ContaminantDB: Showing structure for CHEM044568: 1,1'-(1,3-dioxolane-2,2-diyldimethanediyl)bis(1H-1,2,4-triazole)

85661517
  -OEChem-10101915513D

29 31  0     0  0  0  0  0  0999 V2000
    1.0162    2.0406    0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154    2.0413   -0.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835   -0.5721   -0.5161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -0.5716    0.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -1.8760   -0.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -1.8755    0.3358 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -1.3449    0.3134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524   -1.3433   -0.3135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.2132    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    0.3537   -1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    0.3537    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513    3.3523   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    3.3523    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -0.2645   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -0.2633    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -2.2973   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853   -2.2985    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    0.9711   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -0.2614   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844    0.9712    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -0.2618    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    4.1117   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    3.4713   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    4.1108    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    3.4728    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    0.7279   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    0.7293    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -3.3338    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -3.3325   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 16  2  0  0  0  0
  7 14  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85661517

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
39
55
42
27
5
56
50
62
59
60
19
24
23
58
49
10
25
30
26
64
57
54
66
20
6
44
8
13
22
16
52
21
41
43
36
18
7
53
9
32
34
11
45
47
40
46
51
3
65
38
63
31
37
61
17
15
12
2
14
4
35
48
33
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.26
11 0.26
12 0.28
13 0.28
14 0.04
15 0.04
16 0.37
17 0.37
2 -0.56
26 0.15
27 0.15
28 0.15
29 0.15
3 0.31
4 0.31
5 -0.71
6 -0.71
7 -0.57
8 -0.57
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
3 3 7 14 cation
3 4 8 15 cation
3 5 7 17 cation
3 6 8 16 cation
5 1 2 9 12 13 rings
5 3 5 7 14 17 rings
5 4 6 8 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
051B174D00000001

> <PUBCHEM_MMFF94_ENERGY>
28.2328

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.211

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17691125254813078645
12553582 1 18410586079779752935
13004483 165 18337942385978137794
14648413 74 18119248621718323507
16945 1 18410864260516170785
19591789 44 17906452130650147601
20388701 513 18339641118790108926
20510252 161 18053099515083443184
20524608 308 17833555596033032022
20645477 70 17903624530493891575
20711985 365 18120376462623388086
20871998 184 17832162531743275233
21296965 67 18409168792364641283
21524375 3 17035015403452133544
2255824 54 18050861210115011095
23419403 2 17827601972560266948
23552423 10 18052264191553176971
23559900 14 18195515992655639962
257057 1 18410852157298584002
2748010 2 17327473921334803619
305870 269 17690840481370063013
5845 1 18124344660064456709
6338986 31 18410575084679150055
69090 78 17830737547472787176
6992083 37 18198644180340151281
7364860 26 18124032596625991601
81228 2 18193290597583264512

> <PUBCHEM_SHAPE_MULTIPOLES>
308.23
4.58
3.87
0.87
0.01
3.02
0
-4.47
0
0
0
0
0.23
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.08

> <PUBCHEM_SHAPE_VOLUME>
174.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044568: 1,1'-(1,3-dioxolane-2,2-diyldimethanediyl)bis(1H-1,2,4-triazole)

Structure for CHEM044568: 1,1'-(1,3-dioxolane-2,2-diyldimethanediyl)bis(1H-1,2,4-triazole)