ContaminantDB: Showing structure for CHEM060627: 4-Hydroxy-3-{[5-(methylthio)-1,3,4-thiadiazol-2-yl]thio}pent-3-en-2-one

2746065
  -OEChem-09192612253D

25 25  0     0  0  0  0  0  0999 V2000
   -0.9202    0.4640   -1.6553 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    1.2148   -1.2819 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279    0.6136    0.3146 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858   -2.2990   -0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449    1.4747    1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -0.5911    0.0964 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -0.5554    0.5673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    0.0180   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -1.2443   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    1.1416    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825   -1.6914    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    0.2783   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    1.8730    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    0.3429   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -1.0395    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135   -2.1433    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409   -2.4383    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525   -0.8752    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    2.8998   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799    1.8692    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.3877   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   -3.1154   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -1.0414    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181   -1.7823    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -1.3124    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2746065

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
137
139
145
140
173
57
72
133
75
97
178
98
51
168
184
46
177
175
157
91
143
106
79
27
101
166
181
144
78
54
102
111
85
167
118
34
142
141
36
35
116
30
156
130
65
138
136
63
186
121
134
73
149
152
176
104
185
124
122
174
161
84
112
114
172
120
148
126
87
183
55
38
180
125
127
182
107
171
99
43
187
163
96
88
162
53
61
59
159
169
76
18
158
31
179
164
83
105
56
131
67
110
33
29
45
49
154
94
62
165
146
37
24
113
71
82
151
115
135
50
153
58
52
39
117
80
19
81
128
17
150
44
93
74
132
86
25
129
170
32
3
108
147
70
16
109
90
100
5
15
21
11
92
9
68
60
155
89
103
28
7
20
69
6
47
26
23
22
13
40
66
119
77
64
12
95
2
41
48
14
8
123
10
42
160
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.16
10 0.49
11 0.14
12 0.43
13 0.06
14 0.43
15 0.23
2 -0.08
22 0.45
3 -0.29
4 -0.53
5 -0.57
6 -0.34
7 -0.34
8 0.12
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 2 6 7 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0029E6D100000001

> <PUBCHEM_MMFF94_ENERGY>
25.4224

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.94

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18187087226046790677
124424 183 17131827634554021920
12500047 106 18341605975890901713
12916754 54 17749389316629901454
12932764 1 16486971817268824462
13024252 1 14417848125423745565
13296909 8 18412824702686346221
13583140 156 17131817777752193090
13675066 3 17561360678434903454
13764800 53 17917445202349011657
14289901 80 18271237352520649600
15375462 189 17904497542462296299
16945 1 18200887291292532751
17780758 139 18339911629221507754
19422 9 18186525436024358390
19433438 48 18040709273279556256
200 152 18337379560821238079
20279233 1 17275108318662866580
20281475 54 17676207979180700158
20871999 31 8070025558298317641
2306618 200 18261944189558153037
23402539 116 18131339809487021925
23557571 272 17346329235839007916
23559900 14 17845947238792608956
23622692 88 18260834748124172773
27216 239 16200435788224435131
3286 77 18261674899577727708
5104073 3 18261384560278999360

> <PUBCHEM_SHAPE_MULTIPOLES>
298.54
8.23
1.92
1.34
8.58
0.47
0.14
1.15
-2.87
-1.62
-0.04
-0.5
-0.23
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.884

> <PUBCHEM_SHAPE_VOLUME>
186.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060627: 4-Hydroxy-3-{[5-(methylthio)-1,3,4-thiadiazol-2-yl]thio}pent-3-en-2-one

Structure for CHEM060627: 4-Hydroxy-3-{[5-(methylthio)-1,3,4-thiadiazol-2-yl]thio}pent-3-en-2-one