ContaminantDB: Showing structure for CHEM021248: Guanylurea

8859
  -OEChem-10091916043D

13 12  0     0  0  0  0  0  0999 V2000
    1.3523   -1.1737   -0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.7098   -0.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    0.7636   -0.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -1.2258    0.3659 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.8181    0.3420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    0.0906    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    0.0174   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    0.3006    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    1.7453   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   -1.8581    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -1.6065    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    1.8029    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    0.4468    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8859

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.4
11 0.4
12 0.37
13 0.37
2 -0.66
3 -0.85
4 -0.85
5 -0.8
6 0.55
7 0.84
8 0.4
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000229B00000001

> <PUBCHEM_MMFF94_ENERGY>
18.809

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.556

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18131064956743453840
20096714 4 18411419483833982601
21040471 1 18334580105247718093
24536 1 18408317808781980557
29004967 10 18411987978632433216
5460574 1 9151173160094648717

> <PUBCHEM_SHAPE_MULTIPOLES>
118.26
2.84
1.15
0.6
0.09
0.28
0
-0.53
0.14
0.02
0.02
-0.03
0.02
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
224.165

> <PUBCHEM_SHAPE_VOLUME>
71.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM021248: Guanylurea

Structure for CHEM021248: Guanylurea