Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
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52,
53,
54,
55,
56,
57,
58,
59,
60,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,... | [
0.09,
0.09,
0.23,
0.29,
0.23,
0.11,
0.84,
0.4,
0.8,
0.64,
0.05,
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0.07,
0.05,
0.27,
0.26,
0.82,
0.6,
0.65,
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0.05,
0.04,
0.1,
0.01,
0.3,
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0.61,
0.72,
0.24,
0.87,
0.23,
0.03,
0.04,
0.06,
0.06,
0.22,
0.24,
0.25,
0.01,
0.1,... |
CCN(C)C1CCCN(C2CCCC(OC)C2)C1 | [
33,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
89,
91,
92,
93,
94,
95,
96,
... | [
0.02,
0.02,
0.13,
0.07,
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0.62,
0.27,
0.56,
0.18,
0.03,
0.03,
0.06,
0.04,
0.29,
0.24,
0.7,
0.45,
0.38,
0.34,
0.14,
0.11,
0.01,
0,
0.02,
0.11,
0.04,
0.36,
0.33,
0.5,
0.79,
0.65,
0.38,
0.17,
0.1,
0,
0.09,
0.05,
0.28,
0.29,
0.38,
0.56,... |
COC1CCC(C(=O)NCCc2ccc[nH]2)C1 | [
27,
29,
30,
33,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
63,
65,
66,
67,
68,
69,
70,
71,
77,
78,
79,
80,
81,
82,
83,
84,
85,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
107,
108,
109,
110,
111,
... | [
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0.06,
0.05,
0.41,
0.16,
0.73,
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0.48,
0.15,
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0.1,
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0.6,
0.31,
0.23,
0.08,
0.25,
0.23,
0.43,
0.41,
0.3,
0.29,
0.2,
0.3,
0.19,
0.21,
0.01,
1,
0.81,
0.35,
0.28,
0.18,
0.19,
0.17,
0.11,
0.21,
0... |
CCNc1ncccc1CN1CC2CCCC(C1)C2O | [
26,
27,
28,
29,
30,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
63,
65,
66,
67,
68,
69,
70,
71,
72,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,... | [
0.01,
0.17,
0.21,
0.21,
0.22,
0.19,
0.07,
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0.09,
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0.31,
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0.1,
0.22,
0.08,
0.05,
0.02,
0.29,
0.23,
0.47,
0.32,
0.34,
0.25,
0.1,
0.47,
0.18,
... |
CC(C)COC1CC(Nn2cnnc2)C1(C)C | [
27,
28,
29,
33,
34,
38,
39,
40,
41,
42,
43,
44,
45,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
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65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
90,
... | [
0.09,
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0.02,
0.01,
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0.45,
0.21,
1,
0.53,
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0.23,
0.81,
0.51,
0.26,
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0.12,
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0.08,
0.11,
0.19,
0.15,
0.25,
0.21,
0.52,
0.24,
0.11,
0.45,
0.33,
0.17,
0.14,
0.1... |
COC(=O)C1CC1C(=O)N1CCC(c2cc(C)cc(C)c2)C1 | [
15,
27,
28,
29,
33,
34,
38,
39,
40,
41,
42,
43,
44,
45,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
... | [
0.02,
0.08,
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0.07,
0,
0.06,
0.38,
0.19,
0.59,
0.36,
0.26,
0.27,
0.28,
0.05,
0.1,
0.3,
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0.44,
0.2,
0.51,
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0.28,
0.1,
0.33,
0.02,
0.04,
0.11,
0.23,
0.12,
0.4,
0.21,
0.39,
0.25,
0.33,
0.19,
0.16,
0.09,
0.06,
0.1,
0.13,
... |
CNC(c1ccccc1)C1(O)CC2CCCCC2C1 | [
27,
30,
39,
40,
41,
42,
43,
44,
50,
51,
52,
53,
54,
55,
56,
57,
58,
63,
65,
66,
67,
68,
69,
70,
74,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
91,
92,
93,
94,
95,
96,
97,
98,
102,
103,
105,
106,
107,
108,
109,... | [
0.01,
0.2,
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0.93,
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0.05,
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0.78,
0.34,
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0.49,
0.18,
0.34,
0.07,
0.06,
0.01,
0.48,
0.11,
0.29,
0.44,
... |
COCC(N)C(=O)CC1CC(C)(F)C1 | [
15,
27,
28,
29,
30,
31,
32,
