ContaminantDB: Showing structure for CHEM045056: Methyl, 3-Trifluoromethylbenzoate

520213
  -OEChem-10101916083D

21 21  0     0  0  0  0  0  0999 V2000
    3.6598   -0.0558   -0.0605 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482   -1.3984    1.2301 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540   -1.6436   -0.9286 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -1.2745   -0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    0.6161    0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    0.2097   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.5428    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -0.3097    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    1.5815   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    1.9145   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    2.4339   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.7011    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    0.0019    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042   -1.9173   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -1.3803    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.0049   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    2.5923   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144    3.5018   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -2.0046    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -2.9201   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318   -1.3585   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 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
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520213

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.34
10 -0.15
11 -0.15
12 1.16
13 0.63
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.34
3 -0.34
4 -0.43
5 -0.57
6 -0.14
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 acceptor
6 6 7 8 9 10 11 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>
0007F01500000001

> <PUBCHEM_MMFF94_ENERGY>
30.8247

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18411415141927981995
11806522 49 18266456696931552636
12251169 10 18272097080282321489
12553582 1 18335702710957213107
12932764 1 17967811635236192909
14128692 85 18410578400393941549
14251717 144 18265048231078885404
14252887 29 18343029895120426074
15375462 189 18259988162651255331
15442244 35 18412268341808953441
15477762 27 18338796852704993839
15757776 16 18262512705920876574
16945 1 18195243321581235693
17990270 104 18340210785908571591
20559304 39 18198344159446788017
20645477 70 18194114338589670207
20871998 184 18200308801767775740
20871998 22 18341619195858144294
21501502 16 18338804523754078165
21501925 9 18340195410004656321
2255824 54 18190184674761179261
23402539 116 18335132073460542790
23463225 33 18411984680387635215
23552423 10 18262241143765764317
23559900 14 18124308308347713950
2748010 2 18409157805717290765
449060 23 18411985728074942222
5902787 121 18335133211078237331
6338986 31 18263347153478527683
6992083 37 18270135525869006641
7364860 26 18126565853931030897
81228 2 18192153685322726848

> <PUBCHEM_SHAPE_MULTIPOLES>
254.55
5.61
2.26
0.75
2.33
0.6
-0.05
-3.5
-0.08
-0.04
0.22
-0.16
-0.17
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.511

> <PUBCHEM_SHAPE_VOLUME>
145

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045056: Methyl, 3-Trifluoromethylbenzoate

Structure for CHEM045056: Methyl, 3-Trifluoromethylbenzoate