ContaminantDB: Showing structure for CHEM059883: 5-Thioxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolan-3-one

2823925
  -OEChem-09182623383D

23 24  0     0  0  0  0  0  0999 V2000
    1.3611   -2.7114   -0.8193 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188    0.0954    0.0900 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328   -1.6561   -0.5860 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -1.0766    1.5088 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804    1.8865    0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -0.0472   -0.0279 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -1.4311    0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840   -0.1883    0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651    0.5134   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -0.2769    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    0.2718   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    1.8526   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -1.3748   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029    0.7031    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    1.6110   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    2.4014   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -0.5727    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -1.2962    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    2.4914   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    2.0559   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    3.4415   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -2.2176   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -0.0078    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2823925

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.38
10 -0.15
11 -0.14
12 -0.15
13 0.5
14 0.69
15 -0.15
16 -0.15
17 1.16
18 0.15
19 0.15
2 -0.34
20 0.15
21 0.15
22 0.37
23 0.37
3 -0.34
4 -0.34
5 -0.57
6 -0.24
7 -0.43
8 -0.43
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
002B16F500000001

> <PUBCHEM_MMFF94_ENERGY>
53.9669

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.038

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338510825089530996
10618630 7 18335140890484946229
10967382 1 18266738180598444196
11132069 177 18342730849448188810
11471102 22 18411143545302296738
12032990 46 18334298668814936832
12553582 1 18336841878223566583
12730499 353 16745641514182241821
13296908 3 18335417958756652324
14115302 16 16950292823074259707
14178342 30 18054221034550931544
14251717 144 18341889740037727982
14252887 29 18336276699129332323
15219456 202 18340482266570334900
15375358 24 18335414664954501735
15375462 6 18410854335126331324
15501101 241 18412544340327873712
16945 1 18263931110074854205
17834074 16 18340768126507980356
19049666 15 18050848819060483044
19141452 34 18342176666087469007
19591789 44 16892600605756001020
200 152 17988630887997893469
20645477 70 18341606001782057647
20871998 184 18340202999085423949
20871998 22 18335148595983283757
21501502 16 18337112237867138948
221490 88 18338803291304367974
22802520 49 18194682562060953540
23388829 49 18339640165254414093
23402539 116 18261100885688234082
23419403 2 13925172418151707513
23463225 33 18408886247809114284
23557571 272 18188774933524810500
23559900 14 18264199228198996948
2748010 2 18337383859941024484
2871803 45 18335134254697391270
3084891 72 16682029238601130764
5104073 3 18338230449998774504
7364860 26 18264494047323150532
81228 2 18042978579443782645
8809292 202 18190745219759690106
9709674 26 18267863869941308159

> <PUBCHEM_SHAPE_MULTIPOLES>
311.07
6.58
2.57
0.84
0.75
0.21
0.07
1.7
1.26
-0.49
-0.6
0.23
0.13
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.113

> <PUBCHEM_SHAPE_VOLUME>
176.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM059883: 5-Thioxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolan-3-one

Structure for CHEM059883: 5-Thioxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolan-3-one