Cannabis Compound Database: Showing structure for CDB005562 (2-Propylpyrimidine)

12343987
  -OEChem-12282221183D

19 19  0     0  0  0  0  0  0999 V2000
    0.5900   -1.2063   -0.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    1.2035   -0.1830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -0.0096   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -0.0115    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.0037   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    0.0131    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -1.1640    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915    1.1717    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    0.0067    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    0.8695   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -0.8902   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -0.9012    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    0.8595    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    0.9111   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784   -0.8634   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247    0.0103    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -2.1298    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    2.1413    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    0.0110    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12343987

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
17 0.15
18 0.15
19 0.15
2 -0.62
3 0.14
5 0.48
7 0.16
8 0.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
3 1 2 5 cation
6 1 2 5 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>
00BC5AB300000001

> <PUBCHEM_MMFF94_ENERGY>
12.9828

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410012134736031373
10857977 72 17603302678498884325
11062470 55 15068623794521713231
12932764 1 18410571786476342487
14325111 11 18412263973568386665
20201158 50 18186520986317154347
20871998 22 17983299227229365654
21040471 1 18195522821336915060
23235685 24 18410852200485477960
29004967 10 18260546701752319608

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
4.89
1.18
0.73
4.21
0
0.01
0.02
-0.86
-0.77
0.01
0.15
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
349.142

> <PUBCHEM_SHAPE_VOLUME>
104

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005562 (2-Propylpyrimidine)

Structure for CDB005562 (2-Propylpyrimidine)