ContaminantDB: Showing structure for CHEM056751: 2-Chloro-1-fluoro-4-(prop-2-en-1-yl)benzene

2757597
  -OEChem-09162621503D

19 19  0     0  0  0  0  0  0999 V2000
    2.2491    2.2716    0.0728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -0.4538   -0.4856 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -0.3473    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -0.3157    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    0.8370    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -1.5621    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    0.8066    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -1.5924   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -0.4081   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823   -0.1416   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    0.9058   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -1.2478    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    0.4763    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    1.7836    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -2.4920    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -2.5379   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -0.9304   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029    0.9653   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540    1.7167    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
2757597

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
7
3
12
9
5
14
8
2
4
11
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.29
11 -0.3
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.19
3 -0.14
4 0.28
5 -0.15
6 -0.15
7 0.18
8 -0.15
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
6 3 5 6 7 8 9 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>
002A13DD00000001

> <PUBCHEM_MMFF94_ENERGY>
17.9762

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18337388369630239773
10608611 8 18334292093705530629
11206711 2 18266471918327590724
11401426 45 18342450418269876218
12897270 3 18411418397608124895
12932764 1 18040157331422455243
13380535 76 18197212762076680720
13922767 16 18410285917706091304
14325111 11 18338234976609291585
14897335 6 18198901607594673432
14911166 2 18411990143628376846
14993402 34 18059858337592484310
15219456 202 18334580191373917465
15279308 100 18335425715657486604
16945 1 18341061739189091018
18186145 218 18271253793180919145
20201158 50 18337391548011442903
20606313 2 18410289177380423653
20653085 51 18408604781833807817
20715346 28 18115598182652151809
21040471 1 18124319573482188696
23402655 69 18267856208468796869
25 1 18262237716539851239
2748010 2 18124328348053083426
63268167 104 18272374212725258113

> <PUBCHEM_SHAPE_MULTIPOLES>
220.97
5.24
1.85
0.78
3.62
0.42
-0.03
1.69
1.28
-1.26
0.03
0.25
0.01
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
445.808

> <PUBCHEM_SHAPE_VOLUME>
130.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056751: 2-Chloro-1-fluoro-4-(prop-2-en-1-yl)benzene

Structure for CHEM056751: 2-Chloro-1-fluoro-4-(prop-2-en-1-yl)benzene