Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
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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,
... | [
0.02,
0.01,
0.02,
0.01,
0.05,
0.09,
0.16,
0.4,
0.29,
0.34,
0.82,
0.27,
0.64,
0.23,
0.08,
0.03,
0.24,
0.31,
0.26,
0.26,
0.16,
0.25,
0.31,
0.35,
1,
0.18,
0.04,
0.1,
0.2,
0.3,
0.23,
0.21,
0.09,
0.06,
0.14,
0.03,
0.12,
0.2,
0.2,
0.21,
0.13,... |
COC(C1CC1)C(C)NC1CCCc2ccsc21 | [
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,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
... | [
0.05,
0.03,
0,
0.02,
0.02,
0.43,
0.23,
0.6,
0.36,
0.45,
0.4,
0.89,
0.08,
0.23,
0.02,
0.07,
0.15,
0.25,
0.07,
0.29,
0.13,
0.3,
0.2,
0.3,
0.36,
0.44,
0.15,
0.15,
0.12,
0.21,
0.05,
0.3,
0.08,
0.17,
0.13,
0.48,
0.38,
0.52,
0.32,
0.17,
0.18,... |
CCc1cnc(CN(C)C(CN)C(CC)CC)s1 | [
30,
32,
39,
40,
41,
42,
43,
44,
45,
46,
47,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
90,
91,
93,
... | [
0.05,
0.03,
0.21,
0.1,
0.55,
0.56,
0.62,
0.39,
0.45,
0.2,
0.1,
0.01,
0.07,
0.17,
0.11,
0.17,
0.19,
0.56,
0.51,
0.63,
0.41,
0.09,
0.19,
0.06,
0.05,
0.1,
0.19,
0.11,
0.18,
0.15,
0.32,
0.61,
0.33,
0.3,
0.44,
0.26,
0.17,
0.08,
0.22,
0.16,
0... |
COC1CCN(CC2(CN)CCCC(C)C2)C1C | [
29,
30,
31,
32,
33,
34,
36,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
91,
... | [
0,
0.18,
0.06,
0.04,
0.05,
0.01,
0.02,
0.35,
0.2,
1,
0.91,
0.59,
0.86,
0.59,
0.15,
0.07,
0.08,
0.19,
0.13,
0.41,
0.35,
0.93,
0.73,
0.49,
0.55,
0.16,
0.15,
0.08,
0.02,
0.07,
0.03,
0.22,
0.1,
0.53,
0.42,
0.49,
0.54,
0.2,
0.32,
0.08,
0.17,... |
CC1=C(C)CC(COC2CC3CC2CN3)CC1 | [
26,
27,
28,
29,
30,
31,
33,
34,
36,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
... | [
0.02,
0.16,
0.08,
0.18,
0.19,
0.05,
0.07,
0.04,
0.03,
0.02,
0.4,
0.19,
0.71,
0.4,
0.47,
0.4,
0.17,
0.03,
0.01,
0.08,
0.16,
0.11,
0.42,
0.24,
0.62,
0.28,
0.37,
0.29,
0.12,
0.09,
0.05,
0,
0.32,
0.25,
0.69,
0.44,
0.49,
0.41,
0.29,
0.06,
0.... |
CCN1CCN(CC(C)(N)C(=O)OC)CC1 | [
15,
26,
27,
28,
29,
30,
31,
32,
33,
38,
39,
40,
41,
42,
43,
44,
45,
52,
53,
54,
55,
56,
57,
58,
59,
60,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
80,
81,
82,
83,
84,
85,
86,
87,
88,
95,
96,
97,
98,
99,
... | [
0.08,
0.05,
0.18,
0.26,
0.32,
0.22,
0.14,
0.01,
0,
0.01,
0.21,
0.16,
0.42,
0.96,
0.44,
0.38,
0.22,
0.06,
0.14,
0.33,
0.37,
0.78,
0.59,
0.4,
0.3,
0.04,
0,
0.01,
0.01,
0.07,
0.23,
0.22,
1,
0.47,
0.86,
0.2,
0.18,
0.01,
0.02,
0.08,
0.06,
... |
Cc1ccc2oc(C(CC3COCCO3)NN)cc2c1 | [
14,
15,
16,
17,
18,
26,
27,
28,
29,
30,
31,
32,
33,
34,
36,
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
... | [
0.01,
0.03,
0.02,
0.01,
0.01,
0.02,
0.07,
0.11,
0.1,
0.14,
0.16,
0.01,
0.02,
0.01,
0.03,
0.02,
0.09,
0.26,
0.15,
0.23,
0.26,
0.18,
0.43,
0.25,
0.1,
0.02,
0.01,
0.21,
0.34,
0.2,
0.18,
0.15,
0.19,
0.29,
0.3,
0.37,
0.05,
0.04,
0.08,
0.18,
... |
N=c1cc(C(=O)N2CCC(N3CC(N)C3)CC2)[nH][nH]1 | [
16,
17,
18,
28,
33,
34,
36,
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
... | [
0.01,
0,
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0.08,
0.08,
0.05,
0.09,
0.07,
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0.39,
0.3,
0.58,
1,
0.83,
0.68,
0.44,
0.14,
0.09,
0.05,
0.1,
0.19,
0.24,
0.31,
0.39,
0.51,
0.97,
0.61,
0.28,
0.14,
0.06,
0.06,
0.08,
0.16,
0.17,
0.2,
0.25,
0.3,
0.42,
0.38,
0.49,
0.33,
... |
Cc1ncnc(C(N)C(O)c2ccccc2Cl)c1C | [
26,
27,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
