ContaminantDB: Showing structure for CHEM004510: 2,2,4-Trimethylhexamethylene diisocyanate

61858
  -OEChem-10101915013D

33 32  0     1  0  0  0  0  0999 V2000
    5.0617    1.6646    0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258    2.3662   -0.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.7146    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    0.3157   -0.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -0.4488   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -0.3707    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -1.4320    0.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0932   -1.1953    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    0.7074   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801   -0.3898   -2.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -1.7782   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -2.8437    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921    0.1601    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    1.1894    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719    1.3405   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -0.4189    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    0.6280    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -1.3983   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579   -1.3002    2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -1.9800    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    0.6337   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    1.6635   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -0.3340   -2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    0.4973   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -1.2726   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -2.0718    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -2.5976   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056   -1.6752   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -3.2934   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -3.5218    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -2.8744    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    0.9739    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575    0.1980    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 14  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61858

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
52
45
75
58
17
18
61
87
97
16
10
92
24
78
56
57
73
82
14
86
80
28
94
39
53
40
65
48
70
76
21
68
8
72
23
104
83
88
29
63
44
84
105
36
19
96
49
42
69
26
89
55
99
54
85
35
38
43
32
90
27
6
77
25
64
59
81
20
106
12
101
71
22
98
33
102
62
31
47
15
50
100
103
4
93
9
51
11
41
37
79
74
34
1
13
5
30
46
7
95
66
60
91
3
67
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.49
13 0.25
14 0.79
15 0.79
2 -0.49
3 -0.55
4 -0.55
9 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 3 acceptor
1 4 acceptor
3 5 10 11 hydrophobe
4 5 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000F1A200000034

> <PUBCHEM_MMFF94_ENERGY>
34.4202

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.628

> <PUBCHEM_SHAPE_FINGERPRINT>
11725454 13 18059561512360381464
12006461 19 8502359045421013053
12077114 3 18335422416958988593
12119455 92 17704072910847892836
12403259 415 18338813238131718203
12500047 106 18339358673298242338
12507560 40 18334020496726476162
12892183 10 17823698757989834506
13296909 8 18191586556376467946
13571099 52 18412267233174582671
14123255 352 18341048605363976048
14178000 22 18408601483104109483
14178342 30 17531535376737144219
14251732 17 18336260150588627120
14251764 30 12540976227433351712
14957384 54 18263353836743338520
15061688 2 18341890792367804497
17041 49 16298394581830405373
18186145 218 18198645279603995019
19752476 56 17986115102262008177
19782 4 18411698785699913209
20339313 130 8142077654614842695
20645477 56 18269849759750293491
212916 134 18337938078320573560
21499 59 16917077684642058022
21713013 43 11887955432409953801
22892500 29 18268995297550136606
231179 274 18202568397384920320
23402539 116 18195519531434814167
23419403 2 17172623789131691798
23557571 272 18265358212207337239
23559900 14 18263379022758467142
2748010 2 18193585361373950755
305870 269 18333450928254955315
328317 168 18342451556573411717
69474 34 17826780452780986762
81228 2 17762087684015692267

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
8.09
2.4
1.38
0.48
0.69
0.51
-7.95
-1.67
-0.78
-0.17
0.22
0.12
1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.17

> <PUBCHEM_SHAPE_VOLUME>
174.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004510: 2,2,4-Trimethylhexamethylene diisocyanate

Structure for CHEM004510: 2,2,4-Trimethylhexamethylene diisocyanate