ContaminantDB: Showing structure for CHEM009699: Diallylamine

31279
  -OEChem-10091909563D

18 17  0     0  0  0  0  0  0999 V2000
   -0.0017   -0.2487   -0.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    0.5828   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    0.5734    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -0.2467   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -0.2638    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -0.2062    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966   -0.1909   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    1.2302    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    1.2359   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    1.2658   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    1.1804    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -0.8099   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -0.9109   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -0.9633    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   -0.8289    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    0.4419    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554   -0.8219   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    0.4924   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31279

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
4
14
1
15
5
10
12
7
11
13
3
8
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.9
12 0.36
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 0.41
3 0.41
4 -0.29
5 -0.29
6 -0.3
7 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 6 hydrophobe
1 7 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00007A2F00000002

> <PUBCHEM_MMFF94_ENERGY>
3.5632

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410292514480309261
14325111 11 18411420609120669414
14390081 3 11097856323665585311
20651381 32 16732701644874174010
3248919 1 18338812164036368739
5460574 1 13406795536148162396

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
6.35
0.74
0.71
0.01
0.05
0
-0.96
0.01
0
0
0
-0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
244.286

> <PUBCHEM_SHAPE_VOLUME>
91.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009699: Diallylamine

Structure for CHEM009699: Diallylamine