ContaminantDB: Showing structure for CHEM043800: Azoluron

13370097
  -OEChem-10101915183D

31 32  0     0  0  0  0  0  0999 V2000
   -0.3401   -1.6096   -0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745    0.3330    0.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.2345    0.1478 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   -0.4372    0.1450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    0.5424    0.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -0.3694    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    1.7540    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -1.6703   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    2.5244   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -1.6599   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -0.4086    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    0.3351    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672    1.4129    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -0.9500   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    1.2056    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722   -1.1573   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472   -0.0794   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    2.1152    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386    1.9027    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -2.5249   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    1.2404    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    2.1806   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    3.5925   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    2.3982   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -2.4923   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243    1.5056    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897    2.4198    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853   -1.8352   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264    2.0447    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650   -2.1576   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4199   -0.2408   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13370097

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.14
11 0.69
12 0.12
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 0.31
20 0.15
21 0.37
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.49
30 0.15
31 0.15
4 -0.71
5 -0.55
6 -0.09
7 0.26
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 donor
1 4 acceptor
1 5 donor
5 2 4 6 8 10 rings
6 12 13 14 15 16 17 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>
7

> <PUBCHEM_CONFORMER_ID>
00CC02F100000001

> <PUBCHEM_MMFF94_ENERGY>
36.7971

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.495

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18333726906422366349
10937287 8 17322125867378124164
11287383 113 18334859441557588347
11405975 8 18409449154833987939
12107183 9 17691971457917473267
13081056 2 18408321068883873197
13167823 11 18412542102697443711
13675066 3 18040440979720961745
14528608 73 18339364166239732044
14774955 27 17969786474152952588
15196674 1 18411981369025885161
15239154 128 18411139134402778893
15342168 16 17969787573711812884
15961568 22 17603870056733264532
17834072 33 18412262856766152535
17844677 252 18410018710716330297
18186145 218 18113612370073469242
200 152 17989202625343716955
20645477 56 18115870690502442229
20645477 70 18343022151400061894
21065198 57 18410012100603406195
21267235 1 18341057345400786167
21503847 285 18259987063535421928
21709351 56 18410568453381384446
23402539 116 18271517629275428671
23402655 69 18272088301173846582
23559900 14 18271241625644305066
239999 70 18342742892906174294
245318 6 16955080268306052548
3004659 81 18413107234525549274
351380 180 18409446964274020651
3545911 37 18411420626400921320
4214541 1 18340486669138530185
474 4 17895758533808254068
5104073 3 18411138039238678499
5281201 14 18409449154934318500
542803 24 17748831795409647223
633830 44 18261106374709283379
67856867 119 18411694422350815744
7495541 125 17561074847786556427
77779 3 18412262831033297915
90127 26 18114469985175416505
9709674 26 18412269414928772407
9971528 1 17894351077140799092

> <PUBCHEM_SHAPE_MULTIPOLES>
324.06
12.24
2.08
0.67
5.13
0.66
0.04
1.49
0.21
-2.09
0.27
-0.17
0.14
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.287

> <PUBCHEM_SHAPE_VOLUME>
181.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043800: Azoluron

Structure for CHEM043800: Azoluron