Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
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30,
31,
32,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
76,
77,
78,
79,
80,
81,
82,
... | [
0,
0.01,
0.03,
0.05,
0.02,
0.13,
0.1,
0.19,
0.04,
0.02,
0.01,
0.05,
0.01,
0.01,
0.04,
0.07,
0.36,
0.2,
0.51,
0.4,
0.36,
0.15,
0.08,
0.04,
0.14,
0.17,
0.27,
0.17,
0.34,
0.33,
0.49,
0.25,
0.13,
0.08,
0.1,
0.12,
0.29,
0.26,
0.36,
0.18,
0.2... |
CCCc1cccc(C(NN)C2CC23CCOCC3)c1 | [
17,
27,
28,
29,
30,
36,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
... | [
0.03,
0.21,
0.12,
0.11,
0.11,
0,
0.1,
0.4,
0.21,
0.5,
0.2,
0.54,
0.37,
0.19,
0.14,
0.29,
0.15,
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0.07,
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0.26,
0.16,
0.06,
0.19,
0.03,
0.42,
0.14,
0.36,
0.05,
0.11,
0.22,
0.69,
0.21,
0.06,
0.4,
0.23,
0.31,
0.09,
0.22,
0.12... |
CC1(CC(=O)C(C#N)c2cnsc2)CCCC1 | [
33,
34,
36,
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
74,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
90,
91,
92,
... | [
0.09,
0.04,
0,
0.13,
0.28,
0.75,
0.45,
1,
0.29,
0.11,
0.16,
0.53,
0.05,
0.02,
0.13,
0.24,
0.34,
0.61,
0.4,
0.49,
0.3,
0.13,
0.24,
0.02,
0.12,
0.01,
0.09,
0.14,
0.13,
0.26,
0.36,
0.53,
0.45,
0.81,
0.5,
0.19,
0.24,
0.06,
0.05,
0.25,
0.19,... |
CCC1CCC(C(NC)c2sc(C)nc2C)O1 | [
27,
28,
29,
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
... | [
0.09,
0.1,
0.05,
0.04,
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0.02,
0.04,
0.07,
0.43,
0.2,
0.48,
0.55,
0.33,
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0.32,
0.19,
0.19,
0.09,
0.15,
0.1,
0.28,
0.27,
0.48,
0.48,
0.37,
0.49,
0.34,
0.31,
0.25,
0.11,
0.09,
0.07,
0.16,
0.15,
0.41,
0.38,
0.38,
0.29,
1,
0.63,
0.3... |
Cc1cccc2c1OCC(Nc1ncnc(-c3ccccc3)n1)C2 | [
28,
39,
40,
41,
42,
43,
44,
50,
51,
52,
53,
54,
55,
62,
63,
64,
65,
66,
67,
68,
69,
75,
76,
77,
78,
79,
80,
81,
82,
88,
89,
90,
91,
92,
93,
102,
103,
104,
105,
106,
113,
114,
115,
116,
117,
118,
119,
120,
121,
128,
1... | [
0.03,
0.26,
0.09,
0.12,
0.08,
0.18,
0.1,
0.13,
0.28,
0.15,
0.17,
0.13,
0.07,
0.09,
0.26,
0.12,
0.28,
0.11,
0.13,
0.1,
0.06,
0.03,
0.19,
0.49,
0.24,
0.12,
0.02,
0.01,
0.02,
0.04,
0.29,
0.31,
0.47,
0.08,
0.02,
0.23,
0.51,
0.45,
0.21,
0.12,
... |
CCCCCC1CC(N(C)c2ccnc(C(C)=O)c2)C1 | [
28,
29,
30,
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,
85,
86,
87,
88,
89,
90,
... | [
0.05,
0.02,
0.01,
0.23,
0.05,
0.59,
0.36,
1,
0.4,
0.22,
0.09,
0.06,
0.04,
0.1,
0.19,
0.15,
0.27,
0.25,
0.46,
0.43,
0.31,
0.23,
0.11,
0.22,
0.06,
0.01,
0.08,
0.04,
0.19,
0.17,
0.39,
0.28,
0.25,
0.18,
0.13,
0.08,
0.23,
0.12,
0.14,
0.08,
0... |
COc1cccc(C(N)C2Cc3nncn3C2)n1 | [
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,
... | [
0.04,
0.04,
0.1,
0.09,
0.19,
0.47,
0.41,
0.73,
1,
1,
0.81,
0.29,
0.07,
0.02,
0.01,
0.05,
0.26,
0.34,
0.52,
0.67,
0.61,
0.59,
0.46,
0.26,
0.15,
0.06,
0.14,
0.14,
0.2,
0.3,
0.33,
0.35,
0.4,
0.52,
0.75,
0.47,
0.34,
0.28,
0.17,
0.08,
0.11,
... |
Cc1cc(C)c(Oc2cc(=O)[nH]c(C(C)C)n2)cc1N | [
33,
34,
38,
39,
40,
41,
42,
43,
44,
45,
46,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
... | [
0.04,
0.04,
0.02,
0.29,
0.17,
0.42,
0.36,
0.34,
0.25,
0.1,
0.02,
0.04,
0.13,
0.28,
0.24,
0.26,
0.17,
0.17,
0.11,
0.14,
0.08,
0.04,
0.06,
0.07,
0.22,
0.13,
0.31,
0.2,
0.18,
0.25,
0.14,
0.26,
0.19,
0.06,
0.03,
0.02,
0.08,
0.13,
0.37,
0.22,
... |
CN1CC(C)(C)C1COC(=O)c1n[nH]cc1N | [