49,
50,
51,
52,
53,
54,
55,
57,
62,
63,
64,
65,
66,
67,
68,
69,
71,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
87,
89,
90,
91,
92,
93,
94,
95,
96,
97,
99,
101,... | [
0.01,
0.06,
0.1,
0.01,
0.06,
0.16,
0.08,
0.29,
0.23,
0.27,
0.2,
0.1,
0.03,
0.18,
0.37,
0.18,
0.21,
0.12,
0.15,
0.01,
0.07,
0.12,
0.02,
0.16,
0.17,
0.16,
0.12,
0.1,
0,
0.21,
0.14,
0.24,
0.14,
0.71,
0.39,
0.2,
0.22,
0.22,
0.16,
0.13,
0.07... |
CSCCNCc1cn(-c2ccncc2)nc1C | [
15,
16,
26,
27,
28,
29,
33,
34,
35,
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,
72,
73,
74,
75,
76,
77,
78,
79,
80,
... | [
0,
0,
0.03,
0.03,
0.18,
0.05,
0.05,
0,
0.07,
0.09,
0.21,
0.52,
0.32,
0.59,
1,
0.4,
0.58,
0.63,
0.5,
0.54,
0.36,
0.19,
0.33,
0.54,
0.6,
0.41,
0.48,
0.14,
0.46,
0.28,
0.26,
0.39,
0.35,
0.89,
0.3,
0.5,
0.33,
0.87,
0.52,
0.4,
0.21,
0.26,
... |
CNC(c1cncc(OC)c1)C(C)(O)c1ccncc1 | [
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
74,
75,
76,
77,
78,
... | [
0.07,
0.04,
0.07,
0.08,
0,
0.15,
0.34,
0.36,
0.35,
0.12,
0.19,
0.02,
0.1,
0.1,
0.12,
0.19,
0.31,
0.82,
0.3,
0.64,
0.4,
0.57,
0.57,
0.27,
0.01,
0.11,
0.5,
0.85,
0.65,
0.51,
0.36,
0.46,
0.34,
0.54,
0.15,
0.65,
0.27,
0.11,
0.24,
0.47,
0.42... |
Cc1cncc(NCc2cccc3c2OC(C)(C)C3)c1 | [
27,
33,
34,
36,
38,
39,
40,
41,
42,
43,
50,
51,
52,
53,
54,
55,
57,
62,
63,
64,
65,
66,
67,
68,
69,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
89,
90,
91,
92,
93,
94,
95,
96,
97,
101,
102,
103,
104,
105,
106,
107,
108... | [
0.02,
0.02,
0.02,
0,
0.05,
0.35,
0.19,
0.39,
0.05,
0.08,
0.13,
0.31,
0.22,
0.29,
0.13,
0.18,
0,
0.06,
0.23,
0.13,
0.36,
0.13,
0.18,
0.07,
0.07,
0.02,
0.04,
0.1,
0.46,
0.32,
0.35,
0.17,
0.15,
0.04,
0.1,
0.18,
0.07,
0.42,
0.15,
0.16,
0.05... |
CC(C)(C)c1ccc(N2CCC3C(CN)C3C2)nc1 | [
17,
18,
26,
27,
28,
29,
30,
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,
... | [
0.01,
0.02,
0.05,
0.14,
0.19,
0.17,
0.23,
0.01,
0.01,
0.01,
0.01,
0.02,
0.27,
0.11,
0.5,
0.41,
0.34,
0.41,
0.08,
0.04,
0.06,
0.14,
0.13,
0.23,
0.23,
0.36,
0.56,
0.46,
0.27,
0.07,
0.05,
0.02,
0.14,
0.09,
0.26,
0.16,
0.3,
0.24,
0.23,
0.59,
... |
CCc1nccn1C(C)(C(=O)O)C1CCC(N)C1 | [
15,
17,
18,
25,
26,
27,
28,
29,
30,
31,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
49,
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,
... | [
0.01,
0.01,
0.02,
0,
0.05,
0.21,
0.26,
0.28,
0.25,
0.04,
0.04,
0.02,
0.07,
0.23,
0.11,
0.49,
0.45,
0.38,
0.39,
0.29,
0.12,
0.08,
0.14,
0.22,
0.17,
0.24,
0.24,
0.39,
0.66,
1,
0.4,
0.17,
0.06,
0.02,
0.05,
0.14,
0.09,
0.21,
0.13,
0.35,
0.1... |
CCOCC(C)CC(CN)CC(=O)O | [
12,
13,
14,
15,
16,
17,
18,
19,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
... | [
0.01,
0.01,
0.05,
0.16,
0.05,
0.09,
0.18,
0.06,
0.05,
0.2,
0.56,
0.57,
0.79,
1,
0.64,
0.1,
0.09,
0.03,
0.06,
0.09,
0.41,
0.2,
0.7,
0.53,
0.8,
0.53,
0.56,
0.2,
0.04,
0.01,
0.09,
0.06,
0.19,
0.28,
0.53,
0.75,
0.82,
0.66,
0.22,
0.65,
0.37,... |
COCCCCCCC(C)(O)C1CCS(=O)(=O)C1 | [
30,
31,
33,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
77,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
91,
92,
93,
... | [
0.1,
0.12,
0.05,
0.26,
0.12,
0.84,
0.58,
0.75,
0.32,
1,
0.18,
0.07,
0.08,
0.05,
0.11,
0.07,
0.38,
0.29,
0.78,
0.38,
0.45,
0.32,
0.47,
0.19,
0.11,
0.09,
0.11,
0.13,
0.06,
0.43,
0.5,
0.72,
0.58,
0.49,
0.21,
0.33,
0.26,
0.22,
0.15,
0.15,
0... |
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