ContaminantDB: Showing structure for CHEM010578: Morpholine, 4-acetyl-

15543
  -OEChem-10091910063D

20 20  0     0  0  0  0  0  0999 V2000
    2.4718    0.0351    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -1.1704   -0.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -0.0098    0.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    1.2391    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -1.2206    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    1.1975   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -1.1596   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -0.1052   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    1.1939   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    1.3154    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720    2.1140    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -2.1179    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -1.2582    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    1.1958   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    2.0769   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -2.0128   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -1.1903   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405    1.7713    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.9837   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    1.7707   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  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 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15543

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
2 -0.57
3 -0.66
4 0.3
5 0.3
6 0.28
7 0.28
8 0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 1 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>
00003CB700000001

> <PUBCHEM_MMFF94_ENERGY>
15.9159

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338231690869645991
14128692 85 18343023293734404654
14325111 11 18409448119831375588
14390081 3 18410852166073108953
18185500 45 18266459802161382578
19973954 147 18408888455464658269
21040471 1 18265334087180726760
23402655 69 18268697339095910813
23552423 10 18334579039995614855
29004967 10 17988925574019641386
5084963 1 18339926029497706033

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.48
1.58
0.67
0.93
0.03
-0.01
0.16
0.45
-0.07
0.01
-0.05
0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
326.657

> <PUBCHEM_SHAPE_VOLUME>
102

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010578: Morpholine, 4-acetyl-

Structure for CHEM010578: Morpholine, 4-acetyl-