ContaminantDB: Showing structure for CHEM008042: Dicapthon

17168
  -OEChem-10091912513D

26 26  0     0  0  0  0  0  0999 V2000
   -0.3086    3.0716   -0.2742 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -0.7432    2.1446 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -0.2891    0.2497 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    0.6299   -0.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    0.5628   -0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -1.5213   -0.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703   -1.6655    0.1597 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8181    0.4836    0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006   -0.4678    0.1010 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1030    0.3828   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    1.4256   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -0.9398   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147   -0.1801   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799    1.1436   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -1.2218   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    1.8975    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -2.5687   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.7790   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    1.9702   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -2.2647   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0367    2.2976   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    1.9237    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766    2.5143   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   -3.1288   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -3.2433    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -2.1634   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
17168

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
22
20
6
7
4
15
18
9
16
10
11
25
14
17
24
21
12
5
19
23
8
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.08
11 0.18
12 -0.15
13 0.13
14 -0.15
15 -0.15
16 0.28
17 0.28
18 0.15
19 0.15
2 -0.68
20 0.15
3 1.49
4 -0.35
5 -0.55
6 -0.55
7 -0.52
8 -0.52
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 acceptor
1 7 anion
1 8 acceptor
6 10 11 12 13 14 15 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>
1

> <PUBCHEM_CONFORMER_ID>
0000431000000001

> <PUBCHEM_MMFF94_ENERGY>
40.4988

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18409451358062585207
12032990 46 18410017615531253439
12932764 1 17459753610157454756
13296908 3 18410291372056016350
13955234 65 18272652355408980794
14178342 30 17830435208014230722
14252887 29 18409456911529139034
14787075 74 18042969959243719120
15196674 1 18411421700443451735
15375462 189 18113611322054087073
15375462 6 18412547587507460740
15536298 74 18412829066504974846
16945 1 17845355769396667545
17804303 29 18197505013068535830
18186145 218 17822008679389323199
20281475 54 18202557393409721783
20510252 161 18340768143814917985
20645477 70 18342458106061272678
20871998 22 18410859858301442501
21618674 68 18411138039344211788
23402539 116 18341887515566188389
23557571 272 18113334185379610252
23558518 356 18190470354885737264
23559900 14 18268707212866566590
2748010 2 18338787923410047797
31174 14 17489012808562718872
3286 77 17131545042406052442
34934 24 18337387252928030996
474 4 17459194156576788852
5104073 3 18411422786943551859
5374978 207 18335697230599782648
7364860 26 18123471841216852701
81228 2 18188501167882929640
9709674 26 18408328804004162554

> <PUBCHEM_SHAPE_MULTIPOLES>
325.09
8.29
2.59
1.02
3.05
1.03
-0.6
-2.21
-0.44
-1.25
0.46
-1.09
-0.37
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.21

> <PUBCHEM_SHAPE_VOLUME>
200.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008042: Dicapthon

Structure for CHEM008042: Dicapthon