ContaminantDB: Showing structure for CHEM015666: 2-Amino-p-benzenedisulfonic acid

60988
  -OEChem-10091913073D

22 22  0     0  0  0  0  0  0999 V2000
    3.0442    0.3064    0.0554 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368    0.0471    0.0622 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -0.1865   -1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    0.0550   -1.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.7099    0.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -0.6683    1.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -1.2407    0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025    1.2866    0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -2.2395    0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.2032    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    0.1068    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -1.0280    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -1.0763    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    1.3863    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    1.3380    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556   -2.0402    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    2.3614    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    2.2724    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -3.1204    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -2.2420    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    0.3655   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493   -0.7124   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60988

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.49
10 -0.01
11 -0.01
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 1.49
20 0.4
21 0.5
22 0.5
3 -0.68
4 -0.68
5 -0.65
6 -0.65
7 -0.65
8 -0.65
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
1 9 donor
4 1 3 5 6 anion
4 2 4 7 8 anion
6 10 11 12 13 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>
0000EE3C00000001

> <PUBCHEM_MMFF94_ENERGY>
31.4596

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.936

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334573555380510568
11132069 177 18343014501867648120
11471102 20 18410287012622045364
11543360 7 16486968552619191917
11806522 49 18269551809716839535
12032990 46 18412834598259243731
13296908 3 18059861653328095301
13380535 76 18409444791010474099
13581323 91 15140689098131478329
13760787 5 18260548904901828381
14144814 61 18409730659891300177
14251717 144 18341603815532791031
14289901 80 16128371601269269867
14325111 11 18411139155624290977
14993402 34 18409167735633894484
16945 1 18410855447264391416
18186145 218 18408044017618021468
18522853 295 18411421709186250162
19026448 4 15769772450859259665
19026448 5 15698005153671365865
193761 8 17834395614142128024
200 152 18271798086608790151
20201158 50 18335136475564559995
20281475 54 18335703819084895827
20645476 183 17677344942786478582
20645477 70 18410004412411635847
21501502 16 18122908633454117241
23402539 116 18059849554663899644
23463225 33 18334290951069883904
23559900 14 18335979749623188106
2748010 2 18122063375279185320
4990 188 17988374697424952822
53812653 166 18342737416258005777
581208 293 18272928319520254374
633830 44 18343872112268517556
7364860 26 18198343944730513510

> <PUBCHEM_SHAPE_MULTIPOLES>
276.2
6.96
1.67
0.92
1.41
0.22
-0.26
-0.58
-0.27
-0.37
0.18
0.02
0.04
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.4

> <PUBCHEM_SHAPE_VOLUME>
161.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015666: 2-Amino-p-benzenedisulfonic acid

Structure for CHEM015666: 2-Amino-p-benzenedisulfonic acid