ContaminantDB: Showing structure for CHEM011377: Phenol, nonyl-, phosphite (3:1)

252398
  -OEChem-10091910133D

23 24  0     0  0  0  0  0  0999 V2000
    0.9888   -2.0315   -0.0025 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -1.2302   -0.0012 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579   -0.7571    0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    0.4158    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.7948   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.4538    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311   -0.8326   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888   -0.9205   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    1.6162    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    0.4095    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585    0.2456   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    1.4985    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414    0.3073    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9840    1.6200   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -1.8953   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    2.6000    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    0.9574    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    0.9592   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    0.1705   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    2.3944    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618    1.4351   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    2.1951    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    2.1811   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
252398

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
37
19
36
20
22
27
23
24
28
21
3
48
2
59
49
7
11
30
8
35
6
32
9
29
47
10
57
18
51
50
5
58
17
25
42
46
13
41
14
4
43
33
34
31
26
53
55
40
52
54
12
45
56
44
39
15
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 0.29
11 -0.15
12 -0.15
13 0.45
14 0.06
15 0.15
16 0.15
19 0.15
2 -0.29
20 0.15
3 -0.57
4 -0.57
5 0.04
6 0.23
7 0.43
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
5 1 4 5 6 7 rings
6 5 6 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0003D9EE00000001

> <PUBCHEM_MMFF94_ENERGY>
20.9335

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.369

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18411418401829343150
122479 349 18334579083008864275
13081056 2 18409449193694486509
13380535 76 18410577300919470907
13922767 16 18412824698712937528
14123255 52 18411697694994458847
14252887 29 12324237235485558872
14415576 193 18410858763010799119
14897335 6 18412544331648170871
15196674 1 18410575080753285445
17834072 33 18343861147707530247
17834072 8 18272660034609675678
18186145 218 18334569161876945326
200 152 18060136540136223163
20645477 70 18343023255101233486
212847 35 18335422370157661172
21452121 103 18271515490434735880
231179 274 18187078434222134575
23402539 116 18202557376435522493
23402655 69 18272367551484144021
23559900 14 18271243816204401842
25 1 18409163316260369798
3545911 37 18412267259007481979
4047638 21 18409168813934364810
4214541 1 18410575089543563177
4990 188 17988650696096892966
5104073 3 18408323276676301859
602551 16 15936990629019021441
633830 44 18408882944889917902
6430166 295 18410570690953791585
69090 78 18411697712042563175
77779 3 18410575097927912391
8272917 22 18270685255470063543

> <PUBCHEM_SHAPE_MULTIPOLES>
284.96
10.12
1.87
0.62
9.67
0.07
0
-3.75
0
-0.33
0
-0.02
0.02
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.023

> <PUBCHEM_SHAPE_VOLUME>
168.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011377: Phenol, nonyl-, phosphite (3:1)

Structure for CHEM011377: Phenol, nonyl-, phosphite (3:1)