Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
|---|---|---|
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0.23,
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0.22,
0.33,
0.2,
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C=CCNCCN(C)CC1CC2CCC(C1)O2 | [
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0.64,
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CC1(C)CC(CNc2cccc(F)c2Cl)CCN1 | [
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28,
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38,
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0.39,
0.24,
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0.08,... |
CCCC1CC(O)(C(CC)NC)CCO1 | [
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41,
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124,
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CCNCC1(CC(O)CO)CCSC(C)C1 | [
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0.25,
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0.17,
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CCC1CCC(C)N1C1CC(C)(C)CCC1O | [
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27,
28,
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30,
31,
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37,
38,
39,
40,
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0.27,
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0.39,
0.22,
0.32,
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0.02,... |
CCCNC(C)CC(C)N1CCC2CCOC2C1 | [
29,
30,
39,
40,
41,
42,
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51,
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54,
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97,
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0.88,
0.21,
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CC1CNCCC1CCOc1ncnc(O)c1N | [
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0.24,
0.67,
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0.3,
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Cn1cnc(-c2ccc(NC(=O)C3(C)CC4CC4C3)cc2)n1 | [
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34,
36,
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38,
39,
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41,
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46,
50,
51,
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0.04,
0.07,
0.32,
0.21,
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CCCOCC1CCCN1CC1CCC(CC)O1 | [
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27,
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41,
42,
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44,
45,
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0.07,
... |
COc1ccc(C(=O)CS(=O)C(C)(C)C)cc1 | [
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16,
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70,
73,
74,
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0.14,
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0.03,
0.09,
0.05,... |
CC1OCCC1(C)NC(=O)CCCCN | [
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15,
16,
17,
18,
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27,
28,
29,
30,
31,
35,
37,
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68,
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71,
72,
73,
74,
75,
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CCC(C)NCC(=O)NCC=C(C)C(=O)O | [
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15,
16,
17,
18,
26,
27,
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30,
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34,
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69,
70,
71,
72,
73,
74,
78,
79,
80,
81,
82,
83,
84,
85,
86,
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0.1,
0.28,
0.35,
0.44,
0.53,
0.2... |
CCc1ccccc1C(N)C(C)c1ccccc1 | [
27,
28,
29,
30,
39,
40,
41,
42,
43,
50,
51,
52,
53,
54,
55,
56,
57,
62,
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90,
91,
92,
93,
102,
103,
104,
105,
106,
107,
115,
116,
117,
118,
119,
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121,... | [
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0.25,
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CC1(CN)CN(C2CC3CSCC(C3)C2)C1=O | [
15,
16,
17,
18,
25,
26,
27,
28,
29,
30,
31,
32,
33,
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62,
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65,
66,
67,
68,
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70,
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0.88,
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0.33,
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CCC(NCC(N)C(C)F)C1CC1C | [
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27,
28,
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40,
41,
42,
43,
44,
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50,
51,
52,
53,
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72,
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84,
85,
86,
87,
91,
92,
93,
96,
100,
101,
102,
112,
113,
114,
... | [
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0.09,
0.02,
0.3... |
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