ContaminantDB: Showing structure for CHEM043107: 2(3H)-Thiazolethione, 4-(4-pyridinyl)-

22392870
  -OEChem-10101914543D

18 19  0     0  0  0  0  0  0999 V2000
    2.9543   -1.3608    0.2882 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173    1.3963   -0.3407 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    0.6978   -0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    0.3399   -0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -0.3247    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -0.0956    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192   -1.4959    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915   -1.1207   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    1.1469    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    0.3593   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -0.8542   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    1.3118    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    1.6382   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -2.4351    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364   -2.1045   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    1.9759    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -1.6189   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    2.2606    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22392870

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.24
10 0.58
11 0.16
12 0.16
13 0.37
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.38
3 -0.54
4 -0.62
5 0.08
6 0.03
7 -0.05
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0155B02600000001

> <PUBCHEM_MMFF94_ENERGY>
29.2179

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336543828678072532
12162725 195 18411135805723743450
12346645 44 18409449210916443180
12932764 1 17531805745017681742
13380535 76 18334295409462546290
14144814 61 18410855438663920418
14325111 11 18410856546812922984
14897335 6 18409447003297971786
15442244 35 18122906430531533322
15536298 74 18341613694564187670
15669948 3 18131343146154481783
15775835 57 18411986862046574020
16945 1 18270390715155014747
170605 34 18334014995252827050
18186145 218 18114181904417639662
19422 9 18341613689636399502
20279233 1 15647050469109630018
20645477 70 18338231570447531703
20871998 184 17988644142404469983
21501502 16 18412260605987128458
21524375 3 18262798588024506888
2255824 54 18187366481105930874
23402539 116 18271517697441017598
23402655 69 18411978031530588173
23463225 33 18339077069208917794
23552423 10 18337106752940895795
23559900 14 18058162835339756842
25610 137 18337113470401329755
3248919 1 17631732660184452303
3312278 4 18339080496708799707
474 4 17968100884267616660
4990 188 18130801053247668972
5104073 3 18409730642595328747
57096353 35 18340482369459503510
7364860 26 18342176610105376470

> <PUBCHEM_SHAPE_MULTIPOLES>
244.69
6.83
1.67
0.69
1.51
0.06
0
-1.78
0.56
0.62
-0.07
0.03
0.01
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.438

> <PUBCHEM_SHAPE_VOLUME>
143.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043107: 2(3H)-Thiazolethione, 4-(4-pyridinyl)-

Structure for CHEM043107: 2(3H)-Thiazolethione, 4-(4-pyridinyl)-