ContaminantDB: Showing structure for CHEM064012: Butane, 1-chloro-4-iodo-

82527
  -OEChem-09222601463D

14 13  0     0  0  0  0  0  0999 V2000
    3.3483   -0.7084    0.1739 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -1.1806   -0.2535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -0.0023    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    0.9131   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    0.5602   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    0.4179    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   -1.0051   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556   -0.1101    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    1.9161    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525    1.0182   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    0.6522   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844    1.5633    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    0.3380    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    1.1125    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82527

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
16
4
8
18
2
14
15
3
13
7
6
5
12
11
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.19
2 -0.29
5 0.19
6 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0001425F00000001

> <PUBCHEM_MMFF94_ENERGY>
0.8209

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 10159696923654563322
10857977 72 17346876766891277152
12932764 1 18187366489389513896
14325111 11 18410856551477168376
14390081 3 8646763391911414398
177051 138 18343863320818673966
18342897 69 18411417267920962914
20211469 26 18059567005734284039
20651381 32 14562805530726943890
21293036 1 14996290227339140250
23552423 10 18187367648793190062
29004967 10 16415487046981841136
3248919 1 17632582625786062868
5460574 1 10519978258335703112

> <PUBCHEM_SHAPE_MULTIPOLES>
137.28
5.56
1.21
0.74
2.31
0.23
-0.02
2.02
-0.19
-0.4
0.08
0.1
0.02
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
209.332

> <PUBCHEM_SHAPE_VOLUME>
102.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064012: Butane, 1-chloro-4-iodo-

Structure for CHEM064012: Butane, 1-chloro-4-iodo-