Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
|---|---|---|
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CNC1COCC1C(=O)NCc1cnn[nH]1 | [
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CCCn1ccnc1C(O)C1C2CCCC21 | [
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Cn1cc(NC(=O)c2cccc3ccccc23)c(-c2ccccn2)n1 | [
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CCCNC(c1ccoc1CC)C(C)CCOC | [
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CC(c1noc(-c2ccc3c(c2)nnn3C)n1)C(C)(C)C | [
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0.18,
0.19,
0.05,
0.1,
0.21... |
Cc1noc(-c2cccnc2NCc2cc3ccccc3[nH]2)n1 | [
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CNC(Cc1ccc([N+](=O)[O-])cc1)C12CCCCC1C2 | [
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0.21,
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CC1CCCC1C(N)c1cnn(C(C)C)c1 | [
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0.24,
0.3,
0.47,
0.33,
0.15,
0.... |
COCCCCCOC(=O)C1CC2CC1CC2N | [
26,
27,
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29,
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36,
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38,
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72,
73,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
89,
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0.56,
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0.39,
0.34,
0.28,
0.09,
0.09,
0.0... |
CCC1(C)CC(NC(=O)C2CCC3(CCC3)N2)C1 | [
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31,
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34,
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77,
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79,
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81,
82,
83,
84,
85,
91,
92,
93,
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0.68,
0.26,
0.16,
0.01,
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CC(C)(N)C1CCN(C(=O)C2Cc3ccccc32)C1 | [
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63,
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69,
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... | [
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0.53,
0.48,
0.93,
0.68,
0.41,
0.32,
0.17,
0.21,... |
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