ContaminantDB: Showing structure for CHEM044953: 1,3,5-tris(2-methyl-2-propenyl)-1,3,5-triazine-2,4,6-(1H,3H,5H)-trione

94915
  -OEChem-10101916043D

42 42  0     0  0  0  0  0  0999 V2000
    1.8526   -1.9297    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025   -0.6264    0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    2.5815    0.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -1.3043    0.8089 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.3294    0.7974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    0.9990    0.8068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -1.0403    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049   -0.3299    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.3946    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -2.7045    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    0.6473    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    2.0569    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -3.1607   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    0.7525   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939    2.3890   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -3.1407   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455    1.8298   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    1.2957   -1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -3.6005   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108   -0.0570   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    3.6183   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -2.8229    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -3.3294    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -0.1127    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    1.6009    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    2.9359    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    1.7332    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -2.1163   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -3.6915   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -3.6180   -2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955    1.6180   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    2.8034   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    1.9180   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854    0.4991   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    0.8735   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    1.6704   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186   -3.6267   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -3.9417   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -0.8263   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748    0.0286   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645    4.4110   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    3.8602   -2.1738 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 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94915

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.44
11 0.44
12 0.44
13 -0.28
14 -0.28
15 -0.28
16 0.14
17 0.14
18 0.14
19 -0.3
2 -0.57
20 -0.3
21 -0.3
3 -0.57
37 0.15
38 0.15
39 0.15
4 -0.42
40 0.15
41 0.15
42 0.15
5 -0.42
6 -0.42
7 0.69
8 0.69
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
000172C300000001

> <PUBCHEM_MMFF94_ENERGY>
28.7811

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12160290 23 18410574032396092171
12553582 1 17621335953653831130
13140716 1 18050568744074248186
13931106 250 18270958054881478206
14181834 199 17683244659750029172
14251751 93 18260840301806867982
14863182 85 17766251216505331905
15210252 30 17464235494382691629
16945 1 18336823199083547568
20511035 2 18190447269209402258
21160774 45 18411981403311751099
21421566 26 17836114490298295420
21524375 3 18335145241281445160
22889148 1 18339358672860256151
22907989 373 18261962941438186685
23114952 82 17469886584469958253
2334 1 18338798909772562096
23419403 2 17111622875437409091
23557571 272 18052246590703429576
23559900 14 18271536317327187628
238 59 18191566580873958405
26353 1 17690279734497254519
2748010 2 18266745683721720418
3060560 45 17904473009387373790
46194498 28 17322937955446535877
59554788 191 17975688398867089987
81228 2 18050286165285667451

> <PUBCHEM_SHAPE_MULTIPOLES>
399.62
4.91
4.82
1.53
3.89
2.19
0.36
-2.23
1.93
-3.8
1.92
-0.03
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.761

> <PUBCHEM_SHAPE_VOLUME>
232.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044953: 1,3,5-tris(2-methyl-2-propenyl)-1,3,5-triazine-2,4,6-(1H,3H,5H)-trione

Structure for CHEM044953: 1,3,5-tris(2-methyl-2-propenyl)-1,3,5-triazine-2,4,6-(1H,3H,5H)-trione