ContaminantDB: Showing structure for CHEM061446: Tert-Butyl N-{1-[(2,4-difluoroanilino)carbonyl]piperidin-4-yl}carbamate

2747497
  -OEChem-09202600363D

48 49  0     0  0  0  0  0  0999 V2000
   -4.2710    2.5411    0.3593 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0415   -0.1815   -0.5077 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154    0.6413    0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038   -1.8446    1.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -0.8077   -1.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -0.3852    0.3920 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    0.2827   -0.3340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    0.3061    0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -0.2635   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -1.5817   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    0.7450   -1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -1.3702    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.9151   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -0.7265    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -0.0358   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    0.4058    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527    1.2538    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -1.0797    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    0.8214   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    0.1837    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009    1.3230    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606   -1.0779    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1671    1.1994   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266   -1.2014   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298   -0.0627   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -0.4701   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543   -2.0667   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -2.2684   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    1.7197   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    0.3925   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -2.3300    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -0.9946    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    1.3909    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    1.5836   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    0.9044    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    1.2626    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3390    1.1265    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347    2.3166    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    0.9912    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646   -1.4416    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -1.7298   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293   -1.2519    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495    1.7850   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598    0.9271   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716    0.1079   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853   -1.9951    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7925    2.0856   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3648   -2.1828   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2747497

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
176
175
101
9
153
111
82
46
154
95
51
152
148
93
6
161
182
145
116
173
114
92
22
87
140
69
86
85
184
174
48
70
128
129
61
166
7
120
159
164
130
181
150
30
67
68
99
112
90
125
60
107
44
162
146
81
36
118
138
137
117
104
79
89
108
163
126
183
91
110
172
57
16
160
75
42
122
84
71
115
149
76
134
88
55
103
135
155
139
15
54
58
167
180
63
169
178
121
171
62
24
179
113
49
59
133
105
27
47
18
73
142
31
52
119
32
144
13
106
72
40
33
20
123
66
156
109
50
102
158
124
29
19
34
17
147
56
35
45
74
127
151
80
8
65
39
10
96
43
37
21
14
100
131
78
41
83
2
4
94
64
143
98
157
132
177
5
28
53
77
165
38
3
11
12
170
97
26
23
136
141
25
168

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.19
12 0.3
13 0.3
14 0.69
15 0.78
16 0.28
2 -0.19
20 0.12
21 0.19
22 -0.15
23 -0.15
24 -0.15
25 0.19
3 -0.43
35 0.37
36 0.37
4 -0.57
46 0.15
47 0.15
48 0.15
5 -0.57
6 -0.66
7 -0.73
8 -0.55
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 donor
4 16 17 18 19 hydrophobe
6 20 21 22 23 24 25 rings
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0029EC6900000001

> <PUBCHEM_MMFF94_ENERGY>
59.6462

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18059852887721941132
10087517 78 18335421236260434677
10299344 5 10735878374113057804
10883706 142 14779545666095716797
10968037 39 13254797937003053285
11089746 13 18187085074304968552
11101153 10 15985107431098715536
11315181 36 18114467833818696649
11646440 116 18336841839685178529
11719270 70 18272370854557263614
11991303 11 16558462097635118700
12236239 1 17240204356852406458
12516196 113 17917713500060213560
12838862 33 18187352213456584877
13073987 5 18337113359054037483
13533116 47 18262234422901842074
13673619 4 9151174242368839782
13914758 101 16733259071499847757
14123256 10 14189576338653441750
14251764 18 18040154032887389844
14251764 46 18186801383003716391
14347424 109 17748823034705219312
14767858 380 14261352462036013178
15131766 46 15070905388571661102
15183329 4 17530689801024334118
15419008 47 17846775208833495409
15461852 350 18341619260261821359
15849732 13 18131351925072695517
18681886 176 18341608261346051979
19489759 90 18409732859178293273
20157964 124 17489591160833411278
20281389 69 17094959957133567940
20511986 3 18335128765913861675
20554085 129 18411125948979970042
21150785 3 16774075180816535203
21344244 181 8142094191110033000
21403212 168 16877653561246273810
21521721 280 12463562998408891246
220451 1 11527951136030590517
22224240 67 18411978079165540398
23402539 116 18334295375033924501
23559900 14 18341046423937256281
23569917 315 17894639153557065259
23622692 88 16298106488520211258
28498 318 13695860420298212858
3009799 131 18343303677678567929
34797466 226 17275109426954248548
4072396 5 17748826315559138430
4073 2 18041286551455601626
4325135 7 12679465287344628616
5207 217 15482670195534469326
59755656 520 15574714733791752787
6328613 192 17749964370213003252
7226269 152 18186522094171062969

> <PUBCHEM_SHAPE_MULTIPOLES>
467.39
23.08
1.62
1.1
5.5
0.15
-0.05
4.54
1.6
-0.99
0.25
1.56
0.02
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.911

> <PUBCHEM_SHAPE_VOLUME>
266.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM061446: Tert-Butyl N-{1-[(2,4-difluoroanilino)carbonyl]piperidin-4-yl}carbamate

Structure for CHEM061446: Tert-Butyl N-{1-[(2,4-difluoroanilino)carbonyl]piperidin-4-yl}carbamate