ContaminantDB: Showing structure for CHEM010544: 1-Ethyl-1,2,3,4-tetrahydroquinoline

117428
  -OEChem-10091910063D

27 28  0     1  0  0  0  0  0999 V2000
   -1.3339    0.1134   -0.2852 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9538   -1.1530    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -2.3289   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -2.2322    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    0.2614   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -0.8570    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.2657   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    1.5067   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645   -0.7086    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    1.9503    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    1.6445   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    0.5377    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -1.2487   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -1.1744    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -2.3230   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -3.2749   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -2.9925   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -2.4358    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    1.9739   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531    0.9324   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    2.4147   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -1.5713    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    1.2607    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010    2.3321    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840    2.7951    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    2.6216   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    0.6442    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
117428

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.84
11 -0.15
12 -0.15
2 0.37
21 0.15
22 0.15
26 0.15
27 0.15
4 0.14
5 0.1
6 -0.14
7 0.37
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
6 1 2 3 4 5 6 rings
6 5 6 8 9 11 12 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>
0001CAB400000001

> <PUBCHEM_MMFF94_ENERGY>
32.6905

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.247

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265895744190658615
100427 49 17187844758080687535
10967382 1 18121778331205744164
13380535 76 18409724024335678199
15775835 57 18334019380050686212
16945 1 18193838373596674342
193761 8 18410009918580892615
19973954 147 18337953523023008396
20510252 161 18198061584663135312
21040471 1 18409727382994725004
21501502 16 18336545023058425148
2334 1 18409165536721252734
23419403 2 14590566111436585987
23552423 10 17827071020128920766
23559900 14 18342465795244566822
241688 4 16537639159469763059
2748010 2 18409449150528568294
353137 74 18118390980720166887
5084963 1 18200314454039643602
528862 383 18046907082875865665
528886 8 18337946788466887032
63268167 104 18051124800853416257
66348 1 18409162182161896966
81228 2 18121218937548521667

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
3.71
2.63
0.73
0.46
0.73
-0.04
-1.63
-0.33
-0.95
-0.1
-0.18
-0.11
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
505.198

> <PUBCHEM_SHAPE_VOLUME>
136.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010544: 1-Ethyl-1,2,3,4-tetrahydroquinoline

Structure for CHEM010544: 1-Ethyl-1,2,3,4-tetrahydroquinoline