Cannabis Compound Database: Showing structure for CDB005745 (4,9-Dimethylnaphtho (2,3-b) thiophene)

611415
  -OEChem-12282221473D

27 29  0     0  0  0  0  0  0999 V2000
   -3.0208   -1.3562    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025    0.7013    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    1.3936   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    0.7000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.6951    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    1.1935   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    1.3906    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -1.3911   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    2.8975   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -2.9103   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    0.1883    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368    0.6973    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    2.2368   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    2.4759    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -2.4763   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    3.3281   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    3.2817    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    3.2816   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -3.2935    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -3.3522   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -3.2933   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174    0.2917    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    1.2427    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -1.2356   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
611415

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 -0.15
11 0.14
12 0.14
13 -0.11
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
25 0.15
26 0.15
27 0.15
3 -0.14
6 -0.14
7 0.04
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
5 1 5 7 8 13 rings
6 2 3 4 5 6 7 rings
6 2 4 9 10 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0009545700000001

> <PUBCHEM_MMFF94_ENERGY>
48.6395

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.307

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15672667600769731797
10608611 8 18410852174483805904
108231 29 18343302608258358017
10967382 1 18410573955107947975
11132069 177 18341887485253471306
11471102 20 18410288078137853757
11680986 33 17979070818719265705
11806522 49 18339919441556080679
12032990 46 18410580590874650795
12382932 28 18411417340824721680
13140716 1 18410575046150856971
13221675 6 18410855455933570710
13380535 76 18412261757244358446
13897977 150 18410853231214279989
14144814 61 18410855481613580410
14325111 11 18410855468733966113
14614273 12 18116428129321635421
14993402 34 18410574015268976415
15196674 1 18410856576835541478
15309172 13 18411708681383619715
15442244 35 18122062009812161002
15536298 74 18343582945400719462
15775835 57 18410578383197968751
16945 1 18122344575457097255
18186145 218 18341899562643498308
193761 8 17762338423825714661
19591789 44 18410577296629966699
200 152 18131060568088301943
20510252 161 18272087154481298200
20511035 2 17841430646050566516
20588541 1 18413110593126593098
20645476 183 17896339067183543366
21267235 1 18410583889367524495
21501502 16 18050287269102869990
21634736 98 17840289344707791471
2334 1 18410855498914794727
23402539 116 18343291583219610542
23402655 69 18269260293549865325
23419403 2 15970105810297384971
23463225 33 18408603651761484708
23559900 14 18270969050800044572
2748010 2 18410856568340533047
335352 9 18050285856090232943
43471831 8 18263642870577705298
5104073 3 18410855468755046634
528886 8 18411414003476818603
537710 114 18409174328382514989
53812653 166 18342453780960276384
54173680 148 18120938574874025154
589210 1 17762056948864834825
63268167 104 18413110567293577017
69090 78 18341608252286930623
7364860 26 18125159325161465559
8809292 202 18261398831701118307
9709674 26 18340773740357862102

> <PUBCHEM_SHAPE_MULTIPOLES>
312.54
5.4
2.68
0.62
0.03
0.02
0
0.1
0
0.19
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.891

> <PUBCHEM_SHAPE_VOLUME>
170.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005745 (4,9-Dimethylnaphtho (2,3-b) thiophene)

Structure for CDB005745 (4,9-Dimethylnaphtho (2,3-b) thiophene)