ContaminantDB: Showing structure for CHEM059880: ((2-(Aminocarbonyl)-5-ethoxyphenyl)thio)acetic acid

2747685
  -OEChem-09182623323D

30 30  0     0  0  0  0  0  0999 V2000
    1.6792   -0.0664    0.8746 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -0.9310    0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    3.5148    0.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -2.5624   -1.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -2.0529    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    2.8632   -1.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372    0.4842    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081    1.7850   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -0.0408    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -0.4287    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    2.1730   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    1.2600   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -2.3083    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    2.7801   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -1.4263   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294   -3.0147   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -2.0290   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139   -1.4260    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    3.1837   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    1.5678   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946   -2.4403   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -2.7576    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -1.0241   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -2.2126   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260   -4.0780   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868   -2.9141    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222   -2.5678   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    2.2636   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    3.5325   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -2.9587   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  2  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2747685

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
35
40
14
83
64
22
34
84
4
49
29
61
76
67
25
69
58
89
15
27
63
77
59
91
52
86
65
50
16
70
92
37
20
38
18
72
57
48
66
42
45
21
12
68
33
88
7
26
75
60
90
39
46
62
5
6
51
17
2
82
23
41
28
87
8
73
53
71
81
47
32
3
11
54
31
78
30
79
95
24
93
10
19
9
36
74
94
55
85
13
44
43
80

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.33
10 -0.15
11 -0.15
12 -0.15
13 0.28
14 0.54
15 0.29
17 0.66
18 0.15
19 0.15
2 -0.36
20 0.15
28 0.37
29 0.37
3 -0.57
30 0.5
4 -0.65
5 -0.57
6 -0.8
7 0.1
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 4 5 17 anion
6 7 8 9 10 11 12 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>
0029ED2500000001

> <PUBCHEM_MMFF94_ENERGY>
51.4103

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18261669363676028901
11578080 2 17096901660508994252
11680986 33 18339347626510864841
116883 192 18338223943181134703
12173636 292 17257366345971891996
12553582 1 18336267847107335339
12839892 36 17764288940289345026
13083527 12 18122322821384595682
14790565 3 17834402211191763609
14863182 85 17541664249987953023
15042514 8 18120938300265013835
16945 1 17538001759834931489
19591789 44 17401491940558197146
20028762 73 16540753629351575007
20510252 161 17621311338858654488
20645477 70 18047177833799883555
20871998 22 18338512053624004307
21054139 6 17047943998391018007
21339142 51 18265328396111669861
21452121 199 18338227266826523338
21501502 16 18337960103250756377
21650355 55 18266453196596555474
21665056 4 17187008588109554910
22213442 358 18410292497427047218
23114952 82 17969487389883642357
23402539 116 17979340967951788357
23419403 2 17609455584343996188
23557571 272 18197491823556032178
23559900 14 18340192077178612977
238078 22 18268160772846669222
257057 1 18409163298906173924
2748010 2 18338500955133177264
3060560 45 17544752791045950709
3084891 72 17762328120473731593
43471831 8 17977948217468787969
59682541 52 17908391961741723631
7364860 26 18267866270780592696
81228 2 17977113353299309552
9709674 26 17838894837636187118

> <PUBCHEM_SHAPE_MULTIPOLES>
325.24
6.45
4.48
0.95
1.69
1.03
0.09
-8.31
0.66
-1.78
0.79
-0.6
0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.622

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM059880: ((2-(Aminocarbonyl)-5-ethoxyphenyl)thio)acetic acid

Structure for CHEM059880: ((2-(Aminocarbonyl)-5-ethoxyphenyl)thio)acetic acid