Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
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CC1CCCC(C=O)(CN2CC(C(C)C)C2)C1 | [
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CC(=O)c1cccc(C(=O)N2CCCC2(C)CO)c1 | [
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CCC1CC1NC(=O)Nc1ccc2occc2c1 | [
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COCC(=O)N1CC(c2ccccc2)OC(C2CC2)C1 | [
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CC1CCC(C(=O)CCCC2CC2C)CC1C | [
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CC(C)CNCC(CCP(C)(C)=O)C(C)C | [
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Cc1cc(C(O)c2cc(C)c(C)s2)c(C)s1 | [
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O=C(NCCC1CC1C1CC1)C1CCNC1C1CC1 | [
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N#Cc1cc(-c2cccc(OC3CCOC3)c2)[nH]n1 | [
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CC1(C)C(N)CC1Cc1nc(=N)[nH]c(=NC2CC2)[nH]1 | [
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CC#CCNC1(CNC(=O)C2CCCCO2)CC1 | [
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83,
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CC(=O)Nc1ccc(Nc2ncnc3cccc(C)c23)cc1C | [
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COCC12COC(CC3C4CNCC3C4)(C1)C2 | [
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COc1cccc(NC2CCCC3(CC3)C2)c1OC | [
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90,
91,
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