ContaminantDB: Showing structure for CHEM044427: 4-tert-butylcyclohexyl chloroformate

170608
  -OEChem-10101915463D

33 33  0     0  0  0  0  0  0999 V2000
    4.8479    0.1788    1.0048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -0.7701    0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    0.9736   -1.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -0.0990    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258    0.2034    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -1.3680   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    1.0971    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -1.6599    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.7983    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -0.4669   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    1.4528    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    0.4570   -1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -0.9907    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    0.1937   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -0.2785    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -1.2871   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -2.2460    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    1.9808    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    1.3724   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -1.9263    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -2.5399   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    1.6699    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322    0.6867    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -0.3152   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410    2.3740    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    1.5875    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995    1.3693    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -0.4058   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    1.3270   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879    0.6732   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518   -1.2965    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774   -0.7293    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -1.8599   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170608

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.21
10 0.28
14 0.93
2 -0.43
3 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
4 5 11 12 13 hydrophobe
6 4 6 7 8 9 10 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>
00029A7000000001

> <PUBCHEM_MMFF94_ENERGY>
37.9462

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342457041088152774
11401426 45 18272925020668976824
12346645 44 18200596899710501355
124424 183 16298381353404934565
12670546 56 16370995321875316892
13214271 11 18343302548603289909
13380535 76 18411419514173579974
13675066 3 18261106383631423642
14144814 61 18342177747659449048
14289901 80 16153714249067616736
14325111 11 18411985732406735275
14897335 6 18413385432500560046
15536298 74 18200597986596112190
15775835 57 18343305825420639653
16945 1 18131625695057476495
17846911 113 18343016692633323952
18186145 218 18262806163808954966
19026448 4 16153709803760446258
19026448 5 16587745347577761390
200 152 18272360997859981087
20112054 60 18342739624045256041
20279233 1 17418097641750761294
20645477 56 17846216700202570698
22485316 2 15985104093977742796
23402539 116 17989199326961742868
23402655 69 17632577106647663937
23559900 14 18201723960139449398
265663 24 17313099769860149802
2748010 2 17983007044613738707
5104073 3 18341897342272377930
57812782 119 14562533989608662103
633830 44 18200881681754014326
7364860 26 18128537059911748742

> <PUBCHEM_SHAPE_MULTIPOLES>
278.24
8.35
1.44
1.01
5.66
0.2
0.2
-1.49
-0.97
-0.64
-0.1
-0.11
-0.19
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.55

> <PUBCHEM_SHAPE_VOLUME>
170.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044427: 4-tert-butylcyclohexyl chloroformate

Structure for CHEM044427: 4-tert-butylcyclohexyl chloroformate