ContaminantDB: Showing structure for CHEM045132: 2,6-difluoro-3-[(propylsulfonyl)amino]benzoic acid

46192923
  -OEChem-10101916103D

29 29  0     0  0  0  0  0  0999 V2000
    2.7093   -0.8514    0.2930 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    1.2591    1.4132 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -0.9275   -1.2780 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -1.1300    1.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -1.5897   -0.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268    1.0395    0.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    2.5277    0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -0.9410    1.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    0.8721   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    1.2261   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   -0.9322    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    2.7131   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    0.1878    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -2.0464   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    0.1934    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -2.0408   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -0.9208   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057    1.3611    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    1.4191    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.1201   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    0.9385   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.6637   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -0.3649    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    3.0272   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459    3.3032   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    2.9462   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -2.9315   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   -2.9092   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993    1.8335    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 29  1  0  0  0  0
  7 18  2  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46192923

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
121
155
64
37
146
114
128
87
58
98
96
152
157
159
19
130
32
36
97
103
118
154
158
148
92
79
90
3
25
133
35
61
111
104
40
123
125
62
91
18
72
88
41
119
89
29
94
86
78
24
105
138
9
63
21
84
102
43
39
101
99
95
139
55
110
107
4
33
57
131
70
46
51
53
15
112
142
141
27
117
75
115
48
68
74
109
2
20
85
22
13
83
151
149
28
124
54
100
12
38
140
10
50
16
7
122
135
93
49
136
145
80
82
77
150
108
144
47
5
120
127
134
31
116
8
106
6
14
143
34
44
76
56
11
129
59
67
132
23
30
52
81
60
45
26
153
156
137
113
65
42
69
71
17
147
66
73
126

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.33
11 0.2
13 0.19
14 -0.15
15 0.09
16 -0.15
17 0.19
18 0.63
2 -0.19
23 0.42
27 0.15
28 0.15
29 0.5
3 -0.19
4 -0.65
5 -0.65
6 -0.65
7 -0.57
8 -0.76
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02C0D91B00000001

> <PUBCHEM_MMFF94_ENERGY>
36.0748

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.672

> <PUBCHEM_SHAPE_FINGERPRINT>
11640471 11 18260556653418495436
12173636 292 18343293743704204925
12403259 118 18189329074759108313
13583140 156 17459751411234270409
14115302 16 18130221567285282818
14123250 116 18337118967838558596
14787075 74 17608093388158652227
14790565 3 18272095946807114097
15342168 16 17386581269973843972
15775835 57 18334019393157030308
16945 1 18129364059858679107
17134986 127 18122909724528849813
17980427 23 18198035094085386920
18186145 218 18040714749331502382
19765921 60 18260833751860377032
20361792 2 13901918816628799562
20645476 183 18338515235857654011
20871999 31 18060140989479703351
21421566 26 17414157128851141047
21524375 3 18338514119339749899
21864079 5 18335710420492009700
23402539 116 18058149671080281018
23557571 272 17774994709327076474
23559900 14 17631721674597645578
23598291 2 18334851693521131646
2748010 2 17479989314376636499
3082319 5 18341051899661466022
474 4 17894910784705037340
633830 44 18261396607045189263
9981440 41 17973159819214063736

> <PUBCHEM_SHAPE_MULTIPOLES>
331.28
7.54
2.61
1.19
3.02
0.93
0.02
3.75
-2.01
0.59
-0.42
0.37
-0.06
-1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.608

> <PUBCHEM_SHAPE_VOLUME>
193.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045132: 2,6-difluoro-3-[(propylsulfonyl)amino]benzoic acid

Structure for CHEM045132: 2,6-difluoro-3-[(propylsulfonyl)amino]benzoic acid