Cannabis Compound Database: Showing structure for CDB005632 (1-azacarbazole)

67486
  -OEChem-10051917123D

21 23  0     0  0  0  0  0  0999 V2000
   -0.0451    1.6117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228    1.2481    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -0.5159   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.8481   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -1.4893    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    1.2412   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   -1.5146   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528   -1.1100    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -1.1127   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    0.2451    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    2.6220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -2.5427    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266    2.2886   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -2.5685   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -1.8750    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    0.5084   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -1.8477   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655    0.5777    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  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 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67486

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.03
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 0.27
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
5 -0.15
6 0.11
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 acceptor
5 1 3 4 5 6 rings
6 2 4 6 9 12 13 rings
6 3 5 7 8 10 11 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>
2

> <PUBCHEM_CONFORMER_ID>
0001079E00000001

> <PUBCHEM_MMFF94_ENERGY>
28.0573

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.647

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410569591416179812
10967382 1 18410575131944759366
11132069 177 18411411821828572064
11471102 20 18410288112170434085
11769659 78 18410568491920168418
12032990 46 18410581686043877474
13296908 3 18410295813020714186
13380535 76 18410572889940520142
14144814 61 18411138030353246563
14325111 11 18410855468744645536
14790565 3 15522944572426658851
15219456 202 18411698789852189280
15442244 35 18195246620326920842
15536298 74 18343302574431057454
16945 1 18339359768098138628
17844478 74 17967821539488884213
18186145 218 17822007596983763462
193761 8 17329709817005820129
200 152 18060126670428029727
20201158 50 18410292501611484978
20645477 70 18412258407280735119
20871998 184 18202004360741736287
21267235 1 18410583885067340902
21501502 16 18410856563945312868
21501925 9 18337941359754845010
2334 1 18410574019521758498
23402655 69 18341320112127567005
23463225 33 18409166601931222870
23552423 10 18260831522403091278
23559900 14 18341609258089889146
2748010 2 18410573989467556606
3312278 4 18411422825323800802
369184 2 18411136930978729723
5104073 3 18410573989451713674
528886 8 18411132550143814418
53812653 166 18272082850960769920
57096353 35 18338517576572009278
69090 78 18342170064506470287
7364860 26 18269837678313543416
8809292 202 18260835924702813658

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
5.49
1.69
0.6
0.14
0.04
0
0.5
0
-0.04
0
-0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
586.905

> <PUBCHEM_SHAPE_VOLUME>
133.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005632 (1-azacarbazole)

Structure for CDB005632 (1-azacarbazole)