33,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
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62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
77,
78,
79,
80,
81,
82,
... | [
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0.12,
0.01,
0.15,
0.04,
0.21,
0.13,
0.44,
0.36,
0.48,... |
CC(NC(=O)C12C=CC(CC1)C2)c1nc(C(=O)O)co1 | [
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
91,
92,
93,
... | [
0.07,
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0.48,
0.68,
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0.41,
0.41,
0.27,
0.22,
0.09,
0.13,
0.21,
0.05,
0.17,
0.56,
... |
COCC(OC)c1noc(C(C)OC)n1 | [
15,
26,
27,
28,
29,
30,
31,
32,
33,
39,
40,
41,
42,
43,
44,
45,
46,
47,
53,
54,
55,
56,
57,
58,
59,
60,
63,
67,
68,
69,
70,
71,
72,
73,
75,
76,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
92,
93,
94,
95,
96,
97,
... | [
0.01,
0.03,
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0.1,
0.16,
0.33,
0.24,
0.31,
0.29,
0.01,
0.93,
0.11,
0.01,
0.05,
0.12,
0.32,
... |
CCNC(Cn1cc(C)nc1C)c1ccc(Cl)cc1 | [
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
... | [
0.04,
0.07,
0.07,
0.14,
0.45,
0.32,
0.5,
1,
0.4,
0.49,
0.32,
0.04,
0.02,
0.34,
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0.3,
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0.04,
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0.11,
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0.44,
0.27,
0.25,
0.22,
0.19,
0.42,
0.53,
0.25,
0.56,
0.25,
0.45,
0.... |
CC1=CCCCC1NCC1CC(C2CC2)C1 | [
27,
28,
29,
30,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
63,
65,
66,
67,
68,
69,
70,
71,
77,
78,
79,
80,
81,
82,
83,
84,
85,
91,
92,
93,
94,
95,
96,
97,
98,
103,
104,
105,
106,
107,
108,
109,... | [
0.17,
0.09,
0.16,
0.16,
0.42,
0.12,
0.83,
0.3,
0.61,
0.29,
0.07,
0.08,
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0.5,
0.47,
0.16,
0.58,
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0.69,
0.38,
0.55,
0.43,
0.36,
0.62,
0.12,
0.61,
0.29,
0.52,
... |
COC(=O)c1cc(C)cc(NC(=O)C2CC3(CCC3)C2)c1 | [
26,
27,
28,
29,
33,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
87,
88,
89,
90,
91,
92,
93,
94,
95,
... | [
0.02,
0.13,
0.06,
0.09,
0.06,
0.05,
0.4,
0.19,
0.61,
0.24,
0.14,
0.21,
0.19,
0.01,
0.16,
0.1,
0.4,
0.2,
0.8,
0.18,
0.18,
0.06,
0.37,
0.1,
0.08,
0.3,
0.11,
0.3,
0.22,
0.58,
0.12,
0.03,
0.01,
0.1,
0.04,
0.42,
0.13,
0.47,
0.15,
0.27,
0.29,... |
CC(C)(C)OC(=O)N1CCC(C)(C(O)CC(=O)O)C1 | [
15,
16,
26,
27,
28,
29,
30,
31,
33,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
... | [
0.02,
0,
0.06,
0.19,
0.14,
0.25,
0.07,
0.09,
0,
0.04,
0.05,
0.1,
0.28,
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0.54,
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0.29,
0.36,
0.14,
0.02,
0.03,
0.09,
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0.41,
1,
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0.13,
0.07,
0.1,
0.04,
0.16,
0.16,
0.14,
0.17,
0.03,
0.1,
0.01,
0,
0.0... |
CCC(NC(=O)C1C2CCC(=O)C21)C1CC1(C)C | [
27,
29,
38,
39,
40,
41,
42,
43,
44,
51,
52,
53,
54,
55,
56,
57,
58,
60,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
91,
92,
93,
94,
95,
96,
97,
98,
99,
104,
105,
106,
107,
... | [
0.07,
0.05,
0.01,
0.37,
0.22,
1,
0.25,
0.74,
0.22,
0.15,
0.15,
0.45,
0.22,
0.89,
0.44,
0.15,
0.11,
0.04,
0.04,
0.04,
0.25,
0.18,
0.49,
0.4,
0.69,
0.34,
0.09,
0.12,
0.01,
0.46,
0.2,
0.49,
0.26,
0.43,
0.46,
0.57,
0.3,
0.13,
0.14,
0.35,
0.... |
CCCc1ccc(CC(O)Cn2cncn2)cc1 | [
18,
26,
27,
28,
29,
30,
33,
34,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
77,
78,
79,
80,
81,
82,
83,
84,
85,
89,
90,
91,
92,
93,
95,
... | [
0.02,
0.04,
0.23,
0.35,
0.19,
0.18,
0.06,
0.01,
0.06,
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0.3,
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0.34,
0.35,
0.6,
0.11,
0.16,
0.4,
0.3,
0.39,
0.2,
0.46,
0.39,
0.22,
0,
0.14,
0.02,
0.01,
0.22,
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0.17,
0.28,
0.28,
0.28,
0.37,
0.11,
0.12,
0.5,
0.42,
0.27,... |
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