ContaminantDB: Showing structure for CHEM042633: 1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide

7020764
  -OEChem-10101914373D

27 27  0     0  0  0  0  0  0999 V2000
    2.3779   -0.4360    0.4996 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126    0.5221    1.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802   -1.8201    0.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891   -0.4014   -0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327    0.3313    0.3129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -0.8103    0.3315 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    0.1896   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    0.2270   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926    1.3702   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379   -0.8816   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567    0.2966    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    1.4050    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -0.8467   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    0.8543   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    1.1941   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -0.4688   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    2.2403    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   -1.7769   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -1.2386   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761    2.3021    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.7263   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229    0.8272   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740    1.7202   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    0.9519   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    1.1560    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720   -0.5507    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631   -1.2118    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7020764

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
11
6
12
5
10
7
9
3
13
8
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.33
10 -0.15
11 0.1
12 -0.15
13 -0.15
14 0.36
17 0.15
18 0.15
19 0.42
2 -0.65
20 0.15
21 0.15
25 0.4
26 0.36
27 0.36
3 -0.65
4 -0.91
5 -0.51
6 -0.71
7 0.25
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
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>
006B20DC00000002

> <PUBCHEM_MMFF94_ENERGY>
32.8378

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.993

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 14333408956145659940
11401426 45 11891332079879240013
12119455 92 15841550752054124429
12251169 10 18131909373225699081
12932764 1 18059558175207566404
13581323 91 18343580720227878071
14943859 89 10231752288546189165
15207287 21 13984382179969201184
15375358 24 13839986620496220148
15375462 189 18409441488333279482
15775835 57 18272651225262648514
16945 1 18340187657430561381
17834072 33 18187368778237700871
18175812 5 16916781924398522573
18186145 218 14476952355262329053
19422 9 18263926549199173162
200 152 16081087082305165005
20201158 50 13406797705222827888
20279233 1 14129062503920443464
20510252 161 17988368057310905345
20645477 70 15213285401032003675
20653085 51 12319157547457396523
22445834 79 18335977562978139818
22485316 2 15863785101960632371
23402539 116 17917987274766944869
23532345 42 18341322375100565089
2748010 2 17913222957724046069
474 4 17750806634869784252
57005193 9 11530478947743911616
74978 22 11599424937039450180

> <PUBCHEM_SHAPE_MULTIPOLES>
265.28
7.84
1.35
1
0.23
0.04
0.11
0.25
0.6
0.04
0.11
-0.51
0.02
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.896

> <PUBCHEM_SHAPE_VOLUME>
158.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042633: 1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide

Structure for CHEM042633: 1-(4-hydrazinylphenyl)-N-methylmethanesulfonamide