Cannabis Compound Database: Showing structure for CDB005554 (ethylindazole)

12297611
  -OEChem-12282221173D

21 22  0     0  0  0  0  0  0999 V2000
    1.2006   -1.5182   -0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -2.0117    0.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -0.1619   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.2498   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    0.5458   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -0.9320    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796    1.5647   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    0.9644    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -0.8310    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    1.6353   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    0.4948    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -0.0899   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    1.4387   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -2.1749   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    2.4382   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    1.6379    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    1.4836    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496    0.0917    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -1.6801    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    2.6157   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835    0.6618    0.2837 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 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12297611

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.3
10 -0.15
11 -0.15
14 0.27
15 0.15
19 0.15
2 -0.71
20 0.15
21 0.15
3 -0.33
5 0.18
6 0.29
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00BBA58B00000002

> <PUBCHEM_MMFF94_ENERGY>
23.0278

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336266841994738961
12423570 1 17700710719774450455
12524768 44 18193846946419897623
13024252 1 13623796246180574261
13380535 76 18409163281831942675
14325111 11 18410857650878169284
15310529 11 14836137545285411174
16945 1 18336553814518876535
17846911 113 18412255159926594153
193761 8 17977104556984585029
20645464 45 18131069372359886280
20871998 184 18127417975484729478
21040471 1 18409174298391317590
23402539 116 18198610223875379047
23402655 69 18267288869333216333
23552423 10 18116723919324090567
2748010 2 18336837372681423847
369184 2 18412823598906007992
5084963 1 18271257053192861708
528886 8 18410291423827622033
53812653 166 18343300374959773113
6333449 129 18342173405447616572
7364860 26 18126565613671344622

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.05
1.84
0.71
1.71
0.28
-0.04
-1.28
-0.65
-0.36
0
0.24
-0.09
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.709

> <PUBCHEM_SHAPE_VOLUME>
121.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005554 (ethylindazole)

Structure for CDB005554 (ethylindazole)