ContaminantDB: Showing structure for CHEM012567: Benzene, (2-chloro-1,1-dimethylethyl)-

68191
  -OEChem-10091912193D

24 24  0     0  0  0  0  0  0999 V2000
   -1.8720    2.2377    0.4229 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -0.4642   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575   -0.2219   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    0.7908   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -1.6283   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.8864    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    0.1179   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -0.3568    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.3377   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.1369    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    0.2104    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991    0.6066   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    1.0655   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -2.5332   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -1.3875   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -1.8787   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442   -1.8313    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -0.1306    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -1.0459    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764    0.2256   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -0.6233    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.6089   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -0.2356    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    0.3818    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68191

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
3
4
7
8
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 -0.15
11 -0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.14
4 0.29
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 2 5 6 hydrophobe
6 3 7 8 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>
00010A5F00000001

> <PUBCHEM_MMFF94_ENERGY>
37.3113

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17917417701330413805
12423570 1 17985014649661328175
12716758 59 18130506340459214526
12897270 3 14261053394477768537
12932764 1 18201726175699132134
13024252 1 17894907455873287315
13380537 58 18272645718956144174
13764800 53 18268444463968762009
13839132 238 18057882450625317508
15775835 57 17968661514506265877
15906896 17 18333450920244950915
16945 1 18272649060467100102
19837323 101 18199757955322435553
21028194 46 18123472678983174465
21040471 1 18198901414125829893
21524375 3 18049720716110185337
21930827 45 18060136496912347473
22802520 49 17772489901179004708
23235687 12 17773886461397963184
23402539 116 17986929930598571989
23552423 10 15791728633183205842
25610 171 18342172267439779417
29004967 10 15698010677316021094
3248919 1 17967242113982938794
369184 2 18202275931112177978
5084963 1 17417523730529078078
63268167 104 16732975440570743716
8030462 33 18113893896690066246

> <PUBCHEM_SHAPE_MULTIPOLES>
228.24
3.84
1.53
1.43
1.35
0.58
0.13
0.56
0.1
-1.57
-0.08
0.23
-0.23
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.896

> <PUBCHEM_SHAPE_VOLUME>
133.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012567: Benzene, (2-chloro-1,1-dimethylethyl)-

Structure for CHEM012567: Benzene, (2-chloro-1,1-dimethylethyl)-