ContaminantDB: Showing structure for CHEM045369: 3-chloropropyldimethylammonium

66960
  -OEChem-10101916213D

19 18  0     0  0  0  0  0  0999 V2000
   -3.5604   -0.3410   -0.1627 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -0.0526   -0.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086    0.6321    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -0.1431   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013    0.5638    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -1.3888    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.7297   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    0.7630    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    1.6337   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -0.2554   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -1.1481    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    1.5692   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    0.6439    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -2.0786   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -1.3783    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -1.8372    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875    0.2463   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584    0.8599    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    1.7213   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 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
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66960

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.29
2 -0.81
3 0.27
5 0.29
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 cation

> <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>
0001059000000001

> <PUBCHEM_MMFF94_ENERGY>
8.6443

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17167859785779017765
12932764 1 17560790035709816721
14325111 11 18411138017858650189
14390081 3 18272088309505610736
20651381 32 18334848377816681885
23552333 60 18342457002422995402
23552423 10 18263648355287488539
29004967 10 18040442078905717400
3248919 1 17240493493781858097
5460574 1 8358260336839025933

> <PUBCHEM_SHAPE_MULTIPOLES>
140.95
5.25
1.1
0.66
2.92
0.29
0.01
0.06
-0.2
-0.57
0.09
0.04
0
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
236.998

> <PUBCHEM_SHAPE_VOLUME>
97

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045369: 3-chloropropyldimethylammonium

Structure for CHEM045369: 3-chloropropyldimethylammonium