Cannabis Compound Database: Showing structure for CDB005657 (N-Propylnornicotined)

124474
  -OEChem-12282221343D

32 33  0     1  0  0  0  0  0999 V2000
    1.2987    0.3067   -0.1011 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0581   -1.1296    0.8550 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    0.8095    0.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2205    2.3377    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    1.3894   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    2.6052   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849   -0.9279    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139    0.1848    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -1.4099   -0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    0.3250   -1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -0.5436    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -2.7098   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -0.2635   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -0.9740   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    0.5926    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    2.8065    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025    2.7763    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    1.2901   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    1.4862    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467    2.6670   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    3.5401   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -0.7915    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -1.7066    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -1.5627   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054   -0.6787   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    0.8871   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798   -0.6881    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482   -2.5822    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -3.5030    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -3.0402   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491   -0.1690   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160   -1.4520   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124474

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
24
9
13
29
8
18
15
22
12
10
23
28
19
14
30
16
5
20
27
25
31
6
17
32
7
21
4
26
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.81
10 -0.15
11 0.16
13 -0.15
14 0.16
2 -0.62
26 0.15
27 0.15
3 0.41
31 0.15
32 0.15
5 0.27
7 0.27
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 12 hydrophobe
1 2 acceptor
5 1 3 4 5 6 rings
6 2 8 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001E63A00000001

> <PUBCHEM_MMFF94_ENERGY>
25.1147

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18050286161312875284
107287 299 18044376273233414013
11137873 295 18336547123097343095
12363563 72 18338235951620160934
12553582 1 18267597822767128010
12932764 1 17488467549738117985
15219456 202 18042117825042320201
15279307 12 17770783716841225391
16945 1 18268149953360067281
17834072 14 18263628607470785026
18186145 218 17822557357725420413
20201158 50 18261387913920339721
20361792 2 18271805687893782518
20645477 70 18336816606836690839
20671657 53 18337110073098126750
20711985 344 17977372837937898128
20871998 184 17767131899691827360
20871998 22 18412260606335151768
21296965 67 18340483366071289698
22112679 90 17702966775953545104
22802520 49 18114173151290283765
23114952 82 18040436628666228244
232386 152 16559029423780366399
23526113 38 18188474831100674913
23557571 272 17096649996989773219
23728640 28 17039787271195712946
2748010 2 18338784629270377804
4175511 335 18263369264175993716
458136 41 17903096751304535568
6049 1 17894915161202794029
6338986 31 18340480050530688470
7364860 26 18340766065229821784
77492 1 17417258757022447009
81228 2 17978786810028524040

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
5.65
2.64
1.09
0.15
0.72
0.05
-4.73
0.86
-2.84
-0.01
0.75
-0.08
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
572.037

> <PUBCHEM_SHAPE_VOLUME>
160.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005657 (N-Propylnornicotined)

Structure for CDB005657 (N-Propylnornicotined)