Cannabis Compound Database: Showing structure for CDB006035 (3-Aminoquinoline)

11375
  -OEChem-12282222223D

19 20  0     0  0  0  0  0  0999 V2000
   -0.6189   -1.6255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    0.7093    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    0.6279   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -0.7705   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    1.1189   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441    1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    0.2404   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -1.2577    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374    0.9766    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699   -1.1108   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -0.3996    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    2.1924   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -2.3320    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.6467    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621   -1.8537    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -0.8099    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    1.7032   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    0.0542   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  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  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11375

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.62
10 0.16
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 0.1
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 5 7 10 rings
6 3 4 6 8 9 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>
1

> <PUBCHEM_CONFORMER_ID>
00002C6F00000001

> <PUBCHEM_MMFF94_ENERGY>
41.4523

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18338511950497316341
12524768 44 18412268302584431686
12897270 3 18411138056233852548
12932764 1 17240473710919737190
13380535 76 18411415124453044982
14325111 11 18411136961012021157
15775835 57 18408609179468979164
16945 1 18410573963813764710
17844478 74 17968105213525832177
193761 8 17762055845031924389
19973954 147 18337956808483072712
20201158 50 18412825755021892558
21040471 1 18338799025905535552
21501502 16 18338232785891185990
23235685 24 18411694383215925481
23402655 69 18341600491956247445
23463225 33 18335135358941595826
23552423 10 18261393420237224622
23559900 14 18342749529326504916
241688 4 17331970421571307058
2748010 2 18266742561296287550
369184 2 18411135861373623987
5084963 1 18201717310501492008
528886 8 18411132541395533320
53812653 166 18342733052924758344
63268167 104 18411703166423955112

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.27
1.63
0.6
1.02
0.14
0
-0.6
0
-0.17
0
-0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.794

> <PUBCHEM_SHAPE_VOLUME>
116.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006035 (3-Aminoquinoline)

Structure for CDB006035 (3-Aminoquinoline)