ContaminantDB: Showing structure for CHEM044047: dioxypyramidon

68214
  -OEChem-10101915273D

36 36  0     0  0  0  0  0  0999 V2000
    0.6210    1.2720    1.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -0.4108    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -3.6286   -0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -0.1648    0.1232 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -1.3488   -0.4960 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    1.4809   -0.4518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    0.2690   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957    0.5723    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    1.4279    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -0.4997   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357   -1.1677   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.4937    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -2.5836    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    1.8473    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6812   -0.0802   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    1.0933   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -2.6164    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    2.5367   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    1.5077   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    2.0904    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -1.4168   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -1.9371   -2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -1.3069   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -0.1788   -2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    2.7661    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819   -0.6667   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360    1.4211   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    3.5041   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    2.4701   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    2.4653   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    1.4198   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209    0.6882   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    2.4587   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -2.3401    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -3.6302    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517   -1.9421    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68214

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
39
3
8
28
30
6
19
26
33
11
9
41
12
21
13
45
38
29
17
14
25
23
44
15
24
40
16
2
37
4
35
22
31
5
36
20
32
7
18
34
27
43
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 0.3
12 0.63
13 0.57
14 -0.15
15 -0.15
16 -0.15
17 0.06
18 0.3
19 0.3
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.18
5 -0.36
6 -0.66
7 0.12
8 0.63
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 7 9 10 14 15 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>
00010A7600000001

> <PUBCHEM_MMFF94_ENERGY>
59.5792

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
12788726 201 17540815422763925970
13538477 17 18045770445672082776
15163728 17 18042422264903695612
15490181 8 18408890637223726635
16945 1 18266467511775326431
1741750 31 18265050417581554288
19765921 60 18343310244852388097
20600515 1 16763375553909578331
20645476 183 18262796405616774148
20905425 154 17915175706890310773
21501502 16 17986101925613157821
21524375 3 18408879659213192076
2255824 54 18194121815811091263
22907989 373 17905343066582004485
23419403 2 14247377656114288553
23557571 272 17621030297926945696
25 1 18342744004880314257
298252 57 18260550069202177096
3060560 45 18335420157969929284
474 4 18335984181760041697
57177213 63 18412543176481290333
6138700 20 18196943163202171174
7364860 26 18056189177275779711
81228 2 17546430637131450035
81539 233 18336822001003955959
8272917 22 18263643966152671881
9999458 23 18040711424842179462

> <PUBCHEM_SHAPE_MULTIPOLES>
358.46
5.76
3.16
1.39
1.75
2.52
0.06
-4.34
-1.27
-1.09
0.04
-0.32
0.19
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.74

> <PUBCHEM_SHAPE_VOLUME>
206.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044047: dioxypyramidon

Structure for CHEM044047: dioxypyramidon