ContaminantDB: Showing structure for CHEM023373: 5,6,7,8-Tetrahydro-4-methylquinoline

185667
  -OEChem-09042102203D

24 25  0     0  0  0  0  0  0999 V2000
   -0.6466   -1.8767    0.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    1.0352    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212   -0.2868   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    1.5363   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254   -1.3577    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    0.4638    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926   -0.8972    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    0.8122   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585   -0.1758   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230    2.2403   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -1.4935    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    1.7867    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731    0.8986    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -0.6118   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -0.1512   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    1.9288   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    2.3662    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -1.6525    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -2.2481   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    0.0609   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814    2.7356    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    2.7771   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    2.3287   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -2.3043    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
185667

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.14
11 0.16
20 0.15
24 0.15
4 0.14
5 0.14
6 -0.14
7 0.17
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 6 7 8 9 11 rings
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0002D54300000001

> <PUBCHEM_MMFF94_ENERGY>
22.0342

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.248

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410293601159802661
12423570 1 17112955384846239331
12524768 44 18267867374560657879
12897270 3 18338796818197393494
13380535 76 18194114123513776805
15775835 57 18263090920072094812
16945 1 18410011069578893194
17844478 74 18189069705825608547
193761 8 18266458707124199979
19973954 147 18410857676510745052
21040471 1 18337953381220574244
21501502 16 18411135801265167816
23552423 10 18189336929932025758
23559900 14 18127418857129444630
241688 4 18194401323444484003
2748010 2 18266460910210087044
369184 2 18272932755899711250
5084963 1 18201721764398382736
528886 8 18194396684800851736
53812653 166 18268989787043870064
66348 1 18338233769433350516

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
3.61
2.19
0.63
0.91
0.27
0
0.23
-0.07
-0.71
0.03
0.06
0.02
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.65

> <PUBCHEM_SHAPE_VOLUME>
123.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023373: 5,6,7,8-Tetrahydro-4-methylquinoline

Structure for CHEM023373: 5,6,7,8-Tetrahydro-4-methylquinoline