ContaminantDB: Showing structure for CHEM045073: Propanenitrile, 2-[bis(cyanomethyl)amino]-

12040391
  -OEChem-10101916083D

19 18  0     1  0  0  0  0  0999 V2000
    0.2510   -0.0662    0.4640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    1.8148   -1.5772 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -0.4211   -0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -2.7939    0.2426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    0.6722    0.6681 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3129    0.8358    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   -1.1417   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922    1.7180    1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    1.3125   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    0.1323   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -2.0628   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903    0.0130    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054    1.6229    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863    1.3312   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -1.7506   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -0.7717   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    2.5946    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675    2.1037    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    1.2893    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  3  0  0  0  0
  3 10  3  0  0  0  0
  4 11  3  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12040391

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.81
10 0.36
11 0.36
2 -0.56
3 -0.56
4 -0.56
5 0.47
6 0.47
7 0.47
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 acceptor
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00B7B8C700000005

> <PUBCHEM_MMFF94_ENERGY>
21.382

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18335701590091899478
12932764 1 18186813465506427260
13024252 1 15502384434377521992
14648413 74 16600684684103245715
14817 1 12421738924438913089
16945 1 18261938726296149887
19021347 4 18055371144718916690
20711985 344 18190444125187962931
21061003 4 17198536327719078136
23211744 25 18054474016493249077
23211744 41 16736358444507687445
5084963 1 18261122854535715024
59915604 170 17057767868238611728
76951 1 17339230651563299665

> <PUBCHEM_SHAPE_MULTIPOLES>
206.45
3.36
2.58
1.21
4.16
1.66
-0.03
0.25
0.56
-2.26
-0.22
-0.72
-0.88
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.811

> <PUBCHEM_SHAPE_VOLUME>
121.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045073: Propanenitrile, 2-[bis(cyanomethyl)amino]-

Structure for CHEM045073: Propanenitrile, 2-[bis(cyanomethyl)amino]-