Cannabis Compound Database: Showing structure for CDB006036 (2-Aminoquinoline)

11379
  -OEChem-09042105593D

19 20  0     0  0  0  0  0  0999 V2000
   -1.0528   -1.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -0.7554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -0.6133   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445    1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118    2.7207    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    2.3301    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -2.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    1.8023    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    0.7548    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366   -1.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -1.7630   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -0.1984   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11379

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.62
10 -0.15
11 -0.15
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 -0.15
8 -0.15
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
3 1 2 9 cation
6 1 3 4 5 8 9 rings
6 3 4 6 7 10 11 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>
00002C7300000001

> <PUBCHEM_MMFF94_ENERGY>
38.0837

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411127035242243680
11206711 2 18335985268107173764
11471102 20 18410288121145477533
12032990 46 18410300215399141827
12897270 3 18409729551663078684
14128692 85 18412268298415895980
14325111 11 18410856542486579968
16945 1 18410575114854521988
17844478 74 18113627785048724241
193761 8 17761773966359890951
19973954 147 18339362950779713748
20201158 50 18408321094495453923
21040471 1 18410573981252187680
21501502 16 18338238158911130000
23402655 69 18267848507703432581
23463225 33 18335700512149845458
23552423 10 18261115132073461070
23559900 14 17406273227782690006
241688 4 18263363590365959312
2748010 2 18338796689295640180
369184 2 18411135801233584305
5084963 1 18343302548191833424
528886 8 18339356478300863626

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.22
1.67
0.6
0.87
0.17
0
-0.71
0
-0.08
0
-0.03
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.235

> <PUBCHEM_SHAPE_VOLUME>
115.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006036 (2-Aminoquinoline)

Structure for CDB006036 (2-Aminoquinoline)