ContaminantDB: Showing structure for CHEM020572: Methyl toluene-4-sulfonate

6645
  -OEChem-10091914583D

22 22  0     0  0  0  0  0  0999 V2000
    1.7748    0.0039    0.4352 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   -0.0039   -1.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    1.2713    1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -1.2589    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    0.0009    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -0.0023   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480    1.2080    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -1.2080    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307    1.2064   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -1.2096   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999   -0.0043   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -0.0035   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308    2.1619    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -2.1601    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582    2.1533   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -2.1578   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596   -0.8806    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    0.8801    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369   -0.0141   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   -0.9001   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    0.8914   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -0.0012   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6645

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.49
10 -0.15
11 0.14
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.46
3 -0.65
4 -0.65
5 -0.01
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000019F500000001

> <PUBCHEM_MMFF94_ENERGY>
17.1182

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.24

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18271248321909561735
12897270 3 18411419526783636086
12932764 1 18410568492067621259
14325111 11 18410845552145148665
14911166 2 18411699894181024125
14993402 34 18113621192173652965
15219456 202 17917430994481021976
15310529 11 16660638549130833021
15775835 57 18187650175905064972
16945 1 18412538799946298699
18186145 218 18272927215903855729
19026448 4 15985095315381016195
19026448 5 15864061079695676161
20201158 50 17775012271163383358
20279233 1 17989487441810180582
20523700 14 18114183055194535871
20645464 45 18058716004987533042
20645476 183 17894917359999657535
20711985 344 17987247629060620040
21119208 17 18040724662231819678
21293036 1 18409173215969881821
23552423 10 18189332553423680589
23559900 14 18341900714733898948
2748010 2 18122617525303514059
3248919 1 17167854275172394891
369184 2 18339629101550307419
5084963 1 17822845360451034073
7364860 26 18340759369650231058
8030462 33 18333729108912134747

> <PUBCHEM_SHAPE_MULTIPOLES>
233.2
6.14
1.32
1
0.09
0
0.07
-0.02
1.88
0.2
-0.23
-0.98
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.715

> <PUBCHEM_SHAPE_VOLUME>
138.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020572: Methyl toluene-4-sulfonate

Structure for CHEM020572: Methyl toluene-4-sulfonate