Cannabis Compound Database: Showing structure for CDB005515 (2-(N-ethylamino)pyrimidine)

12692691
  -OEChem-12282221113D

18 18  0     0  0  0  0  0  0999 V2000
    1.3932   -0.5212   -0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    1.0611   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -1.3002   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    0.5010   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.0963    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -0.2395   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    1.2939    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -0.9950    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    0.2961    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    1.1237   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    1.1523    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -1.5000   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -0.7074    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600   -0.7360   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440    0.6958    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558    2.3400    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -1.8454    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814    0.5118    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12692691

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.87
12 0.4
16 0.15
17 0.15
18 0.15
2 -0.62
3 -0.62
4 0.37
6 0.72
7 0.16
8 0.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
4 1 2 3 6 cation
6 2 3 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00C1ACD300000001

> <PUBCHEM_MMFF94_ENERGY>
21.3963

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340197595937353256
11062470 55 14417850341104676148
12897270 3 18412262843812665812
12932764 1 17240755190566020004
13024252 1 15864070970725777489
14325111 11 18410855443380874240
14390081 3 18343017783344124400
16714656 1 18411419518404691567
20645464 45 18060143123862165006
20871998 184 18201443648223728535
21040471 1 18266741285975889093
23552423 10 18115869779177740132
29004967 10 16343708733070996806
369184 2 18408039615149669593

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
4.98
1.24
0.59
4.59
0.03
0
0.06
0.02
-0.67
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
339.684

> <PUBCHEM_SHAPE_VOLUME>
97.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005515 (2-(N-ethylamino)pyrimidine)

Structure for CDB005515 (2-(N-ethylamino)pyrimidine)