ContaminantDB: Showing structure for CHEM036098: Homocysteinesulfinic acid

161712
  -OEChem-09032121163D

19 18  0     1  0  0  0  0  0999 V2000
    2.7853    0.1285   -0.5703 S   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3985    1.6059    0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -0.7512    0.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -0.1313   -0.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    1.5445   -0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -1.8197    0.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551    0.1480   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088   -0.4356    0.4519 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3162   -0.6144    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440    0.3253    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    1.2002    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475    0.1591   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -0.4144    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -0.5856    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -1.6593   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -1.8585   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -2.1973    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965    2.1135    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -0.2249    0.5562 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  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161712

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
46
44
5
43
23
41
47
37
38
45
34
33
28
27
49
16
48
10
22
11
35
42
50
4
31
25
9
21
51
1
39
40
14
24
32
36
17
29
2
18
12
8
15
6
3
20
30
19
26
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.36
10 0.66
16 0.36
17 0.36
18 0.5
19 0.5
2 -0.65
3 -0.55
4 -0.57
5 -0.5
6 -0.99
8 0.33
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
1 6 cation
1 6 donor
3 2 4 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000277B000000007

> <PUBCHEM_MMFF94_ENERGY>
6.101

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18413672404813675084
12932764 1 18265912400321869098
14144814 61 18408043987690140560
14325111 11 18409451405475893916
14390081 3 18410858775901137984
20653085 51 18200047131138357441
21293036 1 16056876948705455374
23402539 116 18271515442973466869
3248919 1 17632027402673907854
93112 12 18411141359332767582

> <PUBCHEM_SHAPE_MULTIPOLES>
181.19
6.06
1.39
0.71
2.18
0.08
-0.04
0.77
-0.37
-0.18
0.12
-0.02
0
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
328.506

> <PUBCHEM_SHAPE_VOLUME>
116.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM036098: Homocysteinesulfinic acid

Structure for CHEM036098: Homocysteinesulfinic acid