Cannabis Compound Database: Showing structure for CDB005671 (5-tert-Butylpyrimidin-2(1H)-one)

14943594
  -OEChem-12282221363D

23 23  0     0  0  0  0  0  0999 V2000
   -3.5883   -0.0146    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -1.1790   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    1.1991   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630    0.0103    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607   -0.0883   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -1.4036    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.7668    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7663   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -1.2114   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    1.1450   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567    0.0095   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -1.9753    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -1.9755   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548   -1.3534    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    0.2863    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    1.8077    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.7885    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    1.8072   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    0.2852   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    0.7882   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -2.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    2.0990   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -2.0636   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14943594

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.38
11 0.84
2 -0.54
21 0.15
22 0.06
23 0.37
3 -0.66
4 0.14
5 -0.12
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 3 donor
4 4 6 7 8 hydrophobe
6 2 3 5 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>
00E4056A00000001

> <PUBCHEM_MMFF94_ENERGY>
28.6948

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.535

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337666516138950705
12326174 3 16630528423536542158
12897270 3 18337401529520668316
12932764 1 18060701701575815255
14325111 11 18410575059136024161
15310529 11 16443058426356155781
15775835 57 18272370888468017586
16945 1 18410575132013331141
170605 34 17241057616472426100
20645464 45 17917703643220688280
21040471 1 18410573976751440102
23552423 10 18259706674879566490
2748010 2 18265612078791306453
3248919 1 18040712597368088899
369184 2 18060129942665536347
5084963 1 18262801757135390912
7364860 26 18412827993306313868
8030462 33 18412830183111880942

> <PUBCHEM_SHAPE_MULTIPOLES>
210.54
4.61
1.38
0.9
1.94
0.2
0
0
0
-0.27
0
-0.75
-0.24
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.328

> <PUBCHEM_SHAPE_VOLUME>
122.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005671 (5-tert-Butylpyrimidin-2(1H)-one)

Structure for CDB005671 (5-tert-Butylpyrimidin-2(1H)-one)