Cannabis Compound Database: Showing structure for CDB005753 (1-Azido naphthalene)

123242
  -OEChem-12282221483D

20 21  0     0  0  0  0  0  0999 V2000
   -2.0870   -0.4226   -0.8169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -0.8706    0.1630 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3013   -1.2855    1.0519 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.2785   -0.1684   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    0.6842    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982    0.3779   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    2.0581    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -1.5424   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.1378    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    1.7453   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761    2.5838    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -2.0681   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -1.2296    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    2.7322    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -2.2312   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    0.7744    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    2.1681   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    3.6483    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -3.1323   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -1.6395    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
123242

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.5
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.69
20 0.15
3 -0.37
6 0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 4 5 6 7 10 11 rings
6 4 5 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001E16A00000001

> <PUBCHEM_MMFF94_ENERGY>
36.5901

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18267578203223982020
11471102 22 18337117889854099371
13380535 21 17910685271701374494
13380535 76 17621304746004285444
15501101 241 18189620612790912999
16945 1 18341038731149337684
193761 8 18340200778751251636
20645476 183 17037851056909511630
20645477 70 18119236505874460047
20871998 184 17985821540946113606
20871998 22 18341623580946127807
21061003 4 18341892999944019521
22802520 49 17626955175215182790
2334 1 18340480080558386916
23552423 10 18191304875678871828
23559900 14 17120291335772252006
2748010 2 18269823242917548452
3071541 236 17686041808767608456
81228 2 18050842226138354449
8809292 202 17977947882456141994

> <PUBCHEM_SHAPE_MULTIPOLES>
252.59
3.95
2.59
0.77
0.72
1
-0.04
-2.36
-0.76
0.27
-0.18
0.27
-0.14
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.753

> <PUBCHEM_SHAPE_VOLUME>
135

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005753 (1-Azido naphthalene)

Structure for CDB005753 (1-Azido naphthalene)