ContaminantDB: Showing structure for CHEM045829: Benzthiazuron

16007
  -OEChem-10101916423D

23 24  0     0  0  0  0  0  0999 V2000
    0.5185   -1.8719    0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    1.3998   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814    0.6700    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -0.7643    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -0.4652   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    0.4991    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -0.5032    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -1.1644   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.5279    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -0.1273   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843    1.2020   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060    0.1771   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4047    0.2504   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -2.2000   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173    2.5698    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040   -1.7486   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2529   -0.3645   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    1.9953   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -1.4791    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136    1.1782   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704    0.4808    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697   -0.3900   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16007

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
7
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 0.69
14 0.3
15 0.15
16 0.15
17 0.37
18 0.15
19 0.15
2 -0.57
20 0.37
3 -0.57
4 -0.49
5 -0.73
6 0.04
7 0.23
8 0.44
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00003E8700000001

> <PUBCHEM_MMFF94_ENERGY>
22.3349

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.49

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408601444132795205
11471102 20 18410854360975301678
12346645 6 18342177760966551998
13081056 2 18410293609786848493
13380535 76 18410013251491312618
13922767 16 18412542119982392312
14251717 144 18411981343003107670
14325111 11 18410573998236832576
14415576 193 18410295800267460452
14897335 6 18340767134634473878
14911166 2 18412272735676386094
15196674 1 18410573942254856997
15442244 35 18123753054331888106
17802600 8 18410570678216888081
17834072 33 18272928358486352527
18186145 218 18410291402347530422
18522853 276 18343019982446631249
200 152 18202278105103906647
20279233 1 17822298980856117187
20606313 2 18411982464205641868
20645477 70 18341332201748673343
21267235 1 18411708659798091126
212847 35 18412826901947076176
22854114 59 18334858320565771137
23402539 116 18201712964506252589
23402655 69 18342734092496598549
23557571 272 17095522834394259783
3545911 37 18409168826713706703
366044 4 18410292536034604906
4047638 21 18410576201745005010
42 15 18333450936844389411
4990 188 17917438626479606262
5104073 3 18410012148058901051
522135 26 18409730655765124750
69090 78 18342454867729569847
77779 3 18411139130218224103
9999458 23 17894632573987978302

> <PUBCHEM_SHAPE_MULTIPOLES>
271.15
9.18
1.58
0.6
9.69
0.14
0
-1.73
0
-0.91
0
-0.06
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.135

> <PUBCHEM_SHAPE_VOLUME>
155.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045829: Benzthiazuron

Structure for CHEM045829: Benzthiazuron