ContaminantDB: Showing structure for CHEM042679: Bentazon-8-Hydroxy

92362
  -OEChem-10101914403D

29 30  0     0  0  0  0  0  0999 V2000
   -0.9942   -1.6287    0.1447 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -2.5979   -0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -1.7522    1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084    2.2676   -0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -1.8000   -0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -0.0350   -0.2144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -1.5510   -0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    0.1502   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    1.1189   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    0.8573   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -0.4167   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    1.2167   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106    0.5339    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -0.5823   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    1.9460    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    0.5059    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.7676    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -0.7823   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -1.7393   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    1.1119   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    2.2392   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    1.1130   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -0.2526    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928    0.6839    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    1.4578    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    2.9470    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313    0.3791    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.6176    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -2.4442   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92362

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.58
10 0.09
11 0.2
14 0.08
15 -0.15
16 -0.15
17 -0.15
19 0.42
2 -0.65
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.65
4 -0.57
5 -0.53
6 -0.73
7 -0.76
8 0.36
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 donor
1 7 donor
3 8 12 13 hydrophobe
6 1 6 7 9 10 11 rings
6 10 11 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>
000168CA00000002

> <PUBCHEM_MMFF94_ENERGY>
53.7799

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338512053344630604
10922523 26 18261111897847172685
10967382 1 18411980260760922468
11132069 177 18411972585701908776
11471102 20 18340763758542350540
11578080 2 16554796450591222819
11680986 33 18411983581065911394
12382932 28 18339359789694431072
12390115 104 17767135563611135576
12491281 212 18272377506975678145
12730499 353 17971459716719222069
13140716 1 18411420652260454682
13380535 21 18339089301396901300
13380535 76 18411693305379405948
13464514 151 17684639940443936389
13583140 156 16950830479696554849
13897977 150 18341328989191880188
15219456 202 18410012164895858448
15309172 13 18411986827908245457
15442244 35 18341895169203411602
16945 1 18340765944722629286
18186145 218 18343024354528068717
20201158 50 18413106156430670588
20511035 2 18338242685949026622
20588541 1 18411419531358496548
20645476 183 17167874044827918802
20645477 70 18340758235319708341
21501502 16 18267302208694177718
23184049 59 18339654368769225721
2334 1 18195245752653836718
23402539 116 18270386205449851724
23419403 2 13279959122021883053
23493267 7 17168428138854324297
23559900 14 18413665812840566576
25 1 18337103454490194309
2748010 2 18267871755601353806
598444 67 18114191812922977011
63268167 104 18341892991560027649
6333449 129 18340766056428708679
69090 78 18341046402209004031
81228 2 17899979623350644731
8809292 202 18334860536863938986
9709674 26 18411698824502299070

> <PUBCHEM_SHAPE_MULTIPOLES>
320.26
5.85
2.47
0.96
0.33
0.59
-0.21
-1.18
0.01
0.04
0.11
-0.73
0.09
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.883

> <PUBCHEM_SHAPE_VOLUME>
181.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042679: Bentazon-8-Hydroxy

Structure for CHEM042679: Bentazon-8-Hydroxy