ContaminantDB: Showing structure for CHEM045229: 2,3-Dimercapto-1-propanesulfonic acid

6321
  -OEChem-10101916133D

17 16  0     1  0  0  0  0  0999 V2000
    1.5989    0.2136    0.0685 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -1.8968   -0.0628 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    1.3514    0.2082 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.6861   -0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978    0.3885    1.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    1.3442   -0.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -0.5227    0.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3264   -0.9643   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    0.7722   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -0.3760    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -1.8983    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -1.1155   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    1.5996   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968    0.6568   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -2.7973    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -1.4439    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    1.5001    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6321

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.38
15 0.18
16 0.5
17 0.18
2 -0.41
3 -0.41
4 -0.68
5 -0.65
6 -0.65
7 0.23
8 0.11
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
1 6 acceptor
4 1 4 5 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000018B100000001

> <PUBCHEM_MMFF94_ENERGY>
12.9401

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.351

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17775284988548646851
14252887 29 10954325990304076397
14390081 3 18060128804889801001
19973954 147 18338517550886704941
20653091 64 17750506450614072384
207724 885 18188496748482310184
21028194 46 18202000976359994369
21040471 1 18339640045068994117
23235685 24 18338233752359210333
23552423 10 18260829344807478759
24536 1 18336534027578222086
29004967 10 15913063035537614950
3248919 1 18337099163733365535
5084963 1 18270969045370687114

> <PUBCHEM_SHAPE_MULTIPOLES>
179.16
4.38
1.77
0.92
0.27
0.43
0.22
-0.76
0.08
1.38
-0.14
-0.37
-0.16
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
301.581

> <PUBCHEM_SHAPE_VOLUME>
123.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045229: 2,3-Dimercapto-1-propanesulfonic acid

Structure for CHEM045229: 2,3-Dimercapto-1-propanesulfonic acid