ContaminantDB: Showing structure for CHEM045370: cyclohexyl(ethyl)amine

21609
  -OEChem-10101916213D

26 26  0     0  0  0  0  0  0999 V2000
   -1.4738   -0.6062    0.1721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -0.2858   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    1.0920    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.3721    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276    1.4288   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885   -1.0323   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054    0.3438    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    0.3872   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    0.0447    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -0.2666   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054    1.1293    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    1.8971   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -2.3401   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -1.4895    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    2.3884    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    1.5481   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -1.0578   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -1.7938    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    0.5832   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    0.3248    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -1.5294   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308    1.3781    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140    0.4623   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598   -0.9216   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -0.0016    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452    0.8055   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21609

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
3
4
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
2 0.27
21 0.36
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 2 3 4 5 6 7 rings

> <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>
0000546900000001

> <PUBCHEM_MMFF94_ENERGY>
-3.0253

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18202283576306887311
11062470 55 15410894067608984849
12932764 1 17749382651051810407
14325111 11 18410574019917410389
14390081 3 18412823607722802369
20201158 50 18335139769588250179
20645477 70 18339918217596130407
20871998 22 17983579607015757126
21040471 1 18194681707800207468
23235685 24 18410005580985371696
23402655 69 18341322328304298437
23552333 60 18342738486005360992
23552423 10 18335422365435237606
29004967 10 18335422357045685186

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
5.02
1.38
0.66
4.59
0.05
0.01
0.17
-0.16
-0.84
0
-0.02
0.01
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
339.249

> <PUBCHEM_SHAPE_VOLUME>
111.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045370: cyclohexyl(ethyl)amine

Structure for CHEM045370: cyclohexyl(ethyl)amine