ContaminantDB: Showing structure for CHEM064530: O-Toluenesulfonyl chloride, 5-nitro-

8457
  -OEChem-09222613373D

20 20  0     0  0  0  0  0  0999 V2000
    3.0322   -0.6546    1.6753 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -0.9290   -0.1852 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -0.2955   -1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -2.3413   -0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627    0.0734    0.0917 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9195   -1.8548   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -0.6008    0.0240 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7547    0.0143   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921    1.4079   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707   -0.6517   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    2.1354    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    0.0759   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    1.4694    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    2.1517   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -1.7373   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857    3.2214    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.0687    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    1.8400    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    2.0813   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    3.2221    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
8457

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.19
10 -0.15
11 -0.15
12 0.13
13 -0.15
14 0.14
15 0.15
16 0.15
17 0.15
2 1.49
3 -0.65
4 -0.65
5 -0.52
6 -0.52
7 0.91
8 -0.01
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 5 anion
1 6 acceptor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000210900000001

> <PUBCHEM_MMFF94_ENERGY>
33.2022

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408322185744045433
10857977 72 18341884148248550560
10967382 1 18411421738850042653
10980938 120 18266743660913540197
12553582 1 18410577275355207095
12932764 1 17967247611556706943
14128692 85 18411992355214845716
14178342 30 18269548343235022970
161256 15 18410857680806063276
16945 1 18339078181441852229
17990270 104 18410577258211916810
193761 8 18339082588157789493
20201158 50 18409167709895836531
20559304 39 18409167680052364674
20645477 70 18337667641805841879
20715346 28 17846206701423701556
20871998 184 18057598759471511878
20871998 22 18340487768354765322
21501502 16 18409733958452953297
21501925 9 18339912792519204673
2334 1 18123187080573901159
23463225 33 18336259140991919504
23552423 10 18335146426713816437
23559900 14 18196649589180839302
2748010 2 18049730907671485222
528862 383 18263919015689567632
5902787 121 18261667159867332035
7364860 26 18271247222044720416
81228 2 18194121806946830801
81539 233 18044090387583974348

> <PUBCHEM_SHAPE_MULTIPOLES>
265.37
5.27
2.29
0.9
2.43
0.46
-0.24
-2.04
-0.51
-0.4
0.11
-0.93
-0.16
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
534.569

> <PUBCHEM_SHAPE_VOLUME>
158

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064530: O-Toluenesulfonyl chloride, 5-nitro-

Structure for CHEM064530: O-Toluenesulfonyl chloride, 5-nitro-