Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
|---|---|---|
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O=S(=O)(NCC#CCO)c1cc[nH]n1 | [
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CCN(Cc1cccc2c1CCOC2)C(C)C(=O)O | [
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31,
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O=C(CC1CCCCC1)C(O)C1CNCC12CCC2 | [
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31,
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CC(C)c1cc(NC2CCCC(C)C2C)nc(NN)n1 | [
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CN(CC1CC(F)C1)CC(C)(CS)C(C)(C)C | [
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C=CCC(CC=C)OC1CCC(C#N)(NC2CC2)C1 | [
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CCC=CCNC(=O)N1CCC2CC1(C(=O)O)C2 | [
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NC(=O)N1CC(NC2CCN(C3CC3)C2=O)C1 | [
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CC1(CNC(=O)Cn2ccc(C(=O)O)n2)CCC1 | [
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94,
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0.45,
0.22,
0.71,
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0.19,... |
C#CC(NC(C)C1CCC(C)CC1)C(C)C | [
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CC1(C)C(CN)CC1(O)c1cnn2c1OCCC2 | [
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0.17,
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0.0... |
CCCN1CCC(O)(C(=O)c2ncnn2C)C1 | [
33,
38,
39,
40,
41,
42,
43,
44,
45,
51,
52,
53,
54,
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56,
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84,
85,
86,
91,
94,
95,
96,
97,
98,
99,
100,
101,
103,
107,
108,
... | [
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0,
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CCCC(N)C(CC)N(C)C1CCC12CCC2 | [
28,
29,
30,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
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85,
86,
87,
91,
92,
93,
95,
96,
97,
98,
101,
105,
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0.02,
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CONCC(=O)NC1(C2CCCO2)CCC1 | [
25,
26,
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28,
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31,
33,
34,
38,
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78,
79,
80,
81,
82,
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84,
85,
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O=C1NCCNC1C(=O)N1CCC2CCCCC21 | [
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87,
93,
94,
95,
96,
97,
98,
99,
106,
107,
108,
109,
110,
111,
112,
113... | [
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0.... |
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