Cannabis Compound Database: Showing structure for CDB005992 (2-Ethylbenzimidazole)

15807
  -OEChem-12282222133D

21 22  0     0  0  0  0  0  0999 V2000
    0.8077    1.0832   -0.2275 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358   -1.1391   -0.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -0.0512   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014    0.7018   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -0.6895   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    0.0166   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    1.4322    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -1.4115    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    0.0590    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666    0.6975    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547   -0.6991    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -0.8591   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116    0.8963   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    2.0349   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    2.5162    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -2.4968    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890    0.9424    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    0.0944    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501   -0.8280    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    1.2244    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -1.2425    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  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 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15807

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.03
10 -0.15
11 -0.15
14 0.27
15 0.15
16 0.15
2 -0.57
20 0.15
21 0.15
3 0.01
4 -0.15
5 0.23
6 0.18
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 9 hydrophobe
3 1 2 3 cation
5 1 2 3 4 5 rings
6 4 5 7 8 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>
00003DBF00000001

> <PUBCHEM_MMFF94_ENERGY>
12.8568

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.479

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18413103987277059408
11132069 177 18412543201981945360
12932764 1 17489869345342953294
13024252 1 14345793842642130781
13380535 76 18410855426058931143
14144814 61 18334576836930567210
14325111 11 18411421691726793132
15219456 202 18059862710101274182
16945 1 18410582785729338351
20645464 45 17988924461586162398
20871998 184 18129948991380875119
21040471 1 18266184937292275813
23402539 116 18342447158758801671
23402655 69 18196075665834202349
23463225 33 18260828164144932098
23552423 10 17971198263898369229
23559900 14 18343305826037857462
2748010 2 18049451348487500679
369184 2 18410854356332135762
53812653 166 18271804596861313136
6333449 129 18343579638006889245
7364860 26 18055070965402887334

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
5.29
1.35
0.72
3.36
0
-0.06
-0.09
-0.96
-0.79
0.01
0.33
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.805

> <PUBCHEM_SHAPE_VOLUME>
121.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005992 (2-Ethylbenzimidazole)

Structure for CDB005992 (2-Ethylbenzimidazole)