Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
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0.06,
0.02,
0.07,
0.04,
0.2... |
CC(C)(c1ccccc1)c1noc(Cl)n1 | [
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CC(C)(C)OC(=O)NCC1CCC1C(N)C1CC1 | [
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0.36,
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0.0... |
COC(C)CCNC1c2ccccc2OC1(C)C | [
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17,
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29,
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31,
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0.25,
0.12,
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O=C(NCCc1ccncc1)C1CC(F)CN1 | [
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38,
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41,
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0.08,
0.03,
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CC(C)(O)CONC(=O)C1CC1(F)F | [
30,
31,
33,
39,
40,
41,
42,
43,
44,
45,
46,
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49,
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0.33,
0.32,
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0.... |
Cc1ccc(C(N)c2ncccc2Cl)cn1 | [
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43,
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CC1CC(CC(=O)O)CN1C(C)CN(C)C | [
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CN(c1nccc2nsnc12)C1CCCCC1CN | [
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CCOC(=O)C=CNc1ccc2c(c1)OCO2 | [
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38,
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COCC(C)COC(=O)Cc1cc(C(C)=O)ccc1OC | [
15,
27,
29,
31,
33,
38,
39,
40,
41,
42,
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46,
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0.01,
0.12,
0.02,
0.21,
0.02,
0.17,
0.17,
0.41,
0.29,
... |
Cc1cnn(C)c1C(N)c1ccn(C(C)C)n1 | [
15,
27,
28,
29,
33,
37,
38,
39,
40,
41,
42,
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44,
45,
46,
47,
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75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
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0.15,
0.13,
0.09,
0.36,
0.18,
0.1... |
CC(NCC(F)C1CCC1)c1nncn1C | [
33,
34,
36,
38,
39,
40,
41,
42,
43,
44,
45,
47,
49,
50,
51,
52,
53,
54,
55,
56,
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58,
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64,
66,
67,
68,
69,
70,
71,
72,
73,
74,
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76,
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79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
95,
96,
97,
98,
100,... | [
0.05,
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0.01,
0.03,
0.25,
0.24,
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0.38,
0.1,
0.19,
0.13,
0.12,
0.31,
0.1,
0.21,
0.18,
0.3... |
COC(Cn1cc(C=O)nn1)C1CCOC1 | [
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
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67,
68,
69,
70,
71,
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73,
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75,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
91,
92,
93,
94,
95,
... | [
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0.68,
0.69,
0.56,
0.36,
0.36,
0.22,
0.22,
0.3,
0.39,
0.48... |
COC1CC1C(=O)N1C2CCC1CC(C(=O)O)C2 | [
27,
29,
30,
31,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
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52,
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71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
... | [
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0.45,
0.46,
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0.2,
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CCc1nn(CC(C)C)c(Cl)c1C(F)(F)F | [
26,
27,
28,
29,
30,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
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66,
67,
68,
69,
70,
73,
74,
75,
76,
77,
78,
79,
80,
81,
85,
... | [
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0.07,
0.16,
0.14,
0.26,
0.07,
0.02,
0.06,
0.03,... |
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