ContaminantDB: Showing structure for CHEM018960: Nihydrazone

9561033
  -OEChem-10091913473D

21 21  0     0  0  0  0  0  0999 V2000
   -1.5290   -0.6432   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8940    0.3084    0.0069 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9367   -1.6671   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193    1.1741   -0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -0.4038    0.0019 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9644    0.1404   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688   -0.6406   -0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    0.1451   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    1.4648    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    0.2051    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    1.5127    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -0.5215   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -0.0367   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337   -1.0376    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    2.3021    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    2.3948    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -1.6273   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -1.6489   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956   -1.9077   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451   -0.5754   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -1.3609    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
9561033

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.28
10 0.22
11 -0.15
12 0.47
13 0.57
14 0.06
15 0.15
16 0.15
17 0.06
18 0.37
2 -0.52
3 -0.52
4 -0.57
5 0.96
6 -0.51
7 -0.37
8 0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 donor
5 1 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0091E3C900000001

> <PUBCHEM_MMFF94_ENERGY>
19.7781

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.695

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18260545628284795717
13081056 2 18413107256332902832
13167823 11 18408881807230096794
13214271 11 18273494555303148373
13533116 47 17386277697712149082
14123238 8 17989768899712341678
14943859 89 10015863180268841189
17834072 33 18333171678614096686
17834076 25 8790880788043461634
187816 3 17167863062854908465
1986462 14 18338238167886095676
200 152 17821729433463533899
20645477 70 18271248214846953806
22485316 2 18409445886379790435
2297311 6 18201449047398149852
23402539 116 18410005542130245263
23557571 272 18270968938154929452
23559900 14 18408601487657149904
42 15 18410293593044634286
4214541 1 18338516335685305632
42788 4 18410573980867039845
4463277 17 18409731760009738641
5104073 3 18413107238984106120
5374978 207 18409724067586057816
77779 3 18411983533826539376

> <PUBCHEM_SHAPE_MULTIPOLES>
249.69
11.01
1.35
0.57
7.79
0.14
0
-2.4
0.04
-0.52
0
0.04
0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.777

> <PUBCHEM_SHAPE_VOLUME>
144

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018960: Nihydrazone

Structure for CHEM018960: Nihydrazone