Cannabis Compound Database: Showing structure for CDB006034 (7-Aminoquinoline)

11377
  -OEChem-12282222223D

19 20  0     0  0  0  0  0  0999 V2000
    1.2980    1.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    0.7534    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    0.6236   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431    1.0997   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    0.2322   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -1.1424   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -1.2530    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -0.3653    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    0.9835    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    2.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909   -2.7236    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -1.8307    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -2.3217    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   -0.7191    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    1.7244    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    0.1267   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963    1.7540   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11377

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.62
10 -0.15
11 0.16
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.4
2 -0.9
4 0.31
5 -0.15
6 -0.15
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
6 1 3 4 9 10 11 rings
6 3 4 5 6 7 8 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>
2

> <PUBCHEM_CONFORMER_ID>
00002C7100000001

> <PUBCHEM_MMFF94_ENERGY>
41.7724

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18412268298268410846
12897270 3 18411138051933526060
12932764 1 17385433319662471214
13380535 76 18411415120158129671
14325111 11 18410856581257219749
15775835 57 18335708247101206460
16945 1 18410575063267454662
17844478 74 17968106313053225769
193761 8 17762337315819149797
19973954 147 18337956812762189762
20201158 50 18413107230003929950
21040471 1 18338797926388587558
21501502 16 18338232781590969934
23235685 24 18412257324632094761
23402655 69 18341600479097732317
23463225 33 18335417916207996970
23552423 10 18189335826183517902
23559900 14 18342466946232238668
241688 4 17332251892195086602
2748010 2 18338799047211573598
369184 2 18410291436454125971
5084963 1 18201717310475046810
528886 8 18411414012045667146
53812653 166 18342733044303097280
63268167 104 18411704261630014128

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.23
1.65
0.6
0.7
0.18
0
-0.68
0
-0.06
0
-0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.701

> <PUBCHEM_SHAPE_VOLUME>
116.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006034 (7-Aminoquinoline)

Structure for CDB006034 (7-Aminoquinoline)