Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
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80,
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85,
86,
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97,
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100,
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109,
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0.29,
0.02,
0.04,
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0.23,... |
Cc1cc(C2(OCC(=O)O)COCCOC2)ccc1F | [
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31,
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36,
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79,
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0.21,
0.18,
0.3,
0.09,
0.32,... |
CNCc1oc(CC2CCC2OC)nc1C(C)(C)C | [
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31,
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38,
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40,
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COCC1(C)CC1CNc1ccccc1C(=O)O | [
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CC1CCC(C(O)C(N)c2ccc(N(C)C)nc2)CC1 | [
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0.37,
0.27,
0.28,
0.21,
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0.1,
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0.08,
... |
CCC(CC1CC2CCCC2C1)OCCC(=O)O | [
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26,
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29,
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31,
39,
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45,
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0.46,
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OC(CNCCC1CCCOC1)CN1CCCC1 | [
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0.02,
0.06,
0.01,
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0.09... |
CC1(CC(=O)Nc2nc3n(c2C#N)CCS3)CC1 | [
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CC12CC(NC(=O)N1Cc1ccccc1)c1ccccc1O2 | [
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O=C(NC1CCCCC1CO)C1C=CCN1 | [
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31,
33,
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39,
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0.03,
0.4... |
CCC(C)C(NC1CCCc2n[nH]cc21)C(N)=O | [
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33,
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37,
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81,
82,
83,
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0.27,
0.23,
0.23,
0.15,
0.03,
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Cc1ccc2n1CCN(C(=O)C=CCN)C2C | [
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15,
16,
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18,
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67,
68,
69,
70,
71,
72,
73,
74,
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80,
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0.09,
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0.36,
0.35,
0.54,
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0.47,
0.38,
... |
CC(C)COC(=O)CN1CCOCC1CC(=O)O | [
26,
27,
28,
29,
30,
31,
38,
39,
40,
41,
42,
43,
44,
45,
51,
53,
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84,
85,
86,
87,
88,
89,
90,
98,
99,
100,
101,
112,
114,
115,
116,
... | [
0.01,
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0.13,
0.19,
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CCCC(CNC(=O)c1cccc(NN)n1)N(C)C | [
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30,
32,
39,
40,
41,
42,
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44,
45,
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51,
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53,
54,
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82,
83,
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86,
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90,
91,
92,
93,
94,
95,
96,
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98,
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0.29,
0.28,
0.36,
0.27,
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0.13,... |
CCNCc1ccnc(Oc2ccccc2CCO)c1 | [
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28,
30,
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34,
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81,
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84,
86,
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89,
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CCC1(C)CN(C(C)COC)C2(CCCC2)CN1 | [
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51,
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84,
85,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
107,
108,
109,
... | [
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0.12,
0.26,
0.13,
0.39,
0.48,
0.66,
0.23,
0.16,
... |
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