ContaminantDB: Showing structure for CHEM010075: Morpholine, 4-[(4-morpholinylthio)thioxomethyl]-

83700
  -OEChem-10101915433D

31 32  0     0  0  0  0  0  0999 V2000
   -0.2583   -1.8241   -1.1601 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525   -2.8972    0.8193 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    2.3327   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    0.8104    0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -0.4289   -0.1619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440   -0.6680   -0.4650 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    0.1421    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505    0.3665   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -0.8329    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -0.2119   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    1.5881    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    1.8021   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    0.4423    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    1.0461   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -1.6673   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532    0.0980    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -0.4118    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -0.0336   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    0.3584   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -1.0673    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -1.6632    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -1.0095   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    0.0142   -2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.6539    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    2.0589    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059    2.4297   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    1.8754   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502    0.2761    2.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    1.2730    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    1.8946   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329    1.3273   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83700

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.12
10 0.27
11 0.28
12 0.28
13 0.28
14 0.28
15 0.58
2 -0.38
3 -0.56
4 -0.56
5 -0.66
6 -0.56
7 0.3
8 0.3
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 3 5 7 8 11 12 rings
6 4 6 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000146F400000001

> <PUBCHEM_MMFF94_ENERGY>
37.578

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17691978055113982782
11086676 242 17907021677314230394
11640471 11 18059563719994625105
128993 33 18125183724991779001
13132413 78 18270122284510823176
13134695 92 18120642540078980774
13299463 15 13542188354246939455
13618510 140 18339643454967533349
13693222 7 18271810163291811861
14713325 29 16963547655112354524
14817 1 9833488827305230630
15775835 57 18272933851243212585
15852999 172 17897420982340915091
16945 1 18334292037443551574
17357990 137 17631185082188067371
17834069 17 18263939889103960687
18981168 100 18058749020454105427
20510252 161 17547001292229761350
20559304 39 17986961743305236603
20671657 1 18411422799638574974
21130352 189 18118962486227518198
21524375 3 18269562813085487334
21947302 44 18334576802665793741
22802520 49 15768956651896620759
230 275 18273215308950194944
23419403 2 17615932579715355680
23526113 38 17098043941025834599
23557571 272 15194985172923752207
25610 171 16973359748043499746
305870 269 18337947991215939970
31174 14 18189074026800195627
430814 3 18194423274980194070
549884 4 17560538255831224049
5845 1 15972742615311666710
6992083 37 17841698630651564791
81228 2 17257668135991061674

> <PUBCHEM_SHAPE_MULTIPOLES>
294.69
4.57
2.65
1.55
3.29
0.6
0.04
-1.28
0.79
-2.29
0.11
0.2
-0.1
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.423

> <PUBCHEM_SHAPE_VOLUME>
180.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010075: Morpholine, 4-[(4-morpholinylthio)thioxomethyl]-

Structure for CHEM010075: Morpholine, 4-[(4-morpholinylthio)thioxomethyl]-