ContaminantDB: Showing structure for CHEM044873: 3-(2,4-dichlorophenyl)-6-fluoroquinazoline-2,4(1H,3H)-dione

4021277
  -OEChem-10101916013D

28 30  0     0  0  0  0  0  0999 V2000
   -1.7132    0.0838    2.5851 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580   -0.8877   -0.2857 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -1.9622    0.0673 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -1.8985   -0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    2.7043   -0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475    0.3767   -0.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    1.9792   -0.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972   -0.3574   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    0.9779   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -0.7080   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    0.0687   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    1.7441   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -1.3562   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275    1.3302   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -0.0828    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -0.0718   -1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271   -1.0063    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    0.3354   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -0.3791    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590   -0.3682   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774   -0.5219   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    2.9450   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096   -2.4092    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    2.3733   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461    0.0460   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544    0.6057   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958   -0.4996    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2474   -0.4765   -2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4021277

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.54
11 0.12
12 0.69
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 0.19
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.18
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.19
4 -0.57
5 -0.57
6 -0.24
7 -0.55
8 0.09
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 7 donor
6 11 15 16 19 20 21 rings
6 6 7 8 9 10 12 rings
6 8 9 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
003D5C1D00000001

> <PUBCHEM_MMFF94_ENERGY>
74.5947

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17603871082929097946
11471102 20 18408322215792979172
11578080 2 12398531433701233551
11796584 16 16805040739500543586
12236239 1 17846781827888929951
13140716 1 18050845821706502360
13533116 47 17988924474756245274
13544653 18 18334298660393989292
13760787 5 18410857668063209540
13862211 1 18410290281572582238
14289901 80 15985114019694532478
14386348 63 17894633677351273283
15196674 1 18410572855876077084
15848702 151 17988932128102987574
16945 1 18410016576360261812
17349148 13 18131073744304466062
17357779 13 18334003982519168436
17862501 102 17704073996973497778
1813 80 18272102577576892036
18222031 100 18342739611302778802
200 152 18343299271390216745
20028762 73 18201997728980584782
20645477 70 18334293158883871830
21267235 1 18411985737261112334
221357 26 18259976085852247421
23175994 123 18041000656872783301
23184049 59 18413111683932235366
23402539 116 18341890762297817247
23557571 272 14548474538904010841
23559900 14 16805327712446751438
26918003 58 17967813859934241952
2871803 45 18186518783130566234
3286 77 17489581264701136968
34797466 226 16298396772438040134
465052 167 18412830208792475327
474 4 17700122485676066808
5104073 3 18268702828090216280
5283173 99 17969212357300346989
602551 16 15195275477899478278
77492 1 17703235108715198125

> <PUBCHEM_SHAPE_MULTIPOLES>
406.94
10.79
1.82
1.28
1.98
0.61
-0.76
-4.34
1.02
-1.67
0.14
1.56
0.01
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.977

> <PUBCHEM_SHAPE_VOLUME>
223.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044873: 3-(2,4-dichlorophenyl)-6-fluoroquinazoline-2,4(1H,3H)-dione

Structure for CHEM044873: 3-(2,4-dichlorophenyl)-6-fluoroquinazoline-2,4(1H,3H)-dione