Cannabis Compound Database: Showing structure for CDB005589 (Ethylpyrrolopyrimidine)

123465787
  -OEChem-12282221233D

20 21  0     0  0  0  0  0  0999 V2000
   -2.5004    0.6786    0.2194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -0.9625   -0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    1.4079   -0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.6948    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -0.6220   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.1029   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513   -0.1995   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -1.4412   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    1.7211    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -0.6114    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930   -0.7688    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658   -0.9156   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    0.7093   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    1.4928    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233   -2.5161   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    2.7636    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165   -0.8232    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -0.0650    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549   -0.9700    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -1.7062    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123465787

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.03
10 -0.3
14 0.27
15 0.15
16 0.15
17 0.15
2 -0.57
3 -0.62
4 -0.15
5 0.26
6 0.48
7 0.14
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 1 donor
1 11 hydrophobe
1 2 acceptor
3 2 3 6 cation
5 1 4 5 8 10 rings
6 2 3 4 5 6 9 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>
33

> <PUBCHEM_CONFORMER_ID>
075BF03B00000001

> <PUBCHEM_MMFF94_ENERGY>
13.9374

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408042917974291041
10857977 72 18343577447652709146
12032990 46 18411992359451881615
14128692 85 18339087097841308212
14325111 11 18410858780269886868
16945 1 18341620286763954677
20871998 184 18202282489527252318
21501925 9 18340759463606560018
23402539 116 18201427057286868269
23402655 69 18124862479562497853
23463225 33 18335984190418580574
23552423 10 18045786946609451405
2748010 2 18267867357570770877
369184 2 18333449837280007602
5084963 1 18200879573025311467

> <PUBCHEM_SHAPE_MULTIPOLES>
211.43
4.72
1.52
0.7
2.04
0.36
0.04
-1.51
0.68
-0.29
0.03
0.27
-0.06
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.846

> <PUBCHEM_SHAPE_VOLUME>
116.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005589 (Ethylpyrrolopyrimidine)

Structure for CDB005589 (Ethylpyrrolopyrimidine)