ContaminantDB: Showing structure for CHEM045081: allyl (2S,4S)-4-benzoylsulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

21733966
  -OEChem-10101916083D

47 48  0     1  0  0  0  0  0999 V2000
   -1.6738    0.5658    0.5936 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.9614   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    1.1278   -1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347   -2.8808   -0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -1.4440    1.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.9012    0.6488 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    2.4681    0.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    0.4411    1.1239 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6520    0.7644    2.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060   -0.1796    1.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1919   -1.3965    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    1.3693   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -1.6829   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -0.4902    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    2.7159    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    3.4487   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689   -0.2039    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -1.6868   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036   -1.2473   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679    1.1084   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -0.7524   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368   -0.9786   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013    1.3771   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5357    0.3336   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8632   -0.9146   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    0.3977    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.8224    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    0.5064    3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -0.4354    2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -2.1169    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -1.9352    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    3.7577    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    2.5279    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451    2.0578    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    3.4923   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    3.1770   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    4.4261   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -2.0857   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397   -2.5200   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8840   -2.2761   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639    1.9547   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602    0.1072   -2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8864   -1.7909   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9384    2.3993   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4190    0.5430   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282   -0.1994   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1553   -1.7553   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 14 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 25  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21733966

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.37
10 0.23
11 0.3
12 0.57
13 0.78
14 0.62
15 0.3
16 0.3
17 0.09
18 0.42
19 -0.15
2 -0.43
20 -0.15
21 -0.29
22 -0.15
23 -0.15
24 -0.15
25 -0.3
3 -0.57
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 -0.66
7 -0.66
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
5 6 8 9 10 11 rings
6 17 19 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
014BA24E00000001

> <PUBCHEM_MMFF94_ENERGY>
67.8109

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 17168143412597855781
10930396 42 18337932551879195520
11115154 58 17988364754797865169
12838862 33 18341054134142427204
12892183 10 9367355833776662803
14068700 675 17988360365229907896
15183329 4 18261111833448906983
15238133 3 15791719819799648457
16994733 274 15575575694498682596
18222031 100 18202004283748803378
18608769 82 17168443631376186179
18769570 83 16225776220178366702
19784866 240 16988562386109629723
20645477 70 18202281416059637187
21521239 73 18202565107387055262
21860390 5 17968374653830399197
22182313 1 18043548297911871523
22393880 68 18260829336586939435
23559900 14 18411415120579889185
2838139 119 16225774020712259542
3004659 81 18131062719603406739
3009799 131 18408327670739120138
34797466 226 18262227920389297383
4098825 35 18341618109996348449
46194498 28 18410009944708996799
465052 167 13470684824576873222
513532 50 18261383473298760568
5281201 14 18410004426013527169
59682541 52 18410854352100472573
59755656 215 18186515501586089836
6669772 16 16986857176945977912
7808743 9 15502382227186376963

> <PUBCHEM_SHAPE_MULTIPOLES>
484.9
15.4
2.79
1.74
10.16
1.61
-0.39
-3.33
10.71
-3.8
0.45
-0.04
0.12
1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
990.488

> <PUBCHEM_SHAPE_VOLUME>
281.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045081: allyl (2S,4S)-4-benzoylsulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

Structure for CHEM045081: allyl (2S,4S)-4-benzoylsulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate