ContaminantDB: Showing structure for CHEM009044: 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tri-2-propenyl-

13931
  -OEChem-10091912163D

33 33  0     0  0  0  0  0  0999 V2000
    2.6525    0.3495   -0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -2.4749   -0.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374    2.1268   -0.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.0876   -0.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    1.2626   -0.5551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -0.1756   -0.5459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.1836   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   -1.3335   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    1.1501   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -2.2489   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    2.6007   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -0.3626   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378   -2.6463    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    3.0532    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265   -0.4087    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -2.7042    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    4.1601    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -1.4441    1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -3.0860   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -2.0117   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    2.5945   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    3.2834   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863    0.4677   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -1.2799   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -2.9225    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    2.4557    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584    0.4602    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -3.0097    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426   -2.4490    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    4.4418    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    4.7996    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -1.4142    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069   -2.3333    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13931

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
4
5
2
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.44
11 0.44
12 0.44
13 -0.29
14 -0.29
15 -0.29
16 -0.3
17 -0.3
18 -0.3
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.42
5 -0.42
6 -0.42
7 0.69
8 0.69
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 17 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000366B00000001

> <PUBCHEM_MMFF94_ENERGY>
21.1914

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
13140716 1 18050568744074247432
14178342 30 17763747989543522121
15475509 84 18194987166207226425
16945 1 18338510940836974223
20510252 161 17332788462564753880
21041028 32 18267311919409538331
21524375 3 17909835675256117463
21731228 192 17763743591059382232
22344851 341 18052257593976910738
2334 1 17689999359032171278
23419403 2 16383032710693534412
23557571 272 17979632334417821918
2748010 2 18267298725201394606
3071541 236 16896501685853631836
31174 14 18337964471148093843
352729 6 17906171750303931239
57672749 33 18410570721034491234
58807428 26 17978780543502440744
81228 2 17546165203556669190

> <PUBCHEM_SHAPE_MULTIPOLES>
337.88
4.81
4.73
1.23
3.67
3.72
-0.39
-3.79
-2.02
-3.65
-2.02
0
0.04
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.559

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009044: 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tri-2-propenyl-

Structure for CHEM009044: 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tri-2-propenyl-