ContaminantDB: Showing structure for CHEM045303: hexahydro-1,3,5-tris(1-oxoallyl)-1,3,5-triazine

70397
  -OEChem-10101916173D

33 33  0     0  0  0  0  0  0999 V2000
    0.6449    3.4903   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -3.5739    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    1.3166   -0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    1.1760   -0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -1.2510    0.1584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323    0.0879   -0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -0.0355    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    0.9590   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -1.0670    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    2.4685   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -2.5503    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    0.3687   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    2.6149    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -2.7053    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -0.5414    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    3.7286    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -3.7740   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -0.7121    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -0.1806   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.1190    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603    1.9104   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802    0.4649   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605   -1.9678    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -0.9259    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392    1.8286    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621   -1.9645    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -1.0606    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    3.8630    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    4.5323    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -3.9154   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481   -4.5320   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350   -1.3777    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468   -0.2197   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  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
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  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>
70397

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
11
4
6
17
16
10
5
14
13
15
8
3
2
12
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.62
11 0.62
12 0.62
13 -0.14
14 -0.14
15 -0.14
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 -0.66
5 -0.66
6 -0.66
7 0.6
8 0.6
9 0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <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>
000112FD00000001

> <PUBCHEM_MMFF94_ENERGY>
50.0163

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18191030001645460643
12532896 13 17909553092325686836
12553582 1 17904478502798498195
12788726 201 17255394921412033203
12839892 36 17977377558196822283
13140716 1 18265329706398578626
13533116 47 18410304605894650043
136203 1 17186159215176306832
138480 1 18338518525722825362
13955234 65 18411707607921539851
15906896 17 17335342018085018990
19591789 44 18337114595809309926
20028762 73 17334507484924473375
204376 136 18121780805455495065
20510252 161 16827271438832867296
20603629 256 18340506520662086699
20645477 70 18334005112950063703
20671657 1 18412835689487073903
21041028 32 18122358873741043865
212916 134 17912351327975728456
21524375 3 17973156524372883881
21731228 192 18048032166517577449
221490 88 18334868212139847715
23419403 2 17606650622649134166
23557571 272 17476922355413517006
23558518 356 16821077396092220816
23559900 14 18338507535661150811
2748010 2 18046077209015390078
3091708 16 9399855206817534258
352729 6 17759245480595147677
458136 41 18120397559713794673
4663303 62 18408881824182703357
532947 4 18412829105623676830
57672749 33 18412544280118937594
58807428 26 18193831780763983056
7364860 26 18410577292550679627
81228 2 17400641519668811458

> <PUBCHEM_SHAPE_MULTIPOLES>
337.88
6.26
5.41
0.83
7.99
2.07
0.01
-1.12
1.1
-8.14
-0.03
-0.02
-0.26
1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.322

> <PUBCHEM_SHAPE_VOLUME>
193

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045303: hexahydro-1,3,5-tris(1-oxoallyl)-1,3,5-triazine

Structure for CHEM045303: hexahydro-1,3,5-tris(1-oxoallyl)-1,3,5-triazine