ContaminantDB: Showing structure for CHEM008161: Methabenzthiazuron [decomposition product]

29216
  -OEChem-10091909253D

26 27  0     0  0  0  0  0  0999 V2000
    0.6060   -1.9200    0.0041 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -0.2441   -0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -0.9577   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    0.5908   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    1.3733    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142   -0.7968    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.5035   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   -0.6158    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957   -1.0483    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    1.5887   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -2.3933    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787    0.0446   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    0.0435    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    1.3457   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709    2.4859    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -2.0624    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    2.6101   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -2.8856    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -2.8906   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696   -2.4599    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -0.1291    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    2.1824   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    1.5994    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    2.5634    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575    2.3195   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    3.3993   -0.2253 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 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  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 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29216

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 -0.15
11 0.3
12 0.69
13 -0.15
14 -0.15
15 0.3
16 0.15
17 0.15
2 -0.57
21 0.15
22 0.15
23 0.37
3 -0.42
4 -0.57
5 -0.73
6 0.04
7 0.23
8 0.44
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000722000000001

> <PUBCHEM_MMFF94_ENERGY>
37.9858

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.368

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411979186955892336
10922523 26 18272938240900165062
10967382 1 18410573972504030022
11132069 177 18409442622267845128
11471102 20 18410570691365326334
12173636 292 18411695517203349599
12251169 10 18335138704299035238
12500047 106 18411975836770514744
12932764 1 17416965204508126582
13380535 76 18411136935173911983
14144814 61 18409448068106943984
14325111 11 18410855503425974884
14415576 193 18410296912954140476
14897335 6 18411696582291870127
15196674 1 18410856521069707300
15442244 35 18337951169491829954
15536298 74 18342458153785473214
15775835 57 18341054102631561618
16945 1 18338797818972512450
17802600 8 18411976975037211369
17834072 32 18266741281860874021
18186145 218 18130519590786607632
20510252 161 18269559501565449571
20645477 70 18272654528356672374
21267235 1 18410583880935825962
21501502 16 18408318908620746838
21524375 3 18411981364472701827
23402539 116 18341604945816091367
23402655 69 18343012260295828317
23463225 33 18407758136315899926
23559900 14 18272651196004998874
25 1 18337108960648667702
2748010 2 18411704322076210158
335352 9 18194401078847768958
4028521 119 18261382348138628933
4214541 1 18410856546849989124
474 4 17314235642950495044
5104073 3 18409448055259076616
58051976 378 18341048618079644230
6430166 295 18410290272744920032
69090 78 18342173388579178711
7364860 26 18268711619477190558
7832392 63 18410291389520735052
8809292 202 18334861657433977274
93112 12 18411138060576292614
9709674 26 18341618109163307959

> <PUBCHEM_SHAPE_MULTIPOLES>
291.73
7.43
2.39
0.6
0.22
0.11
0
2.37
0
1.55
-0.01
-0.06
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.695

> <PUBCHEM_SHAPE_VOLUME>
168.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008161: Methabenzthiazuron [decomposition product]

Structure for CHEM008161: Methabenzthiazuron [decomposition product]