ContaminantDB: Showing structure for CHEM009652: Phenyl glydidyl ether

31217
  -OEChem-10091909553D

21 22  0     1  0  0  0  0  0999 V2000
    3.8635   -0.0877    0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -0.6055    0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -0.3490   -0.3041 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9759    0.4297   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083    0.3637    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -0.2859    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    1.0472    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -1.2916   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    1.3744    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   -0.9642   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    0.3689   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -1.3457   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -0.0475   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    1.4999   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    0.9272   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    1.0545    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991    1.8575    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -2.3317   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401    2.4116    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -1.7471   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    0.6236   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31217

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.3
10 -0.15
11 -0.15
12 0.1
13 0.1
14 0.1
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
3 -0.05
4 -0.05
5 0.38
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000079F100000003

> <PUBCHEM_MMFF94_ENERGY>
33.1833

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411138043501834006
12162725 195 18333735732147422100
12932764 1 17561074813421523422
13024252 1 17748828523219515579
14144814 61 18334294253836456986
14325111 11 18410293584164542802
15669948 3 18411974788756601822
15775835 57 18187085014022439109
18186145 218 17704077287287620818
190213 19 17530685411535900960
1986462 14 18343868809459544918
20201158 50 17917996070253357318
20279233 1 17561082505918869326
20645477 56 18341052926053537921
20645477 70 16917075404357445742
22485316 2 15985101907586136062
23402539 116 18341602716015804285
23559900 14 18201718428005255226
3248919 1 17675930906324038730
528716 315 18411423924993742559
57812782 119 18060416919658941932
6333449 129 18343581837230598333

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.21
1.22
0.72
5.87
0.05
-0.03
0.38
-0.98
-1.01
-0.01
0.24
0.01
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.021

> <PUBCHEM_SHAPE_VOLUME>
124.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009652: Phenyl glydidyl ether

Structure for CHEM009652: Phenyl glydidyl ether