ContaminantDB: Showing structure for CHEM008168: Fenclorim

77338
  -OEChem-10091909253D

20 21  0     0  0  0  0  0  0999 V2000
    2.9859    2.6866   -0.2903 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9859   -2.6866    0.2907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8715    1.1979   -0.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -1.1980    0.1286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    0.0000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.0001   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    1.1046    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -1.1046   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    1.1046    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.1045   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594    0.0001    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202    1.1612   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -1.1612    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    0.0001    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    1.9766    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -1.9766   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053    1.9636    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057   -1.9635   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455    0.0001    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    0.0000    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77338

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 0.49
13 0.49
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
3 -0.62
4 -0.62
6 0.62
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
3 3 4 6 cation
6 3 4 6 12 13 14 rings
6 5 7 8 9 10 11 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>
1

> <PUBCHEM_CONFORMER_ID>
00012E1A00000002

> <PUBCHEM_MMFF94_ENERGY>
34.6078

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18410860962203184424
10608611 8 18335698343112662037
10980938 120 18410012160717098080
11471102 20 18408318869675800070
11769659 78 18341887463963575767
12251169 10 18341047423936434290
12346645 44 18267585886852266532
12553582 1 18047748196455563698
12932764 1 17458618978471284003
13380535 76 18190178078097464642
14144814 61 18413108338242466995
14325111 11 18411983580812879185
15279307 12 18270118040598137198
15375462 189 18201444726608211779
15442244 35 18268149755828202632
15536298 74 18343864416108830086
15669948 3 17774718779100202663
15775835 57 18342464789051295445
16945 1 18408603656283253356
18186145 218 17603864481780609099
19422 9 18342176657128366651
201361 129 18411705417240233440
20559304 39 18413387627128290296
20645477 70 18335976506769827343
20671657 1 18410579500369507278
20871998 22 18124595272002783846
21267235 1 18412835680833900783
21499 59 18118683459630138364
21501502 16 18342458144931658085
21501925 9 18339349782578951898
21524375 3 18197780118825199508
221490 88 18335993037845833002
22445834 79 18411419484008270347
2255824 54 18408606950760929494
22854114 111 18410014368203739656
22959321 4 18410012126462841843
23402655 69 18411698777278881309
23463225 33 18341331098041934567
23552423 10 18410855481608299031
23557571 272 14189570824068408521
23559900 14 18342448219035637314
25610 137 18266744773695035843
3071541 12 18410016554848287660
3071541 37 18261117408944250324
3312278 4 18268712899450823523
474 4 18116716407474074500
5104073 3 18412265025977890915
57096353 35 18198901603241619421
603831 33 18058156418246809727
6992083 37 17838348384277090440
7364860 26 18413107260485146498
74978 22 18410857629250378023
84936 182 18200312250959330688
9709674 26 18410296925602275947
9939556 21 18342174445040640279
9981440 41 18049153668742023312

> <PUBCHEM_SHAPE_MULTIPOLES>
281.89
6.78
2.47
0.7
3.01
0
0
0
0
-3.09
0
0.13
0
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.247

> <PUBCHEM_SHAPE_VOLUME>
160.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008168: Fenclorim

Structure for CHEM008168: Fenclorim