28,
39,
40,
41,
42,
43,
44,
45,
51,
52,
53,
54,
55,
56,
57,
58,
59,
63,
65,
66,
67,
68,
69,
70,
78,
79,
80,
81,
82,
92,
93,
94,
96,
107,
108,
121,
122,
135,
136,
137,
138,
149,
150,
163,
178,
179,
180,
194,
223,
238,
... | [
0.05,
0.38,
0.23,
0.59,
0.99,
0.27,
0.62,
0.2,
0.07,
0.32,
0.4,
0.4,
0.51,
0.5,
0.13,
0.27,
0.04,
0.09,
0.24,
0.18,
0.37,
0.49,
0.34,
0.08,
0.09,
0.22,
0.41,
0.02,
0.64,
0.58,
0.44,
0.18,
0.08,
0.19,
0.04,
0.12,
0.09,
0.15,
0.74,
0.06,
... |
CC1(C)CC1CCN1CCCC(C(=N)N)C1 | [
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
89,
91,
... | [
0.03,
0.09,
0.04,
0.03,
0.04,
0.09,
0.46,
0.25,
0.96,
1,
0.76,
0.72,
0.12,
0.07,
0.01,
0.02,
0.11,
0.25,
0.2,
0.43,
0.37,
0.86,
0.75,
0.6,
0.59,
0.32,
0.14,
0.04,
0.04,
0.08,
0.09,
0.26,
0.18,
0.45,
0.52,
0.57,
0.91,
0.66,
0.48,
0.13,
0... |
COc1ccc(C#N)c(N2C(CO)CCC23CCC3)c1 | [
31,
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,
84,
85,
86,
... | [
0.02,
0.03,
0.01,
0,
0.02,
0.06,
0.16,
0.12,
0.35,
0.23,
0.27,
0.15,
0.29,
0.03,
0.01,
0.02,
0.13,
0.2,
0.14,
0.24,
0.15,
0.3,
0.18,
0.2,
0.1,
0.09,
0.04,
0.05,
0.1,
0.18,
0.14,
0.19,
0.12,
0.2,
0.14,
0.22,
0.17,
0.15,
0.07,
0.1,
0.1,
... |
Cc1cccc2c1CN(c1c(N)ccc(Cl)c1Cl)CC2 | [
35,
36,
38,
39,
40,
41,
42,
43,
44,
45,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
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,
89,
90,
91,
92,
93,
94,
... | [
0.01,
0.11,
0.04,
0.28,
0.15,
0.42,
0.2,
0.34,
0.34,
0.03,
0.11,
0.21,
0.37,
0.26,
0.26,
0.1,
0.09,
0.04,
0.09,
0.03,
0.02,
0.16,
0.39,
0.15,
0.6,
0.16,
0.11,
0.06,
0.11,
0.06,
0.01,
0.05,
0.18,
0.25,
0.23,
0.62,
0.36,
0.37,
0.08,
0.12,
... |
CCc1cccc(C(O)C2CC3CC2C3)c1 | [
26,
27,
28,
29,
31,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
89,
90,
91,
92,
93,
94,
... | [
0.01,
0.24,
0.06,
0.14,
0.08,
0.04,
0.4,
0.17,
0.66,
0.12,
0.71,
0.16,
0.12,
0.21,
0.44,
0.25,
0.43,
0.06,
0.55,
0.05,
0.36,
0.11,
0.1,
0.37,
0.2,
0.53,
0.21,
0.44,
0.11,
0.24,
0.07,
0.2,
0.04,
0.09,
0.04,
0.17,
0.69,
0.44,
0.69,
0.2,
0... |
Cc1cccc(C)c1C(C)OC(=O)C1CC1 | [
15,
25,
26,
27,
28,
29,
31,
32,
33,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
74,
75,
77,
78,
79,
80,
81,
82,
83,
84,
86,
87,
89,
90,
91,
92,
93,
97,
... | [
0.01,
0,
0.12,
0.33,
0.09,
0.25,
0.06,
0,
0,
0.06,
0.43,
0.18,
0.56,
0.08,
0.37,
0.12,
0.07,
0.14,
0.24,
0.14,
0.21,
0.09,
0.27,
0.02,
0.05,
0.11,
0.21,
0.08,
0.28,
0.08,
0.17,
0.07,
1,
0.09,
0.04,
0.01,
0.04,
0.41,
0.27,
0.34,
0.05,
... |
CCCCC(CC)(CN)CC1CC(SC)C1 | [
26,
27,
28,
29,
30,
31,
32,
33,
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,
77,
78,
79,
80,
81,
82,
83,
84,
... | [
0.03,
0.28,
0.15,
0.33,
0.41,
0.01,
0.01,
0.01,
0.34,
0.05,
0.8,
0.3,
0.68,
0.38,
0.29,
0.04,
0.04,
0.1,
0.05,
0.04,
0.17,
0.12,
0.45,
0.23,
1,
0.45,
0.79,
0.23,
0.18,
0.14,
0.29,
0.04,
0.06,
0.04,
0.28,
0.15,
0.58,
0.27,
0.64,
0.38,
0.... |
CNc1cncc(NCCc2nc(=O)o[nH]2)c1 | [
27,
28,
29,
30,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
57,
58,
59,
63,
64,
65,
66,
67,
68,
69,
76,
77,
78,
81,
82,
83,
84,
94,
95,
96,
97,
106,
107,
111,
112,
113,
114,
120,
121,
122,
123,
... | [
0.1,
0.15,
0.12,
0.13,
0.02,
0.03,
0.11,
0.31,
0.21,
0.28,
0.28,
0.16,
0.32,
0.03,
0.06,
0.15,
0.18,
0.18,
0.25,
0.13,
0.09,
0.09,
0.05,
0.04,
0.11,
0.14,
0.24,
0.31,
0.21,
0.24,
0.02,
0.02,
0.01,
0.11,
0.14,
0.04,
0.04,
0.55,
0.48,
0.13,... |
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