134723249566641
14614273 12 18336253648008082581
14897335 6 18411411808769837079
15309172 13 18410017628410763729
15442244 35 18267297630138052290
15775835 57 18410580582221386693
16945 1 18410858758663058113
18186145 218 18130510725536518549
20510252 161 18053946435210135225
20671657 1 18412546474995022690
21501502 16 18410572889940513642
21524375 3 18410572889940403203
2334 1 18410294743568725647
23402539 116 18054776545093806671
23463225 33 18261385659447644066
23557571 272 17840872098554603318
23559900 14 18200888348735774004
2748010 2 18410581690344353543
3071541 158 17974853874041887974
53812653 166 18342734139498509280
6333449 129 18340485672479218687
7364860 26 18341891827771862766
81228 2 17906175401047491435

> <PUBCHEM_SHAPE_MULTIPOLES>
292.68
5.78
2.41
0.94
0.1
0.54
0
-2.11
0.01
-0.08
0
0
-0.38
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.076

> <PUBCHEM_SHAPE_VOLUME>
171.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042578: 4-amino-6-hydroxybenzol-1,3-disulfonamid

Structure for CHEM042578: 4-amino-6-hydroxybenzol-1,3-disulfonamid