ContaminantDB: Showing structure for CHEM009655: 1,4-Piperazinediethanol

67151
  -OEChem-10091909563D

30 30  0     0  0  0  0  0  0999 V2000
    4.9101   -0.7734    0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101   -0.7734   -0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.3946   -0.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.3944    0.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278   -0.8117    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    1.6000    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -0.8111   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    1.6001   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    0.3943    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.3947   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -0.8040   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532   -0.8045    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -0.8974    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -1.7206   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    2.4927   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    1.6762    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -0.8942   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -1.7211    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    2.4924    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    1.6770   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    0.3891    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    1.3082   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850    0.3922   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    1.3065    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -0.8091   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662   -1.7595    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -0.7935    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -1.7658   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051    0.0488   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151   -0.8046   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  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
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  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 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 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67151

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
16
21
26
2
24
28
27
18
29
12
19
9
4
15
30
22
20
5
31
11
6
14
25
7
23
8
13
10
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.27
11 0.28
12 0.28
2 -0.68
29 0.4
3 -0.81
30 0.4
4 -0.81
5 0.27
6 0.27
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001064F00000001

> <PUBCHEM_MMFF94_ENERGY>
17.4615

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272374199956283615
11543360 7 15719402766613159438
12032990 46 18410577283686340967
13690532 89 18409729568811331735
14115302 16 17749117724172712654
14252887 29 17846505803167994646
14325111 11 18410856563950840960
14993402 34 15647055975231465899
17834076 25 8142085359780812454
187816 3 17530967977233929434
20201158 50 18333733528924261755
20645477 70 18337105778325944743
20871998 22 18129673997261530470
21119208 17 15719112465457556482
21293036 1 18113901567585942532
23402539 116 18272926107490829879
23532345 42 18409157831745330136
7364860 26 18268711787191970056
8809292 202 18114467872141366187

> <PUBCHEM_SHAPE_MULTIPOLES>
225.25
7.97
1.42
0.65
0
0.48
0
-3.69
0.01
0
0
0
0
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.484

> <PUBCHEM_SHAPE_VOLUME>
139.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009655: 1,4-Piperazinediethanol

Structure for CHEM009655: 1,4-Piperazinediethanol