ContaminantDB: Showing structure for CHEM060397: 2-Iodo-N-[2-(trifluoromethyl)phenyl]benzamide

2818072
  -OEChem-09192608363D

29 30  0     0  0  0  0  0  0999 V2000
   -2.3111    0.7093   -2.8144 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -2.6465   -0.1771 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -2.2911    0.9897 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -2.1083   -1.1763 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    2.3249    0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    0.2472    0.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    0.6022    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -0.3790    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    1.9435    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.0092    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    0.4233    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    1.0893    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   -1.8286   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    2.3132    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    1.3368    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    0.1666   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    0.0393    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -0.4738   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160   -0.6012    1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477   -0.8578    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -0.7492    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    2.7613    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131   -0.7527   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.3611    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261    1.6251    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    0.2330    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323   -0.6856   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4090   -0.9003    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102   -1.3567    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2818072

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.15
11 0.09
12 0.54
13 1.16
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
4 -0.34
5 -0.57
6 -0.55
7 0.12
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 5 acceptor
1 6 donor
6 11 16 17 18 19 20 rings
6 7 8 9 10 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002B001800000001

> <PUBCHEM_MMFF94_ENERGY>
58.4908

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17677611956312801236
12107183 9 17696210109987449217
12166972 35 12396292690508408757
12236239 1 17561088037984433057
12553582 1 18130780166025402380
12596602 18 17274265083939803187
13140716 1 18125436664569603432
13224815 77 18410572890014041945
13583140 156 17169802657259279168
13862211 1 18339361865102748562
13911987 19 18191866953480528860
14386348 63 17967536796184440931
15375358 24 18040432226503811769
15375462 189 17918275363439481257
15635459 17 18260832600550802099
15961568 22 16298954293806215620
16752209 62 16056589946665290133
19433438 38 17895184498201110085
200 152 18343016714045162153
20279233 1 17822012029732618699
204376 136 18194683893912596728
20645477 70 18411691072043943527
20693207 138 18041847211853473591
21033650 10 15719954588369698860
221490 88 18337677399739208762
2255824 54 18200315553651939936
23402539 116 16153974850999017693
23557571 272 17312816074580740637
23559900 14 17240472585844053544
23598288 3 17631452272272791713
2871803 45 18409730655559461368
33824 294 18410013273213575490
469060 322 17680967889097043807
474229 33 18338237188776041960
6049 1 17968097473704621261
621550 34 18186799231436403261
633830 44 17987809642980390884
6913067 236 17969767760869095573
81228 2 17044563549827662128
9709674 26 18334861593220126611

> <PUBCHEM_SHAPE_MULTIPOLES>
390.85
8.84
2.33
1.68
1.78
0.79
-1.14
0.79
0.79
-2.55
-0.15
2.23
-0.32
1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.271

> <PUBCHEM_SHAPE_VOLUME>
223.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060397: 2-Iodo-N-[2-(trifluoromethyl)phenyl]benzamide

Structure for CHEM060397: 2-Iodo-N-[2-(trifluoromethyl)phenyl]benzamide