ContaminantDB: Showing structure for CHEM044320: 5-(4-hydroxyphenyl)imidazolidine-2,4-dione

94233
  -OEChem-10101915413D

22 23  0     1  0  0  0  0  0999 V2000
   -1.4275   -2.2091    0.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311    1.7172   -0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    0.5728    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    0.7305   -0.9530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825   -0.3312    0.6986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -0.4849   -0.7883 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4497   -0.2051   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -1.1406    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    0.8083   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -0.6989   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    0.5500    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.4376   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    0.8113    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.3175    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -1.0864   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    1.4392   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -0.5420    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559   -1.2887   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    0.9465    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -0.8280   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    1.4004    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    0.1560   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94233

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
16 0.37
17 0.37
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.45
3 -0.53
4 -0.73
5 -0.49
6 0.5
7 -0.14
8 0.57
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0001701900000001

> <PUBCHEM_MMFF94_ENERGY>
30.7403

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.593

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18272649073384007872
11031198 65 17775007885906789516
11471102 20 17561362846960968812
12251169 10 18114463447844652268
124424 183 18272928311051671570
12500047 106 18407755937118714018
13024252 1 13045932508988231191
13581323 91 17821447975608767570
13764800 53 18335711520161782681
15219456 202 18272656735753123142
15279308 16 18202002131299969604
15653759 3 18410857698080455754
15775835 57 18040432161847284705
16945 1 17967814946328976311
17844478 74 18271817859809844377
18186145 218 18199759046112065173
19026448 5 17821727282333739076
19049666 15 18198637552662495383
19422 9 16660373600861366258
200 152 16343695573781819215
20201158 50 17989208122743366292
20279233 1 18272373074669694318
20645464 45 18411699893848759903
20645477 70 17274546425703930286
20653085 51 17632294549745220601
20715346 28 18131080362917517774
21501502 16 18044383952603213052
22112679 90 17168152285636214231
23402539 116 18337661018987247199
23402655 69 17059770018978519125
23493267 7 18411700993682056978
23500284 214 18342181037921142745
23559900 14 18339087000022587102
25 1 18058453101739703189
276578 36 17969507013362299019
3248919 1 18261391191154538046
528886 8 17203320113737699550
63268167 104 16630528436036464974
69090 78 18060415833428095591
77492 1 16588031237633217910
81228 2 18117281561141214675

> <PUBCHEM_SHAPE_MULTIPOLES>
260.54
6.07
1.41
1.1
1.72
0.19
0.02
-2.1
-0.36
-0.82
-0.24
0.02
0.21
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.482

> <PUBCHEM_SHAPE_VOLUME>
143.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044320: 5-(4-hydroxyphenyl)imidazolidine-2,4-dione

Structure for CHEM044320: 5-(4-hydroxyphenyl)imidazolidine-2,4-dione