ContaminantDB: Showing structure for CHEM008949: 4-Isopropylmorpholine

73998
  -OEChem-10091909433D

24 24  0     0  0  0  0  0  0999 V2000
   -2.4896   -0.0050   -0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    0.0036    0.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    0.0033   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    1.2029   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -1.2050   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203    1.1749    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -1.1763    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -1.2569    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.2585    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.0141   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    1.2547   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    2.1238    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692   -2.1178    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -1.2723   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529    1.2217    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752    2.0367   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -2.0453   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485   -1.2096    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096   -1.1687   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -1.4282    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047   -2.1510   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    2.1604   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007    1.1777   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    1.4128    1.2484 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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  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 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
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73998

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
2 -0.81
3 0.27
4 0.27
5 0.27
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
3 3 8 9 hydrophobe
6 1 2 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>
0001210E00000001

> <PUBCHEM_MMFF94_ENERGY>
12.3103

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18265046027765963473
12897270 3 18339082695673896588
14325111 11 18411419492508495117
14390081 3 18271243919114487176
16714656 1 18410577288171192909
18185500 45 18122344837365816846
19973954 147 18411703179477778768
21040471 1 18410296869571918172
23552423 10 18260270763036075662
2748010 2 18410013238532103119
29004967 10 18189057658220764538
369184 2 18411134740492628777
5084963 1 18270957938553305928

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.67
1.64
0.65
0.62
0
0
0.01
-0.21
0.13
-0.06
0.01
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.813

> <PUBCHEM_SHAPE_VOLUME>
108.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008949: 4-Isopropylmorpholine

Structure for CHEM008949: 4-Isopropylmorpholine