ContaminantDB: Showing structure for CHEM017007: 3-Chlorobenzotrifluoride

7374
  -OEChem-10091912073D

15 15  0     0  0  0  0  0  0999 V2000
   -3.1552    1.7007   -0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -0.8384   -0.0019 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    0.9784   -1.0838 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    0.9737    1.0906 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -0.1499    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    0.8388   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   -1.4964    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    0.2315   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    0.4811   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -1.8541   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -0.8654   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    1.8874   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -2.2810    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -2.9025   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -1.1590   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7374

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.34
3 -0.34
4 -0.34
5 -0.14
6 -0.15
7 -0.15
8 1.16
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001CCE00000001

> <PUBCHEM_MMFF94_ENERGY>
16.955

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18195804064243135991
12716758 59 18413669119142516787
12932764 1 17988648552776421038
13380535 76 18338514115350821895
14325111 11 18410575071957635525
15775835 57 18408889503278396945
16945 1 18194682789905281639
193761 8 14447406768395297025
19973954 147 18340205309693504305
20645464 45 17917144013255868290
20653085 51 18262250953307310697
20871998 184 18127979800510218599
21028194 46 18341051830915628449
21040471 1 18410855451701796483
21524375 3 18267019462718344821
23235685 24 18337387128548150117
23552423 10 18259984902882178330
23559900 14 18201162062526959686
2748010 2 18411143498226630399
3248919 1 17968371355047238002
369184 2 18059854016802565291
5084963 1 18334857212147788610
81228 2 18193832867733554603

> <PUBCHEM_SHAPE_MULTIPOLES>
206.42
4.15
1.81
0.74
0.04
0.43
0
-1.69
0.01
-0.86
0
0.28
-0.16
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.198

> <PUBCHEM_SHAPE_VOLUME>
120.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017007: 3-Chlorobenzotrifluoride

Structure for CHEM017007: 3-Chlorobenzotrifluoride