ContaminantDB: Showing structure for CHEM016023: Dinitrosopentamethylenetetramine

7549
  -OEChem-10091911123D

23 24  0     0  0  0  0  0  0999 V2000
    2.3371    2.1298    0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510    2.1253    0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -1.5997   -0.9435 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -0.9981    1.3959 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.2666   -0.1863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    0.2654   -0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    0.9792   -0.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226    0.9689   -0.3560 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -2.1131    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -0.8105   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -0.2014    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442   -0.8117   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255   -0.2009    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -2.7612    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -2.7609    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -1.5030   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -0.3916   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.6461    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.8199    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -0.3961   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -1.5062   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -0.8178    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892    0.6498    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  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
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7549

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.16
10 0.54
11 0.54
12 0.54
13 0.54
2 -0.16
3 -0.81
4 -0.81
5 -0.36
6 -0.36
7 -0.01
8 -0.01
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 cation
1 4 cation
6 3 4 5 9 10 11 rings
6 3 4 6 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00001D7D00000001

> <PUBCHEM_MMFF94_ENERGY>
46.3122

> <PUBCHEM_FEATURE_SELFOVERLAP>
22.188

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15392567768390273234
12725867 57 17259608254174921743
13024252 1 16809528001304408370
13839132 238 18115042847538563596
14817 1 11052968623954260731
15775835 57 18334009484388150436
16945 1 17983275303876132070
19837323 101 18267024032041347350
20653085 51 18342184392253463252
21524375 3 18408600361790448140
21922407 69 18116689920500164411
369184 2 17463961720345515570
430814 3 18335125492990279685
5084963 1 18131069337578278166

> <PUBCHEM_SHAPE_MULTIPOLES>
225.91
2.99
2.06
1.31
0.02
0.44
-0.17
2.39
0.38
0
0.08
0
-0.46
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.193

> <PUBCHEM_SHAPE_VOLUME>
125.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016023: Dinitrosopentamethylenetetramine

Structure for CHEM016023: Dinitrosopentamethylenetetramine