ContaminantDB: Showing structure for CHEM010033: Urea, N,N''-methylenebis-

61645
  -OEChem-10091910003D

17 16  0     0  0  0  0  0  0999 V2000
   -1.5210   -1.2475    0.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -1.2478    0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    1.0025    0.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    1.0024    0.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -0.1432   -0.8701 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -0.1432   -0.8698 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2067    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -0.2149   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -0.2150   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.5305    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2428    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589    1.7842   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    1.7842   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528    0.7184   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -0.9545   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532    0.7186   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -0.9545   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61645

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
12 0.37
13 0.37
14 0.37
15 0.37
16 0.37
17 0.37
2 -0.57
3 -0.73
4 -0.73
5 -0.8
6 -0.8
7 0.6
8 0.69
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000F0CD00000001

> <PUBCHEM_MMFF94_ENERGY>
6.944

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.583

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18187087277628414332
14390081 3 13117998898744583165
15310529 11 16805323279750293363
18185500 45 18264208015353892682
20201158 50 18411978065805910823
23552423 10 18335419127240996845
23552449 11 17416948681763638457
29004967 10 18130224955697974752

> <PUBCHEM_SHAPE_MULTIPOLES>
153.55
4.03
1.27
0.84
0
0.1
0.03
-0.97
1.36
0
-0.29
0
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
288.311

> <PUBCHEM_SHAPE_VOLUME>
93.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010033: Urea, N,N''-methylenebis-

Structure for CHEM010033: Urea, N,N''-methylenebis-