ContaminantDB: Showing structure for CHEM011311: 1,3-Cyclohexanedimethanamine

53395031
  -OEChem-10091910113D

30 30  0     1  0  0  0  0  0999 V2000
    3.3557   -0.5582    0.6886 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4769   -0.2923    0.7355 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3303   -0.3681   -0.6612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1300   -0.2965    0.0627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0954   -0.8853   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    1.1662   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    1.2364    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.7586    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -0.9749    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.7860   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -0.6911   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857   -0.6446    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842   -0.6285   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093   -1.9808   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    1.5318   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    1.5633   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    1.6174   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    1.6602    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    2.8511    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080    1.5285    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -2.0684    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -0.6563    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -1.8786   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851   -0.4184   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -0.7267   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    0.4360    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -1.0868    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -0.7299    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -0.5102    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    0.7233    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
53395031

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
18
22
10
14
23
6
3
21
20
4
17
9
19
5
12
11
2
13
7
15
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.85
10 0.5
2 -0.85
25 0.45
26 0.45
27 0.45
28 0.45
29 0.45
30 0.45
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 cation
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
032EBE5700000001

> <PUBCHEM_MMFF94_ENERGY>
13.7997

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408045108813761425
10219947 1 18201717353440777806
10857977 72 18271517624357988482
12932764 1 18188778361214628671
15310529 11 17749393697412167053
16945 1 18413671309422753135
18185500 45 18340764952664344246
20653091 64 18259991495561765856
20871998 184 18200024024119275036
20871998 22 18341623559439636374
21040471 1 17695634334845138245
23552333 60 18339655523846552304
23552423 10 18048320234564363077
2748010 2 17911528596919496959
29004967 10 18409449189072393563
528862 383 18189611825193100564

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
4.18
1.53
0.91
1.11
0.65
0.05
-1.44
-1.3
-0.23
-0.01
-0.15
-0.1
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
374.595

> <PUBCHEM_SHAPE_VOLUME>
116.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011311: 1,3-Cyclohexanedimethanamine

Structure for CHEM011311: 1,3-Cyclohexanedimethanamine