ContaminantDB: Showing structure for CHEM022594: N-acetyl zonisamide

10467478
  -OEChem-10191918173D

27 28  0     0  0  0  0  0  0999 V2000
    1.7364   -0.7438   -0.7905 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -1.8299    0.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.3001   -1.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -2.1428   -1.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    1.7583    0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -0.4353   -0.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -1.9690    0.7365 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -0.5299    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -0.7464    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    0.2087    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.5300    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201    1.5839   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -0.0002   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692    2.1515   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306    1.3721   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.7860    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369    0.7668    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   -1.2415    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    0.4826    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270    2.2006   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -1.2287   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -0.6117   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    3.2154   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843    1.8417   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412    0.5740   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -0.0120    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    1.7347    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10467478

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
30
17
39
68
65
7
9
42
67
56
52
19
70
66
51
36
29
53
11
73
27
20
28
72
41
18
59
54
61
34
10
55
77
33
47
26
49
2
38
12
32
76
40
8
75
43
48
5
37
21
46
60
35
69
23
16
44
4
24
50
3
6
57
71
22
74
25
45
15
63
62
58
13
64
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.33
11 0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.75
17 0.06
2 -0.02
20 0.15
21 0.42
22 0.15
23 0.15
24 0.15
3 -0.65
4 -0.65
5 -0.57
6 -0.79
7 -0.41
8 0.29
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
5 2 7 9 10 11 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
009FB89600000001

> <PUBCHEM_MMFF94_ENERGY>
15.9986

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.639

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411983537673191752
10646746 165 18408042896889883524
10871710 139 16323715553319855292
11128504 68 13901902349987911496
11132069 177 18260832583291850445
11370993 70 18412260619056861070
11715629 250 18336829689058686885
12077114 3 18412260670828213384
12119455 92 18130782374234444734
12173636 292 18263082124517039237
12596602 18 16370729270263719240
12633257 1 18186789280335009464
12788726 201 16809853444130945546
13296909 8 18261390095885025836
14178342 30 17748831834128176514
15219456 202 18343305846779509558
15375358 24 18413388726355055381
16945 1 18189354466621228815
17980427 23 18187646967786321028
18186145 218 18200043819475848993
192875 21 17968937625131660029
200 152 17203889656244361161
20510252 161 18340209596682795777
20645477 56 18336271167306296297
20645477 70 17489595515540113062
20671657 53 17270618862663995854
23402539 116 18336536205237495495
23419403 2 15048897610805671154
23557571 272 18339087093673149347
23559900 14 18341332189554588314
351380 180 18412538825747978360
4028521 119 18409163281990302285
5104073 3 18189904115203217209
69090 78 18412543202208805279
7364860 26 18191865613397679362
83771 10 8718824301685005456
9709674 26 18413113839890273743

> <PUBCHEM_SHAPE_MULTIPOLES>
320.26
8.48
2.06
1
5.73
0.09
0.27
-3.82
-0.81
-0.74
0.01
0.5
0.18
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.946

> <PUBCHEM_SHAPE_VOLUME>
183.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022594: N-acetyl zonisamide

Structure for CHEM022594: N-acetyl zonisamide