ContaminantDB: Showing structure for CHEM012922: Benzene, 1-isocyanato-2-[(4-isocyanatophenyl)methyl]-

62593
  -OEChem-10101915423D

29 30  0     0  0  0  0  0  0999 V2000
    3.8420   -2.7826   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926    1.0123   -1.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198   -1.3513   -0.9387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -0.3769   -0.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -0.3848    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.4988    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201   -0.3830    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962   -0.0157   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904   -1.3118    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    0.5477    1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    1.8195    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    0.8158   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -1.3100   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    0.5495    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    2.6511    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -0.3792    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844    2.1491   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -2.0671   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762    0.3186   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -0.0553    2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -1.4132    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -2.0534   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    1.2765    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    2.2219    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806    0.4374   -2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -2.0418   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    1.2781    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148    3.6893    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081    2.7968   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  2  0  0  0  0
  4 16  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62593

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
7
64
45
61
21
41
81
80
66
75
77
43
54
49
48
3
63
82
79
52
8
65
2
76
78
53
44
50
40
47
22
46
62
71
6
34
24
11
73
12
23
38
37
74
5
35
69
72
39
55
57
58
70
60
56
4
27
28
59
68
25
67
26
42
36
33
20
19
14
13
30
29
9
10
18
17
15
16
31
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.49
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 0.79
19 0.79
2 -0.49
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
4 -0.48
5 0.29
6 -0.14
7 -0.14
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 6 8 11 12 15 17 rings
6 7 9 10 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000F48100000001

> <PUBCHEM_MMFF94_ENERGY>
51.5644

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17417254221806202827
10498660 4 18186798115040480741
11265709 11 18121228589116060922
12553582 1 16558757844883111251
12670546 177 18270109253727779591
12730499 353 18266192801314273467
13004483 165 18048584933869113026
14848178 5 12822996644101474597
15210252 30 16660651730138123884
15238133 3 14996276994349807501
15342816 4 16056585595652220989
16752209 62 16415494726583904507
18186145 218 18041002825894201195
192875 21 18059292058960325943
20645477 70 18130519603286784086
22393880 68 18128263474551999830
231179 274 18114743844974793960
23419403 2 17983831434228394856
23557571 272 17241622782391445963
23559900 14 18343579642392066770
23598291 2 17916045485201989866
238 59 18271537497372360962
2838139 119 17172098549529408260
3082319 5 17917445240623766377
312423 11 18059873743793104011
341906 21 16008462140805368677
4028521 119 18335139847151102821
5281201 14 18334577928026359789
633830 44 18336551530218709161
7471813 234 18201155434685468576
7615 1 17917163709844090792
8988823 20 9007055734810232867
960060 61 17275101760759729285
9981440 41 17979351194706471808

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
8.93
2.39
1.5
8.8
0.39
-0.07
-1.27
-4.39
-3.7
-0.27
0.73
-0.46
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.322

> <PUBCHEM_SHAPE_VOLUME>
198

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012922: Benzene, 1-isocyanato-2-[(4-isocyanatophenyl)methyl]-

Structure for CHEM012922: Benzene, 1-isocyanato-2-[(4-isocyanatophenyl)methyl]-