ContaminantDB: Showing structure for CHEM060257: 3-(4-Methoxybenzyl)-2-thioxoimidazolidin-4-one

2726679
  -OEChem-09192605363D

28 29  0     0  0  0  0  0  0999 V2000
    2.4452   -2.6176   -0.1031 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    2.3804    0.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492   -0.3071   -0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    0.0423    0.4147 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055   -0.3783   -1.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555   -0.1193    1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    1.0549   -1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -0.1692    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    1.2719   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -0.9698   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773   -1.3924    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    1.0086    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -1.4387   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    0.9623    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938   -0.2614   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396    0.9335   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322    0.7232    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -1.0239    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    1.4535   -2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    1.4401   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -0.9046   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -2.3239    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9673    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -2.3956   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    1.9139    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273    1.6015   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1173    1.4080    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9210    0.7102   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2726679

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
12
5
6
2
8
10
4
7
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.38
10 0.5
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.28
2 -0.57
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.36
4 -0.42
5 -0.73
6 0.44
7 0.36
8 -0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
5 4 5 7 9 10 rings
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00299B1700000001

> <PUBCHEM_MMFF94_ENERGY>
41.6823

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17676481748791189213
12670546 177 18338504331557714559
13764800 53 15864364557346986217
14250199 8 18410017658085404329
15775835 57 17530681026131672652
16752209 62 16988567853555466371
16945 1 18412553119182751514
18186145 218 18408881841526232801
19862831 5 18408885122696513673
200 152 17632863022593905472
20361792 2 15410902863622983592
20369508 70 17274807052624575099
20523700 14 18410578417684567670
20645476 183 18340766026559694943
20645477 70 18060423529434399167
22646028 28 14620800396361791893
22802520 49 18335993033434386154
23402655 69 18410295808752114372
23557571 272 17531543086482670651
23559900 14 18342451556573204074
23598291 2 18057056700355166522
25 1 18260841392565082706
251288 83 10663811983844983700
2748010 2 17978801434307452674
3060560 45 18412826910774186470
3082319 5 18413394223939632946
4028521 119 18259703410836225637
42 15 10735882780976324381
5262128 65 17702410444845303220
633830 44 18040991796661018111
7364860 26 18341888593771836746
8988823 20 9655283818687642643
93112 12 18412547625787691255
9882013 296 11242260640771723445

> <PUBCHEM_SHAPE_MULTIPOLES>
311.42
7.73
2.11
1.08
5.96
0.44
0.06
-1.11
-3.61
-1.68
-0.03
-0.23
-0.1
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.111

> <PUBCHEM_SHAPE_VOLUME>
180.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060257: 3-(4-Methoxybenzyl)-2-thioxoimidazolidin-4-one

Structure for CHEM060257: 3-(4-Methoxybenzyl)-2-thioxoimidazolidin-4-one