Showing structure for FDB011906 (Erucin)

78160
  -OEChem-09042105383D

20 19  0     0  0  0  0  0  0999 V2000
   -3.3826   -1.0037    0.3011 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879   -0.7976    0.1169 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -0.1795   -0.3841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    0.0771    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    1.2470   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    0.3852   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    0.9925    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493   -0.2887   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -0.4323   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -0.8308   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903   -0.1150    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    2.1581    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    1.4305   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    0.5659   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    1.2818    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    0.8433    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126    1.8838    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -1.0056   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138   -0.0679   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675    0.6256    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78160

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
2 -0.27
3 -0.55
6 0.23
7 0.25
8 0.23
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
4 1 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0001315000000001

> <PUBCHEM_MMFF94_ENERGY>
6.9638

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9439400250733652570
11062470 55 11743841361088780931
114248 4 15864074281971593326
12815109 37 18411417315049701394
12932764 1 15792558803475402997
13690532 89 18410575084731832595
14252887 29 17489878107166018422
17834072 8 18261384538909456109
18342897 14 10735873971951135278
20201158 50 18409735053511286851
20211469 26 18272934925216865937
20605781 2 8790882982101973279
20645477 70 18411699911018294151
20724930 31 18412825789734837930
20767249 13 18272367572637272479
20767249 213 10952044554962509875
20871998 22 17916878919495460260
21119208 17 15863790599239332650
21293036 1 14562530691126519741
22485316 2 18408321103064172546
23402539 116 16877938309182956796
23402655 69 12179832918896352603
449060 50 10087643710561989401
58999712 45 9367340436318659529

> <PUBCHEM_SHAPE_MULTIPOLES>
187.93
10
1.17
0.68
1.01
0.12
-0.02
-4.31
0.41
-0.11
-0.06
0.02
-0.02
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
317.921

> <PUBCHEM_SHAPE_VOLUME>
128.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI