ContaminantDB: Showing structure for CHEM059155: Benzamide, p-chloro-N-(2-(p-hydroxyphenyl)ethyl)-

198234
  -OEChem-09182610443D

33 34  0     0  0  0  0  0  0999 V2000
    5.3642    2.6037    0.1653 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -2.6924   -0.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057    2.9503    0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   -1.4733    0.7068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908   -2.1858   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -2.4263    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -0.8119   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389   -0.6206    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    0.2339   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -1.6702   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -0.6283   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    0.6492    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100    1.5038   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467    1.7116   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -0.9446   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551    0.6877    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    0.0549   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.6873    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    1.3709    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -2.3244   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -2.9481   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694   -2.3402    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   -3.4382    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -0.6542    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843   -1.4412    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548    0.0835   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963    0.7980    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    2.3271   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -1.9643   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    0.9841    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725   -0.2063   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    2.7098    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829    2.9113    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
198234

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
7
4
20
25
22
6
11
21
5
24
2
8
12
3
19
9
16
15
10
14
13
23
26
28
27
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.54
11 0.09
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.57
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.73
5 0.14
6 0.3
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 4 donor
6 11 15 16 17 18 19 rings
6 7 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0003065A00000001

> <PUBCHEM_MMFF94_ENERGY>
43.9821

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18260821558532788381
10646746 165 18408604794750462118
11615756 256 18335422412885710276
12107183 9 18190164721097789074
12596602 18 16443902915821833672
12633257 1 18262504889016951440
13464514 151 18410577241106413890
14123255 352 18408318899740707516
14123255 52 18410291372319675899
14251764 38 18264771145991904484
14251764 75 18198633129437726345
15196674 1 18410292510180021736
15295992 7 17969796176288882571
17834072 32 18409729543094437901
18186145 218 18202007650728681266
21279426 13 18342464738371193524
21652331 79 18335701667422188531
21864079 5 18409724037130850867
22182937 141 18410016546047369715
23227448 37 18412544344765090647
23402655 69 18202284732043402020
23559900 14 18271524209424217554
23845131 108 18042407942110669387
25 1 18411697651865548206
27216 239 18333454248812885539
5104073 3 18259984851194501794
633830 44 18412538791340728686
7064713 232 18259707795692107469
7808743 9 18410008883446035440
9981440 41 18336260240714882402

> <PUBCHEM_SHAPE_MULTIPOLES>
376.16
10.94
3.17
0.83
4.52
0.2
-0.03
8.5
0.62
-0.64
-0.01
-0.32
-0.07
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.137

> <PUBCHEM_SHAPE_VOLUME>
212.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM059155: Benzamide, p-chloro-N-(2-(p-hydroxyphenyl)ethyl)-

Structure for CHEM059155: Benzamide, p-chloro-N-(2-(p-hydroxyphenyl)ethyl)-