ContaminantDB: Showing structure for CHEM064915: 1-Acetylpiperazine

83795
  -OEChem-09222620443D

21 21  0     0  0  0  0  0  0999 V2000
    2.3387   -1.1569   -0.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427   -0.0166    0.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    0.0273   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -1.2410    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010    1.2235    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -1.1775   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277    1.2301   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.0977   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    1.2088   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169   -1.3489    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359   -2.1160    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    2.1062    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    1.2792    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -1.1965   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -2.0605   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    2.1129   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445    1.3040   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768    0.0527   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    1.0094   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    1.8062    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    1.7598   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  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
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83795

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
18 0.36
2 -0.66
3 -0.9
4 0.3
5 0.3
6 0.27
7 0.27
8 0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 cation
1 3 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>
0001475300000001

> <PUBCHEM_MMFF94_ENERGY>
10.0385

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18339645662817775612
14325111 11 18409449163487329509
14390081 3 18339360876410846992
16714656 1 18411419509914977269
19973954 147 18410014329643895108
20653085 51 18187655643430282605
21040471 1 18338510837773667545
23552423 10 18334857207990166242
29004967 10 15913324684744716738
369184 2 18410854360664019857
5084963 1 18340204081364363304

> <PUBCHEM_SHAPE_MULTIPOLES>
169.38
3.52
1.6
0.67
0.89
0.03
0.01
0.16
-0.47
-0.07
-0.01
-0.05
0.02
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
326.564

> <PUBCHEM_SHAPE_VOLUME>
102.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064915: 1-Acetylpiperazine

Structure for CHEM064915: 1-Acetylpiperazine