ContaminantDB: Showing structure for CHEM006605: 6-METHYL-5-HEPTEN-2-ONE PROPYLENEGLYCOL ACETAL

109257
  -OEChem-09042104363D

33 33  0     1  0  0  0  0  0999 V2000
   -1.5320    0.3470   -0.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -0.9356    1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -0.8555   -0.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1668   -0.8118    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768    0.8266   -0.2475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7503    0.3643    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -2.0635   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -0.7658   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761    2.3285   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798   -0.7485   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    0.3254    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720    0.2739    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    1.7150   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    0.0749    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644   -1.6771    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    0.3278   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    0.9858    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    0.3065    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -2.1695   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121   -1.9691   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -2.9927   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661    0.0786   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -1.6612   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337    2.6008   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    2.7117    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    2.8333    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -1.7309    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    0.7938    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -0.7572    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    0.7487   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    2.1460   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    1.7731   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    2.3559    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 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>
109257

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 -0.29
11 -0.28
12 0.14
13 0.14
2 -0.56
27 0.15
3 0.56
5 0.28
6 0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 11 12 13 hydrophobe
5 1 2 3 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0001AAC900000004

> <PUBCHEM_MMFF94_ENERGY>
24.6708

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410293609960908756
11127187 94 10807931548819659313
11543360 7 12463563002714122282
12077114 3 18335698317237174764
12162725 195 18336542828335392246
12173636 292 17203061715657265115
122479 349 18262238824409551989
124424 183 18259978263168271600
12696612 119 18041571341930306132
12932764 1 18410581699345627822
13024252 1 17313099783077620683
13897977 13 18187657954196651453
14251710 61 8934707925078542064
14350558 41 10375577218299973000
15775835 57 18408322168363638072
17802600 8 18340763840310239832
18186145 218 18059305261916569350
19107657 162 7997969076873385616
20281407 28 8862936178193383188
20645464 45 18334018276259830851
20645477 56 18273498987450863282
20645477 70 16630256822858645710
20653085 51 18270402659759745255
21061003 4 14707209920045978390
21524375 3 18190175685806065949
22485316 2 10375876260172868072
2306618 200 18201721777409839977
23402539 116 18340475764322314487
23500284 214 18336268929443965689
23557571 272 17917156099293943182
23559900 14 17418094326589942250
27216 239 18408042926738513369
305870 269 18188205403781952130
3248919 1 17060344006923817414
528716 315 10303817596413848352

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.24
1.96
0.99
6.94
0.45
0.14
3.03
1.04
-1.28
-0.51
-0.51
-0.12
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
498.131

> <PUBCHEM_SHAPE_VOLUME>
156.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006605: 6-METHYL-5-HEPTEN-2-ONE PROPYLENEGLYCOL ACETAL

Structure for CHEM006605: 6-METHYL-5-HEPTEN-2-ONE PROPYLENEGLYCOL ACETAL