ContaminantDB: Showing structure for CHEM016116: 2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole

3607071
  -OEChem-10091911163D

23 24  0     0  0  0  0  0  0999 V2000
   -2.0140    2.4078   -0.0039 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    0.4985   -0.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555   -0.8808   -0.1534 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7472    1.1811   -0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937   -0.8546   -1.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -0.0899    0.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405    0.4368    0.4521 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059   -0.0440   -0.1989 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2083   -0.8388    0.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450   -0.1116    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    0.5875    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -1.4624    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -0.4734   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.6974    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    1.9475   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.7691    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687   -1.3754   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -2.1973    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133    2.6777   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -2.6443    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642    1.1496    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -1.3109    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621   -2.3971    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 17  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 17 23  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3607071

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.14
11 0.23
12 -0.15
13 0.22
14 -0.15
15 -0.11
16 0.46
17 0.57
18 0.15
19 0.15
2 -0.28
20 0.15
21 0.4
22 0.37
23 0.06
3 -0.52
4 -0.52
5 -0.57
6 -0.57
7 -0.5
8 0.96
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 7 donor
1 9 donor
3 6 7 16 cation
5 1 6 11 15 16 rings
5 2 10 12 13 14 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>
4

> <PUBCHEM_CONFORMER_ID>
00370A1F00000002

> <PUBCHEM_MMFF94_ENERGY>
19.5639

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18409450297253025922
10447042 23 18334003991198851343
11046707 91 18202281407807176275
117890 112 12035449450014981158
11806522 49 18408044017522991313
12916754 54 18269560442426946722
13862211 1 18409446981860396514
14576447 43 18411694417939855679
14787075 74 18410296938513025640
15196674 1 18337112276548257384
15531645 54 8502382135006726512
17834072 33 18343865532373182605
18222031 100 18130494323615363471
200 152 18335419067390867173
20281475 54 18269835328712763955
20871999 31 18260259725466003741
21267235 1 18410584984594656563
21618674 57 11097854103156833564
23402539 116 18334575720254907405
23402655 69 18262515880102246397
23557571 272 18271250421515677276
23559900 14 18050561842621290362
2871803 45 18334292058934290219
351380 3 18202560713952503471
474229 33 18410013251660117682
4990 188 18130235844120448222
5104073 3 18337955563280278432
5283173 99 17822840988670725605
57096353 35 18187939356037202686
58051976 378 18408046208114736806
7495541 125 17775560949230409554
9709674 26 18263374602720349434

> <PUBCHEM_SHAPE_MULTIPOLES>
310.3
11.17
2.01
0.73
0.5
0.74
0.07
-4.47
2.18
0.98
0.04
0.56
-0.09
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.638

> <PUBCHEM_SHAPE_VOLUME>
177.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016116: 2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole

Structure for CHEM016116: 2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole