Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
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NC1CN(C2CC2)CC1c1ccsn1 | [
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0.81,
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0.15,
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0.0... |
CC1CC1(F)CN(C)CC1CC1(F)F | [
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C1CCC(C(NC2C3CC3C3CC32)C2CCC2)C1 | [
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CCCCCC1CC(CO)(Nc2ccc(C)cc2)C1 | [
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0.07,
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CCCC1CCCN(Cc2cc(CN)co2)C1 | [
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37,
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95,
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0.21,
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0.26,
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CC(C)C12CCC(N3CCC4CCC43C(=O)O)C1C2 | [
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0.66,
0.32,
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Cc1ccc2[nH]c(C(=O)NC34CCC(CC3)C4)c(C)c2c1 | [
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0.04,
0.11,
0.5,
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0.39... |
COC1CC2CC(C#N)(OCCCO)CC21 | [
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16,
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0.19,
0.14,
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0.1... |
Cc1ccc(CNC2CCN3CCCCC23)c(F)c1F | [
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96,
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0.08,
0.1,
0.43,
0.26,
0.33,
0.33,
0.4,
0.6... |
COc1cccc(OCC(=O)c2ccccc2)c1OC | [
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27,
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38,
39,
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41,
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50,
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53,
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109,
115,
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CCCNC(C1CCC(C)C1)C(O)C1CCC1 | [
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41,
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80,
81,
82,
83,
84,
85,
86,
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92,
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0.08,
0.51,
0.2,
0.6,
0.3,
0.28,
1,
0.33,
0.23,
0.11,
... |
COCC1(CN2CCC(O)CC23CC3)COC1 | [
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27,
28,
29,
31,
33,
38,
39,
40,
41,
42,
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44,
45,
46,
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77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
91,
92,
93,
... | [
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0.45,
0.44,
0.43,
0.25,
0.1,
0.23,
0.09,
0.16,
0.06,
0.29... |
CC(C)C(C)CNCCC1CCC(C)(C)C1 | [
27,
28,
29,
30,
39,
40,
41,
42,
43,
44,
50,
51,
52,
53,
54,
55,
56,
57,
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66,
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84,
91,
92,
93,
95,
98,
105,
107,
109,
110,
112,
113,
121,
122,
123,
124,
126,
... | [
0.26,
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0.37,
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0.25,
0.52,
0.12,
0.09,
0.26,
0.23,
... |
CC1(C)CC1Cc1nc2c(c(C(=O)O)n1)CCOCC2 | [
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18,
19,
26,
27,
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30,
31,
33,
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36,
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66,
67,
68,
69,
70,
71,
72,
73,
74,
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76,
77,
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0.2,
0.06,
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0.3,
0.27,
0.42,... |
NCC(C1CC12CCCC2)N1CC2CC(F)(C2)C1 | [
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39,
40,
41,
42,
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44,
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46,
50,
51,
52,
53,
54,
55,
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82,
83,
84,
85,
86,
87,
90,
91,
92,
93,
94,
95,
96,
97,
98,
... | [
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0.19,
0.55,
0.26,
0.56,
0.46,
0.43,
0.25,
... |
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