ContaminantDB: Showing structure for CHEM017738: Dimethyl acetylsuccinate

112039
  -OEChem-10091912493D

25 24  0     1  0  0  0  0  0999 V2000
    2.4610    1.2357    0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    0.6602   -0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -1.9661   -1.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -0.8530   -0.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    0.9981    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423   -0.1353    0.3459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3326    0.9109   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -1.5206    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    0.0069   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.8567    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -2.3164    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    1.5031   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019    0.6198   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    0.0284    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    0.7466   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    1.9302   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -3.3049    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -2.4428    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -1.8009    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715    2.5087    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    1.4666   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.7861    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    1.5711   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -0.2091    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    0.4581   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
112039

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.66
11 0.06
12 0.28
13 0.28
2 -0.43
3 -0.57
4 -0.57
5 -0.57
6 0.12
7 0.06
8 0.45
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0001B5A700000004

> <PUBCHEM_MMFF94_ENERGY>
20.5139

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 17604412051081668669
12138202 97 18340485685474897054
12532896 13 18261669358911679826
13380535 21 18265633107483820510
13380535 76 18412823612291998342
14325111 11 18412261722678768357
14897335 6 18341326777805903692
15775835 57 18408316687795652829
16945 1 18197505025663319566
18186145 218 18271531900913975276
18342897 55 18335128778983178789
20602899 9 16702031914916432878
20645477 70 18194390092885739903
21028194 46 18408889507578463668
21296965 67 10015867578310025393
21524375 3 18411131424883468792
228727 97 17632294553950660345
23402539 116 18201423805595964820
2748010 2 18267603440652565758
5084963 1 18200305511859710992
6333449 129 18270121352197003856
81228 2 17899995007575463002
81539 233 18114453466688757695

> <PUBCHEM_SHAPE_MULTIPOLES>
238.19
5.39
2.08
1.02
0.23
1.35
-0.13
-3.67
0.67
0.16
-0.29
-0.39
0.27
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.403

> <PUBCHEM_SHAPE_VOLUME>
145.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017738: Dimethyl acetylsuccinate

Structure for CHEM017738: Dimethyl acetylsuccinate