ContaminantDB: Showing structure for CHEM005790: FURFURYL PROPYL DISULFIDE

15743318
  -OEChem-09042104263D

23 23  0     0  0  0  0  0  0999 V2000
   -1.2373    0.5098   -1.0178 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    2.1070   -0.1497 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -0.9480    0.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -0.8012   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    0.3523    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    1.2856    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192   -0.9479    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    0.3318    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.5113   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.7739   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -1.6268    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -0.6360   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.7429   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    1.2886   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    0.1751    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    0.7768    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479    2.0528    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274   -0.0379    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4377   -1.7790    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -1.1492    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808    1.4362   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -1.0448   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -2.6878    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15743318

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.23
10 -0.15
11 -0.01
2 -0.23
21 0.15
22 0.15
23 0.15
3 -0.28
5 0.23
6 0.41
8 -0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 7 hydrophobe
5 1 2 4 5 6 hydrophobe
5 3 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00F0395600000001

> <PUBCHEM_MMFF94_ENERGY>
-2.8997

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18413109489552275511
13922767 16 9583527507424802716
14251710 61 18410015463974210147
14252887 29 18060703896404356262
15276787 5 14405183954209863565
17834072 32 9294704524486653386
18186145 218 8141813840986628445
19422 9 18341058432011544901
19766037 51 18261117382889512237
20231682 184 11169909489761036305
20281407 28 18411134706259757269
20645477 70 18269540780356718941
20708731 107 18263084473215699725
20871998 22 18412538812536210713
20871999 31 17894909594972872421
22096605 113 8142091965957355069
22485316 2 18410570682680439677
23402539 116 16805600322663775916
23590187 173 7997700774661611703
328317 168 12540986225932287847
548570 60 9367345920950010367
83771 10 18411419509867712397
94968 8 18335701671627608499

> <PUBCHEM_SHAPE_MULTIPOLES>
228.2
7.4
1.81
1.01
7.86
0.46
0.01
-4.34
0.13
-0.38
-0.12
-0.11
0.1
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.064

> <PUBCHEM_SHAPE_VOLUME>
147.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005790: FURFURYL PROPYL DISULFIDE

Structure for CHEM005790: FURFURYL PROPYL DISULFIDE