ContaminantDB: Showing structure for CHEM064128: 5,6,7,8-Tetrahydroquinoline

66335
  -OEChem-09222604183D

21 22  0     0  0  0  0  0  0999 V2000
   -1.2134   -1.3945   -0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    0.6697   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -0.6965    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    1.4949    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -1.4802   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    0.7185    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -0.6792   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    1.3917    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    0.6774    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -0.7018   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    0.5391   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    1.2076   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   -0.5683    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -1.2611    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    2.3760   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    1.8514    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -2.3829    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -1.8045   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    2.4772    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060    1.1857    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -1.3079   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66335

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.16
19 0.15
20 0.15
21 0.15
4 0.14
5 0.14
6 -0.14
7 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 6 7 8 9 10 rings
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001031F00000001

> <PUBCHEM_MMFF94_ENERGY>
17.8273

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.248

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18340209570353783543
12897270 3 18410575123344255924
14325111 11 18410293613981627885
15775835 57 18409457989544987012
16945 1 18411700980290804481
18185500 45 18410291385030530466
19973954 147 18410859832410163364
21040471 1 18411699855114965416
23402655 69 18268695135893752069
23552423 10 18261394493831271124
241688 4 17403463966159899738
2748010 2 17906733952943624589
29004967 10 18335706030882140626
369184 2 17095240306665160361
5084963 1 18272088288030429984
528886 8 18411133645170499352
66348 1 18266460008319708736

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.63
1.7
0.63
0.02
0
0
-0.01
-0.02
-0.1
0.01
-0.07
0.01
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
424.391

> <PUBCHEM_SHAPE_VOLUME>
111.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064128: 5,6,7,8-Tetrahydroquinoline

Structure for CHEM064128: 5,6,7,8-Tetrahydroquinoline