SynCED: Showing structure for CHEM004283: N-Nitroso-N-methylurethane

12001
  -OEChem-10091907353D

17 16  0     0  0  0  0  0  0999 V2000
    1.0760    0.2862   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -1.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    1.5374    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650   -0.2494   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    1.2221   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -0.1216    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    1.1100    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -0.7239   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -1.1449    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -0.7208    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -0.7214   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876    0.8344    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    1.7292   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    1.7298    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -0.9597    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -2.1905    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -0.9598   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12001

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
15
16
21
6
12
24
5
22
3
10
19
17
25
18
2
4
26
7
9
14
8
23
13
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
2 -0.57
3 -0.16
4 -0.18
5 -0.02
6 0.28
8 0.78
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00002EE100000001

> <PUBCHEM_MMFF94_ENERGY>
10.938

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17561078159375035894
14325111 11 18410855469097917504
14390081 3 18413106147687943568
16714656 1 18268148836731704854
20653085 51 18339938047106279160
21040471 1 18338516343895412614
23552423 10 18335702689545738402
5084963 1 18130510833089906274

> <PUBCHEM_SHAPE_MULTIPOLES>
157.65
4.57
1.67
0.56
2.31
0.01
0
1.65
0
-0.82
0
0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
287.757

> <PUBCHEM_SHAPE_VOLUME>
100.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM004283: N-Nitroso-N-methylurethane

Structure for CHEM004283: N-Nitroso-N-methylurethane