Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
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0.52,
0.17,
0.06,
0.12,
0.01,
0.1,
0.29,
0.3,
0.51,
0.4... |
NCCCC(=O)NCCCc1ccco1 | [
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17,
18,
26,
27,
28,
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33,
36,
37,
38,
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40,
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0.07,
0.14,
0.07,
0.28,
0.25,
0.34,
0.32,
0.3... |
CC1CN(C(CN)CCC2(C)CC2)CC(C)O1 | [
30,
33,
38,
39,
40,
41,
42,
43,
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45,
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51,
52,
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91,
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93,
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95,
96,
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107,... | [
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0.05,
0.19,
0.18,
0.52,
0.46,
0.48,
0.44,
0.2... |
CCCn1cc(CN(C)CC2CCCCC2O)cn1 | [
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39,
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41,
42,
43,
44,
45,
46,
50,
51,
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0.1,
0.01,
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COc1c(C)cnc(CN(C)C2CC2C)c1C | [
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18,
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33,
37,
38,
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0.01,
0.07,
0.2,
0.13,
0.37,
0.24,
0.3,
0.23,
0.12,
... |
Cc1ccc(C)c2[nH]c(C3CC4(CCNC4)C3)nc12 | [
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18,
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0.18,
0.31,
0.26,
0.31,
0.39,
0.23,
0.13,
0.08,... |
COCCC(C)(C)C(=O)NOc1cccc(C#N)c1 | [
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0.14,
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0... |
Cc1ccc(C#N)cc1-c1cccc(F)c1 | [
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0.18,... |
COc1cccc(C(O)CNC2C3CCOCC32)c1 | [
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37,
38,
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40,
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0.29,
0.28,
0.31,
0.22,
0.32,
0.96,
0... |
Cn1cc(COC(=O)C=Cc2ccco2)nn1 | [
26,
33,
34,
36,
37,
38,
39,
40,
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42,
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49,
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93,
94,
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105,
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... | [
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0.01,
0.01,
0.01,
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0.15,
... |
CC1CCCC(C(C)NCc2cccc3c2OCCO3)C1 | [
30,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
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52,
53,
54,
55,
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80,
81,
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85,
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87,
89,
91,
92,
93,
94,
95,
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0.2,
0.06,
0.02,
0.73,
0.37,
0.73,
0.25,
0.37,
0.23... |
CNC1CCCN(C2CCC3(CCCC3)C2)C1=O | [
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28,
29,
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38,
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40,
41,
42,
43,
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86,
90,
91,
92,
93,
94,
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0.54,
0.29,
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0.06,
0.01,
0.37,
0.22,
0.37,
0.33,
... |
CC1(C)CC(CO)(NCC2C3CCOCC32)C1 | [
18,
26,
27,
28,
29,
30,
31,
32,
33,
34,
36,
37,
38,
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41,
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69,
70,
71,
72,
73,
74,
76,
77,
78,
79,
80,
81,
82,
83,
84,
... | [
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0.26,
0.53,
0.24,
0.12,
... |
CC(O)CC1CCCN1c1ncncc1[N+](=O)[O-] | [
18,
27,
28,
29,
30,
31,
33,
34,
36,
37,
38,
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40,
41,
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66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
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0.3,
0.27,
0.31,
0.39,
0.4... |
CCNC(c1ncco1)C(O)c1csnn1 | [
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27,
28,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
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81,
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0.49,
0.51,
... |
C#CC1CC(N)(CN(C)C2CCN3CCC2C3)C1 | [
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36,
39,
40,
41,
42,
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45,
46,
49,
50,
51,
52,
53,
54,
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81,
82,
83,
84,
85,
86,
87,
88,
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90,
91,
... | [
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0.12,
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0... |
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