Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
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95,
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CC(C)(CNc1cc(C(N)=O)c(N)cn1)C(N)=O | [
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0... |
CC(C)c1nnsc1C(CC1CC12CCC2)NN | [
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34,
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38,
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O=C(O)CC(CC(=O)NC1CCCOC1)C1CC1 | [
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26,
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CC(C)C(C)(NC1CC2CC=CCC2C1)C(=O)O | [
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42,
43,
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45,
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91,
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93,
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103... | [
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0.82,
0.27,
0.21,
0.15,
0.13,
0.03,
0.26,
0.3... |
CC1CCC(CO)CN1c1cccc2ccnn12 | [
30,
31,
33,
34,
36,
37,
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41,
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44,
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74,
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79,
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81,
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0.4,
0.23,
0.41,
0.29,
0.29,
0.21,
0.15,
0.08,
... |
CCNc1nnc(SC(C#N)CCc2ccccc2)s1 | [
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27,
28,
32,
33,
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CCOC(c1ccccc1)C(N)c1nc(C)ccc1F | [
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0.79,... |
CC(C)C(C(=O)Nc1nn(C)c2ccccc12)c1cccnc1 | [
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34,
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1... | [
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0.15,... |
C1CCC2(CC1)CN(CCOC1CC1)CCO2 | [
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39,
40,
41,
42,
43,
44,
45,
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50,
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0.18,
0.12,
0.28,
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0.13... |
NNC(c1ccc2c(c1)OCCO2)C1C2COCC21 | [
27,
28,
29,
30,
31,
32,
33,
34,
36,
37,
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40,
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71,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
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0.51,
0.38,
0.38,
0.07,
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COC(=O)CC(NC(=O)C1CC2(CCOC2)C1)C(=O)O | [
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15,
16,
17,
18,
25,
26,
27,
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29,
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65,
66,
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68,
69,
70,
71,
72,
73,
74,
75,
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0.01,
0.01,
0.09,
0.28,
0.23,
0.55,... |
O=C(CCc1ccco1)NCC1CCC2(CCOCC2)O1 | [
26,
27,
28,
29,
31,
33,
38,
39,
40,
41,
42,
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45,
46,
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70,
71,
72,
73,
74,
75,
77,
78,
79,
80,
81,
82,
83,
84,
85,
... | [
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0.05,
0.11,
0.07,
0.24,
0.17,
0.41,
0.2,
0.42,
0.21,
0.37,
... |
CN1CCC(OC(=O)C(N)C2CC=CCC2)C1 | [
15,
27,
28,
29,
30,
33,
34,
36,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
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70,
71,
72,
73,
74,
77,
78,
79,
80,
81,
82,
85,
91,
92,
93,
94,
... | [
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0.04,
0.08,
0.27,
0.45,
0.39,
0.61,
0.2,
0.13,
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0.... |
NCC1CCN1CCc1ccc2c(c1)CCO2 | [
18,
27,
28,
30,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
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62,
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82,
83,
84,
87,
89,
90,
91,
92,
94,
96,
97,
98,
103,
104,
105,
1... | [
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0.36,
0.41,
0.15,
0.23,
0.32,
0.3,
0.5,
0.11... |
CCN(CC)C(C)(C)C(O)c1cccc(C(C)C)c1 | [
26,
27,
28,
29,
30,
37,
38,
39,
40,
41,
42,
43,
44,
50,
51,
52,
53,
54,
55,
56,
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66,
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70,
71,
72,
73,
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78,
79,
81,
84,
86,
87,
89,
91,
92,
102,
103,
104,
105,
106,
114,
... | [
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0.38,
0.11,
0.01,
0.12,
0.32,
0.2,
0.24,
0.05,
0.... |
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