Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
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0.24,
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CCC(O)(CC)CN1CCC(O)C(O)CC1 | [
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CCNC(CC1CC(OC)C1)c1ccc(O)cc1 | [
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CCC1(CC)CC(=O)N(CC(N)c2ccco2)C1=O | [
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CNC(CC(F)(F)C(F)F)C1CCCC2(CC2)C1 | [
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CC1(C)OCCC1(C=O)CC(C)(C)S(C)(=O)=O | [
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0.05... |
CC1CCSC1CN(C)c1ncccc1N | [
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Cc1sc(N2CC(C(C)C)CCC2C)nc1C(C)N | [
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Cc1ccc(NC(=O)C2CCc3nc[nH]c3C2)c(O)n1 | [
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O=C(OCc1nc[nH]n1)C1CC12CCCC2 | [
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103... | [
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... |
Cc1cc(C(F)(F)F)sc1-c1n[nH]c(=N)s1 | [
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0.11,
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0.3... |
C=C1CCC(Nc2cc(N)cc(OCCC)c2)CC1 | [
26,
27,
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33,
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... |
CC1CC(O)(C(=O)C#CC2C3COCC23)C1C | [
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81,
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83,
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85,
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87,
89,
91,
92,
93,
94,
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... |
C=C1CC(C(NC)C2CC(C3CCC3)C2)C1 | [
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27,
28,
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30,
37,
38,
39,
40,
41,
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51,
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77,
78,
79,
80,
81,
82,
83,
84,
85,
88,
89,
90,
91,
92,
93,
... | [
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0.19,
0.05,
0.06,
0.02,
0.07,
0.61,
0.43,
0.9... |
CCCCC(NCc1cocn1)C1CCC1 | [
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40,
41,
42,
43,
44,
45,
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95,
96,
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98,
99,
100,
107,
108,
109,
110,
... | [
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0.03,
... |
NC1(c2nc(CC(C3CC3)C3CC3)no2)COC1 | [
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34,
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38,
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48,
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73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
87,
88,
... | [
0.05,
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0.26,
0.17,
0.53,
0.54,
0.69,
0.14,
0.09,
0.04,
0.07,
0... |
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