ContaminantDB: Showing structure for CHEM008752: Sulfonyl azide intermediate

17024579
  -OEChem-10091909353D

22 23  0     0  0  0  0  0  0999 V2000
   -2.4000    1.6385   -0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -1.3849   -0.1473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -1.3370   -0.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -0.5491    0.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -0.1834    0.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346    0.1228   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    1.0892    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -0.3786    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -0.1627   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.7480   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -0.0315   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    0.4287   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808    0.1185   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    1.5402    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    1.7307    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -0.7222    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -0.9066    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    1.8207   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -2.2894   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -1.5366    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216   -0.5498    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094   -0.6848   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17024579

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.15
11 0.2
12 0.72
13 0.1
14 0.1
15 0.1
16 0.1
17 0.1
18 0.15
19 0.27
2 0.3
20 0.37
21 0.36
22 0.36
3 -0.71
4 -0.42
5 -0.73
6 -0.01
7 -0.2
8 -0.2
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
5 2 3 9 10 11 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>
6

> <PUBCHEM_CONFORMER_ID>
0103C64300000001

> <PUBCHEM_MMFF94_ENERGY>
14.6462

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.002

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040156218856938436
11062470 55 13183021825962064858
12032990 46 18409736136090724966
12251169 10 18334008432701093184
12932764 1 16701727276853676301
13380535 76 18410013242885683631
14144814 61 18334574633691543528
14325111 11 18410855438938272420
18186145 218 17846225418933388572
20281407 28 10809344429877627244
20871999 31 10303514122398883128
21028194 46 18413109450718078876
22485316 2 7925910370428332968
23402539 116 18261384568678944871
23402655 69 18196920103559480965
2748010 2 18192438467576840167
3248919 1 17023199200938109919
42 15 18114178618894102962
69090 78 18060134370708571838
7364860 26 18126285242580571238

> <PUBCHEM_SHAPE_MULTIPOLES>
221.16
7.1
1.24
0.68
1.41
0.06
0
0.73
-1.34
0.09
-0.01
-0.26
0.02
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.833

> <PUBCHEM_SHAPE_VOLUME>
127

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008752: Sulfonyl azide intermediate

Structure for CHEM008752: Sulfonyl azide intermediate