ContaminantDB: Showing structure for CHEM060385: 2-Chlorobenzaldehyde 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazone

9581045
  -OEChem-09192608243D

26 27  0     0  0  0  0  0  0999 V2000
    4.7413    2.1829   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    2.5938    0.0010 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5868   -0.8843    0.0003 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -1.8833   -1.0844 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -1.8674    1.0900 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.0834   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252    1.5702   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    0.5741   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418    0.1753   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    0.0588   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.2875   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    1.4531    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -1.0744   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.5002    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -1.3079   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    0.9882   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -0.4251    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2331    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165   -1.7918    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954    1.7659    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -1.6894   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    2.0698   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    2.5388   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324   -0.0978    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -3.2974    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -2.5123    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 16  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 20  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9581045

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
14
32
13
38
23
33
10
24
37
16
30
6
35
36
21
18
8
29
34
17
7
20
19
22
15
9
26
25
3
2
27
28
4
12
11
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.09
11 0.46
12 -0.11
13 1.2
14 0.18
15 -0.15
16 0.3
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 0.15
21 0.15
22 0.06
23 0.4
24 0.15
25 0.15
26 0.15
3 -0.34
4 -0.34
5 -0.34
6 -0.57
7 -0.44
8 -0.49
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 7 donor
1 8 acceptor
3 6 7 11 cation
5 2 6 9 11 12 rings
6 10 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
009231F500000001

> <PUBCHEM_MMFF94_ENERGY>
34.3877

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410013239028429860
10616163 171 18340206293341397807
10835480 77 18408876347963082669
11405975 8 18340487742722508224
12107183 9 17691408512285659256
12596602 18 16558746853619007794
13167823 11 18411135805839729470
14251764 18 18131357427896349185
146900 427 17774443901346525464
15196674 1 18410856538391825890
15352361 1 18409730651148287113
15880784 105 18272937128392742298
17492 89 18340206280788935222
17834072 33 18410575089406627604
17844677 252 18412551989717583280
17857418 61 18412539911947364839
19141452 34 18264491689470403557
20261772 1 17989483035131816670
20281475 54 18411702058465246096
20403669 9 18341619204712115407
20645477 70 18411420579794461190
21065198 57 18267303136470852428
21267235 1 18412270515041163302
21673915 165 18410292510422985158
221490 88 18410015425203330120
23402539 116 17967812725899657252
23559900 14 18410847755099959368
239999 70 18273220781666971254
2871803 45 18187361025974920170
3004659 81 18260547797306525216
314194 84 18342175630282743943
3268164 11 16515682195688817653
4073 2 18186809080012327296
4214541 1 18338798905557196228
4325135 7 18409168844199797660
4921388 177 16733280009729056451
5104073 3 18341611482381951840
559249 180 18336542695281089709
5924683 9 18343862208669778293
633830 44 16733561411591569804
7495541 125 17989200460980906416
77779 3 18411137996342005448
7970288 3 18194963178773049631
9709674 26 18334582347378895858

> <PUBCHEM_SHAPE_MULTIPOLES>
359.97
13.93
2.66
0.68
0.14
0.16
0
-4.44
0
-0.22
0
-0.28
-0.15
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
749.04

> <PUBCHEM_SHAPE_VOLUME>
208.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060385: 2-Chlorobenzaldehyde 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazone

Structure for CHEM060385: 2-Chlorobenzaldehyde 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazone