Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
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34,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
... | [
0.01,
0,
0.05,
0.11,
0.14,
0.14,
0.19,
0.11,
0.06,
0,
0.02,
0.21,
0.12,
0.63,
0.36,
0.66,
0.58,
0.57,
0.21,
0.06,
0.14,
0.21,
0.1,
0.31,
0.45,
1,
0.81,
0.66,
0.26,
0.23,
0.31,
0.09,
0.06,
0.1,
0.07,
0.11,
0.15,
0.44,
0.34,
0.64,
0.34,
... |
CC(C)C(CO)N(C)C(=O)C1CCCC(C(=O)O)C1 | [
25,
26,
27,
28,
29,
30,
31,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
90,
91,
92,
... | [
0,
0.09,
0.37,
0.19,
0.35,
0.22,
0.14,
0.29,
0.05,
0.62,
0.33,
0.52,
0.32,
0.36,
0.28,
0.01,
0.11,
0.02,
0.27,
0.2,
1,
0.49,
0.24,
0.13,
0.19,
0.02,
0.01,
0.02,
0.19,
0.08,
0.32,
0.21,
0.3,
0.27,
0.35,
0.98,
0.7,
0.43,
0.14,
0.09,
0.25,... |
CC1(C)CC(C(=O)N2CC3CC2CN3)CO1 | [
30,
33,
38,
39,
40,
41,
42,
43,
44,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
91,
92,
93,
94,
95,
96,
97,
98,
... | [
0.06,
0.01,
0.06,
0.29,
0.13,
0.58,
0.57,
0.57,
0.32,
0.03,
0.07,
0.08,
0.08,
0.19,
0.27,
0.47,
0.49,
0.3,
0.25,
0.05,
0.02,
0,
0.01,
0.05,
0.13,
0.1,
0.3,
0.48,
0.34,
0.38,
0.13,
0.12,
0.08,
0.01,
0,
0.09,
0.04,
0.14,
0.22,
0.17,
0.51,... |
CCOC(=O)CC1CCNC1(C)C1CCCCC1 | [
25,
26,
27,
28,
29,
30,
31,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
... | [
0,
0.08,
0.26,
0.08,
0.32,
0.05,
0.03,
0.03,
0.03,
0.07,
0.04,
0.09,
0.56,
0.29,
0.93,
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0.68,
0.49,
0.19,
0.15,
0.02,
0.08,
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0.17,
0.42,
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1,
0.54,
0.35,
0.11,
0.16,
0.14,
0.17,
0.03,
0.08,
0.01,
0.29,
0.13,
0.6,
0.4... |
COC(C)CCN(C)Cc1cc2c(s1)CCCCC2 | [
29,
33,
41,
42,
43,
45,
46,
47,
51,
53,
54,
55,
56,
57,
58,
59,
60,
61,
65,
69,
70,
71,
72,
73,
75,
77,
78,
79,
83,
84,
85,
88,
89,
90,
91,
92,
97,
98,
99,
100,
102,
103,
105,
110,
111,
115,
116,
117,
120,
121,
122,
... | [
0.03,
0.02,
0.22,
0.19,
0.21,
0.27,
0.02,
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0.01,
0.11,
0.04,
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0.06,
0.12,
0.71,
1,
0.18,
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0.06,
0.15,
0.05,
0.09,
0.07,
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0.03,
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0.06,
0.09,
0.04,
0.1,
0.04,
0.31,
0.16,
0.11,
0.42,
0.01,
0.04,
0.12,
0.18,
0.04,
... |
Cc1csc(CNC(=O)C2C(N)C3CCCC32)c1 | [
28,
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
91,
... | [
0.03,
0.06,
0.02,
0.03,
0.05,
0.14,
0.61,
0.3,
0.93,
0.37,
0.52,
0.37,
0.52,
0.08,
0.19,
0.33,
0.33,
0.56,
0.29,
0.59,
0.29,
0.17,
0.31,
0.13,
0.24,
0,
0.13,
0.09,
0.42,
0.24,
0.61,
0.33,
0.27,
0.45,
0.35,
0.75,
0.31,
0.11,
0.03,
0.59,
... |
CC1CCCN1CCOC1CC(CC(=O)O)C12CCC2 | [
33,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
87,
88,
89,
91,
92,
93,
94,
... | [
0.03,
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0.28,
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0.51,
0.32,
0.23,
0.47,
0.14,
0.13,
0.04,
0.06,
0.4,
0.17,
0.51,
0.41... |
COC1CCCC(N2CC3OCC(CO)C3C2)C1 | [
26,
27,
28,
29,
30,
31,
32,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
63,
65,
66,
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68,
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71,
72,
73,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
89,
91,
92,
... | [
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0.37,
0.17,
0.12,
0.04,
0.03,
0.04,
0.14,
0.15,
0.47,
0.48,
0.5,
0.49,
0.42,
0.16,
0.51,
0.15,
0.08,
0.... |
Cc1ccccc1C1(C(=O)OCC(=O)c2ccc(C#N)cc2)CCCC1 | [
26,
27,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
59,
62,
63,
64,
65,
66,
67,
68,
69,
70,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
89,
90,
91,
92,
93,
94,
95,
96,
97,
... | [
0.01,
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0.08,
0.07,
0.15,
0.17,
0.28,
0.2,
0.23,
0.09,
0.19,
0.11,
0.07,
0.0... |
CN1CCN(C(=O)CNc2ccccc2)C(CO)C1 | [
27,
28,
29,
30,
31,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
74,
76,
77,
78,
79,
82,
83,
84,
91,
92,
93,
94,
95,
97,
99,
100,
101,
104,
105,
106,
107,
... | [
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1,
0.24,
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0,
0.05,
0.45,
0.1,
0.02,
0.24,
0.36,
0.1,
0.08,
0.13,
... |
Cc1cccc(C(C)NC(=O)CCOc2ccc3ccccc3c2)c1 | [
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
62,
63,
64,
65,
66,
68,
69,
70,
71,
72,
74,
75,
76,
77,
78,
79,
80,
85,
86,
87,
88,
89,
90,
91,
92,
93,
95,
99,
101,
102,
10... | [
0.01,
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0.01,
0.06,
0.08,
0.12,
0.12,
0.1,
0.04,
0.02,
0.33,
0.2,
0.23,
0.07,
0.02,
0.07... |
Fc1cccc(OCCN=c2cc[nH]c3cccnc23)c1 | [
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
61,
62,
63,
64,
65,
66,
68,
69,
70,
71,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
89,
90,
91,
92,
93,
94,
95,
96,
97,
102,
103,
104,
1... | [
0.08,
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0.41,
0.22,
0.09,
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0.12,
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0.15,
0.13,
0.21,
0.06,
0.06,
0.05,
0.34,
0.24,
0.54,
0.26,
0.13,
0.01,
0.21,
0.16,
0.23,
0.14,... |
Cc1cnc(C(O)c2csc(C3CC3)c2)c(C)c1 | [
27,
33,
34,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
55,
57,
58,
59,
60,
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,
91,
... | [
0.01,
0.04,
0.03,
0.02,
0.23,
0.1,
0.23,
0.05,
0.11,
0.04,
0.36,
0.05,
0.08,
0.04,
0.14,
0.06,
0.18,
0.09,
0.1,
0.13,
0.08,
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0.04,
0.05,
0.15,
0.1,
0.25,
0.13,
0.19,
0.04,
0.16,
0.12,
0.2,
0.04,
0.05,
0.03,
0.07,
0.04,
0.25,
0.13,
... |
CCNCc1c(Cl)nc(Cl)n1C1CC2(CC(C)C2)C1 | [
18,
26,
27,
28,
29,
30,
33,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
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,
... | [
0.02,
0.03,
0.11,
0.14,
0.24,
0.1,
0.07,
0.06,
0.26,
0.07,
0.19,
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0.32,
0.18,
0.5,
0.51,
0.5,
0.5,
0.32,
0.18,
0.11,
0.1,
... |
CC(CC(N)=O)NS(=O)(=O)CC(=O)O | [
12,
13,
14,
15,
16,
17,
18,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
... | [
0.03,
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0.08,
0.12,
0.18,
0.01,
0.06,
0.14,
0.26,
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0.33,
0.13,
0.08,
0.07,
0.06,
0.02,
0.03,
0.07,
0.08,
0.11,
0.5,
0.77,
1,
0.73,
0.45,
0.19,
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0.07,
0.08,
0.16,
0.07,
0.16,
0.22,
0.34,
0.56,
0.06,
0.29,
... |
CC(CF)N(C)C1(CN)COc2ccccc2C1 | [
12,
15,
16,
17,
18,
26,
27,
28,
29,
30,
31,
32,
33,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
... | [
0,
0.06,
0.03,
0.05,
0.07,
0.03,
0.19,
0.14,
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0.15,
0.02,
0.04,
0.1,
0.09,
0.25,
0.62,
0.33,
0.55,
0.76,
1,
0.73,
0.27,
0.08,
0.26,
0.49,
0.28,
0.4,
0.21,
0.42,
0.67,
0.3,
0.46,
0.28,
0.11,
0,
0.19,
0.47,
0.18,
0.61,
0.13,
... |
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