ContaminantDB: Showing structure for CHEM044521: Guanidine, N-methyl-N'-nitro-

20237
  -OEChem-10101915503D

14 13  0     0  0  0  0  0  0999 V2000
    2.7317    0.3340    0.0009 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3127   -1.3483   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    0.7871   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -0.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    1.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -0.1457    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7683    0.4528   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -0.9292    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    1.7811   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442    1.5864    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    2.5245    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169   -1.9992    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -0.4969   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -0.4971    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
20237

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
13
10
9
3
16
4
5
2
15
6
12
8
7
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.52
10 0.4
11 0.4
2 -0.52
3 -0.45
4 -0.7
5 -0.85
6 1.04
7 0.55
8 0.25
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 donor
4 3 4 5 7 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00004F0D00000001

> <PUBCHEM_MMFF94_ENERGY>
22.6269

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.509

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18409166644706809622
16714656 1 18341614862204526511
21040471 1 18050286968460654757
23552423 10 18188495661739812614
24536 1 18266723710785019604
29004967 10 18335987583321327867
5460574 1 9295298234968851170

> <PUBCHEM_SHAPE_MULTIPOLES>
132.97
3.54
1.36
0.54
0.44
0.19
0
-0.69
0
-0.46
0
-0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
248.048

> <PUBCHEM_SHAPE_VOLUME>
83.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044521: Guanidine, N-methyl-N'-nitro-

Structure for CHEM044521: Guanidine, N-methyl-N'-nitro-