Cannabis Compound Database: Showing structure for CDB005810 (1-Propyl-1H-indole)

261162
  -OEChem-12282221513D

25 26  0     0  0  0  0  0  0999 V2000
   -0.8224   -0.5849   -0.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    0.0082   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    0.1016   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -0.8401    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    0.4067    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -1.9245   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -2.1138    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.4701   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -0.3964    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233    1.0168    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.8867   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    0.9695    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    0.8695   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -0.7280   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    1.1275    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293   -0.4697    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   -2.6323   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -3.0671    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    2.1931   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -1.1004    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    1.9172   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    1.2955    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441    0.3064   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957    2.9432   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    1.3175    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
261162

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.05
11 -0.15
12 -0.15
17 0.15
18 0.15
19 0.15
2 0.26
20 0.15
24 0.15
25 0.15
3 -0.15
6 -0.3
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 10 hydrophobe
5 1 3 4 6 7 rings
6 3 4 8 9 11 12 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>
0003FC2A00000002

> <PUBCHEM_MMFF94_ENERGY>
15.0378

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335984185912480305
10465860 228 18198914617082242201
10980938 120 18410292467525806349
11471102 20 18337667521166696069
11471102 22 18188784859310139585
12346645 6 18341612560254965247
12491281 212 18265053711599573432
13380535 21 18190187956485393558
13380535 76 18410571820746806063
14251717 144 18411131412362453445
14325111 11 18411136978313105725
15775835 57 18272934938102112113
15906896 17 18057039335850355695
161256 15 18123755253307761926
16945 1 18335972100027555198
17844478 74 17603864477285285989
18186145 218 18341894090929178789
20871998 22 17837210376910700726
21040471 1 18193271017186006054
21501502 16 18192145121495191310
21524375 3 18341893034604483679
2748010 2 18265051517061332214
528886 8 18411131463569732104
53812653 166 18411416224164847128
63268167 104 18413388717817952913

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.2
2.07
0.72
4.8
0.5
0
-2.59
0.89
-0.71
-0.03
0.15
-0.02
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.956

> <PUBCHEM_SHAPE_VOLUME>
137

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005810 (1-Propyl-1H-indole)

Structure for CDB005810 (1-Propyl-1H-indole)