ContaminantDB: Showing structure for CHEM010358: Silane, (3-isocyanatopropyl)trimethoxy-

84892
  -OEChem-10101916243D

28 27  0     0  0  0  0  0  0999 V2000
    1.6830   -0.0158   -0.0655 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.4918   -0.4479    1.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.3562   -0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -1.2726   -1.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -0.2032    0.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -0.3362    0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    0.3036    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    0.7110   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    0.9116   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -0.7386    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    2.5556    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -2.5556   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -0.2680    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    1.0869    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -0.6066    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    1.6410   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -0.0577   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171    1.2310   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    1.7156    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    0.1323    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813   -1.5963    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -0.9964    2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    3.3088   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587    2.4134    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    2.9355    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -2.5305   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -2.9487    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -3.2384   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84892

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
31
40
35
3
33
11
36
20
12
6
24
16
22
9
30
7
28
18
25
37
17
21
13
39
15
29
23
34
32
42
38
41
14
44
27
4
5
19
10
26
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.97
10 0.28
11 0.28
12 0.28
13 0.79
2 -0.58
3 -0.58
4 -0.58
5 -0.49
6 -0.55
7 -0.08
9 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00014B9C00000001

> <PUBCHEM_MMFF94_ENERGY>
14.3904

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18269537383058640824
12251169 10 18335692858317774426
12346645 6 18411422846788321725
14178342 30 18124875651250748184
14252887 29 18340770347085492659
14344429 50 18113336401661504994
20279233 1 18339353072792685679
20559304 39 18273219676990308056
20645477 70 18408035217667693631
20708731 107 18270974465919770550
20871998 22 18266459806567080726
21524375 3 18046072815828953068
22485316 2 17895193350840649163
22620623 9 13770437936321912762
23557571 272 16370996374601085047
276578 36 17489585671110923990
3060560 45 18342187695231176388
31174 14 18041271153638889188
3248919 1 18341889650223235885
3286 77 17822004289932701028
449060 62 18115594888344190132
5374978 207 18408325488853750209
57483677 85 18336269045466072377
581208 293 18343582945411542063

> <PUBCHEM_SHAPE_MULTIPOLES>
257.29
7.8
2.06
1.15
10.94
0.05
-0.09
-0.58
-3
-2.18
0.61
-0.69
-0.28
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
468.817

> <PUBCHEM_SHAPE_VOLUME>
164

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010358: Silane, (3-isocyanatopropyl)trimethoxy-

Structure for CHEM010358: Silane, (3-isocyanatopropyl)trimethoxy-