ContaminantDB: Showing structure for CHEM017754: Cythioate

8293
  -OEChem-10091912513D

29 29  0     0  0  0  0  0  0999 V2000
   -4.0356   -0.1887    0.1822 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -0.4268    2.1588 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -0.1149    0.2348 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.7720   -0.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    0.6843   -0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592   -1.4226   -0.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -1.4439    0.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577    1.0285    0.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -0.4081   -1.4482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    0.0964    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    0.5492   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.9760    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    1.3959   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   -0.7488   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    1.6229   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475    2.0464    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -2.4658   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -1.9968    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207    2.2451   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -1.6074   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    2.6362   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572   -1.3560   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    0.3341   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    2.4052   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618    2.1499    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.6464   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -3.0943   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -3.0760    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818   -2.0552   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8293

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.45
10 -0.01
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.28
17 0.28
18 0.15
19 0.15
2 -0.68
20 0.15
21 0.15
22 0.42
23 0.42
3 1.49
4 -0.35
5 -0.55
6 -0.55
7 -0.65
8 -0.65
9 -0.98

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 acceptor
1 8 acceptor
1 9 donor
6 10 11 12 13 14 15 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>
0000206500000002

> <PUBCHEM_MMFF94_ENERGY>
19.051

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18335990804694538247
12932764 1 17060044948382482964
13675066 3 18333736827284883181
13760787 5 18412261718700033053
13955234 65 18343301475183408090
14252887 29 18334584559355579576
14289901 80 17988921175941520865
15196674 1 18410859845601143823
15375358 24 18260547865757041666
15536298 74 18411421687442394846
17834072 33 18201720686440790692
18186145 218 17748828496996128559
200 152 18131062745642008765
20281475 54 18201712968426738375
20510252 161 18412827949724177577
20645477 70 18407757028003678894
22485316 2 18343022194333449301
23402539 116 18202280312385106037
23559900 14 18410856521454686414
3286 77 17346026780147509874
34934 24 18263076764007430900
449060 50 18410014381262630508
474 4 17386574712155193612
5104073 3 18410297982026386489
5374978 207 18334290959617854416
633830 44 18336263453460786087
7364860 26 18412546501292230332
9709674 26 18334863830866711946

> <PUBCHEM_SHAPE_MULTIPOLES>
327.07
10.07
1.95
1.17
3.1
0.18
0.56
0.66
0.21
-1.95
-0.28
-0.45
0.3
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.451

> <PUBCHEM_SHAPE_VOLUME>
202.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017754: Cythioate

Structure for CHEM017754: Cythioate