Cannabis Compound Database: Showing structure for CDB005735 (6-Aminomethylquinoline)

1514384
  -OEChem-12282221463D

22 23  0     0  0  0  0  0  0999 V2000
    2.1889    1.1589    0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -0.6182    0.8534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    0.0164   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -0.5867   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.7719    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -0.9549   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    1.3565   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245   -0.3780   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    1.7222   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -1.5437   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -1.1481    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    0.2038    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -2.0056   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    2.1311   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759    0.3991   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   -1.2818   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    2.7786    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -2.6032   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982   -1.8746    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606    0.5721    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    0.2206    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888   -1.3512    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  2  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1514384

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.62
10 -0.15
11 -0.15
12 0.16
13 0.15
14 0.15
17 0.15
18 0.15
19 0.15
2 -0.99
20 0.15
21 0.36
22 0.36
3 -0.14
5 0.31
6 -0.15
7 -0.15
8 0.41
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
6 1 4 5 10 11 12 rings
6 3 4 5 6 7 9 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>
00171B9000000001

> <PUBCHEM_MMFF94_ENERGY>
31.6722

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342738533197402839
11132069 177 18271232902401969146
11471102 20 18411130346915210437
11471102 22 18337402607525850243
11543360 7 15647347350134343087
12032990 46 18409733941114588247
12932764 1 17560788935950249668
14252887 29 18271818920820182435
14325111 11 18411133610832061284
15501101 241 18410854395082059845
16945 1 18340479049528904540
17844478 74 18187085048709186253
193761 8 17763461712418847671
20201158 50 18334573542606508483
20645477 70 18340195307210765415
20871998 22 18270972223599046062
21501502 16 18338798884208693960
21501925 9 18336813213659253858
23463225 33 18410573972329911356
23552423 10 18261956232846586078
23559900 14 17191223025581911774
25610 137 18408045121334874205
2748010 2 18268139860292202556
5084963 1 18272365335122679256
528886 8 18340760541864897386
53812653 166 18129092506266770600
8809292 202 18186806906411293939

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
5.23
1.63
0.69
1.97
0.3
-0.03
-1.35
-0.7
-0.36
0.01
0.25
-0.05
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.669

> <PUBCHEM_SHAPE_VOLUME>
127.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005735 (6-Aminomethylquinoline)

Structure for CDB005735 (6-Aminomethylquinoline)