record_id stringlengths 14 40 | source stringclasses 4
values | smiles stringlengths 1 628 ⌀ | smiles_canonical stringlengths 1 628 ⌀ | molecular_formula stringlengths 2 19 ⌀ | nmr_frequency stringclasses 453
values | nmr_solvent stringclasses 17
values | atoms listlengths 1 188 ⌀ | h_nmr_peaks listlengths 0 878 ⌀ | c_nmr_peaks listlengths 0 343 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
nmrpeak-mst-nmr:train:100086 | NMRPeak-MST-NMR | Cc1ccc2c(=O)n(CC(=O)O)nnc2c1 | Cc1ccc2c(=O)n(CC(=O)O)nnc2c1 | C10H9N3O3 | null | null | [
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nmrpeak-mst-nmr:train:100087 | NMRPeak-MST-NMR | CN1c2cc(-c3ccnc4ccccc34)sc2C(=O)NC1(C)C | CN1c2cc(-c3ccnc4ccccc34)sc2C(=O)NC1(C)C | C18H17N3OS | null | null | [
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nmrpeak-mst-nmr:train:100088 | NMRPeak-MST-NMR | O=C(c1c(Br)ccc2c1OCO2)N1CCC(O)(Cc2ccccc2)CC1 | O=C(c1c(Br)ccc2c1OCO2)N1CCC(O)(Cc2ccccc2)CC1 | C20H20BrNO4 | null | null | [
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nmrpeak-mst-nmr:train:100089 | NMRPeak-MST-NMR | O=C(CC1CC1)N1CCc2nc(Cl)ccc2C1 | O=C(CC1CC1)N1CCc2nc(Cl)ccc2C1 | C13H15ClN2O | null | null | [
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"C",
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nmrpeak-mst-nmr:train:10009 | NMRPeak-MST-NMR | C[C@H]1CN(Cc2cccc(-c3cc(C#N)ccc3F)c2)CCN1C(=O)OCc1ccccc1 | C[C@H]1CN(Cc2cccc(-c3cc(C#N)ccc3F)c2)CCN1C(=O)OCc1ccccc1 | C27H26FN3O2 | null | null | [
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nmrpeak-mst-nmr:train:100090 | NMRPeak-MST-NMR | C/N=c1\scc(CN2CCNCC2=O)n1C | C/N=c1\scc(CN2CCNCC2=O)n1C | C10H16N4OS | null | null | [
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nmrpeak-mst-nmr:train:100091 | NMRPeak-MST-NMR | CCOC(=O)c1ccc(C(=O)O)c(OC)c1 | CCOC(=O)c1ccc(C(=O)O)c(OC)c1 | C11H12O5 | null | null | [
"C",
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"C",
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"O",
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nmrpeak-mst-nmr:train:100092 | NMRPeak-MST-NMR | COP(=O)(OC)C(Br)C(=O)OCc1ccccc1 | COP(=O)(OC)C(Br)C(=O)OCc1ccccc1 | C11H14BrO5P | null | null | [
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"C",
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... | [
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nmrpeak-mst-nmr:train:100093 | NMRPeak-MST-NMR | CC(C)C1(Cl)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O | CC(C)C1(Cl)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O | C14H13Cl3O4 | null | null | [
"C",
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"Cl",
"C",
"C",
"C",
"C",
"O",
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"O",
"O",
"C",
"Cl",
"C",
"Cl",
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"O"
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nmrpeak-mst-nmr:train:100094 | NMRPeak-MST-NMR | COC(=O)C(C)(C)N(CCC#N)C(=O)OC(C)(C)C | COC(=O)C(C)(C)N(CCC#N)C(=O)OC(C)(C)C | C13H22N2O4 | null | null | [
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"C",
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"C",
"N",
"C",
"C",
"C",
"N",
"C",
"O",
"O",
"C",
"C",
"C",
"C"
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... | [
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nmrpeak-mst-nmr:train:100095 | NMRPeak-MST-NMR | CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCCCNCc3ccncc3)ccc21 | CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCCCNCc3ccncc3)ccc21 | C24H32N4O2 | null | null | [
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"C",
"C",
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"C",
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] | [
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... | [
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nmrpeak-mst-nmr:train:100096 | NMRPeak-MST-NMR | OCCCCCCCC(O)c1ccc2ccccc2c1 | OCCCCCCCC(O)c1ccc2ccccc2c1 | C18H24O2 | null | null | [
"O",
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"C",
"O",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
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] | [
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nmrpeak-mst-nmr:train:100097 | NMRPeak-MST-NMR | CC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc2C#N)CC1 | CC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc2C#N)CC1 | C28H30N4O2 | null | null | [
"C",
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"C",
"C",
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"C",
"C",
"C",
"C",
"N",
"C",
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"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"C",
"C"
] | [
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nmrpeak-mst-nmr:train:100098 | NMRPeak-MST-NMR | O=C(O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CCO2 | O=C(O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CCO2 | C17H14ClNO4 | null | null | [
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"C",
"C",
"C",
"C",
"N",
"C",
"O",
"C",
"C",
"C",
"C",
"C",
"C",
"Cl",
"C",
"C",
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nmrpeak-mst-nmr:train:100099 | NMRPeak-MST-NMR | Cn1cc(CC#N)c2cc(N)ccc21 | Cn1cc(CC#N)c2cc(N)ccc21 | C11H11N3 | null | null | [
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"N",
"C",
"C",
"C",
"N",
"C",
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nmrpeak-mst-nmr:train:1001 | NMRPeak-MST-NMR | CC(C)n1nc(-c2c(-c3ccccc3)nn3ccc(C(=O)N4CCCC4)cc23)ccc1=O | CC(C)n1nc(-c2c(-c3ccccc3)nn3ccc(C(=O)N4CCCC4)cc23)ccc1=O | C25H25N5O2 | null | null | [
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"C",
"N",
"N",
"C",
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"O",
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"C",
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"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O"
] | [
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nmrpeak-mst-nmr:train:10010 | NMRPeak-MST-NMR | CC(COc1ccccc1)OS(C)(=O)=O | CC(COc1ccccc1)OS(C)(=O)=O | C10H14O4S | null | null | [
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"C",
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"... | [
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nmrpeak-mst-nmr:train:100100 | NMRPeak-MST-NMR | CCOC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c(C)c(C)sc21 | CCOC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c(C)c(C)sc21 | C19H19ClN2O4S | null | null | [
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] | [
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nmrpeak-mst-nmr:train:100101 | NMRPeak-MST-NMR | COC(=O)c1ccc(OCc2nc(C)c(C)nc2C)c(OC)c1 | COC(=O)c1ccc(OCc2nc(C)c(C)nc2C)c(OC)c1 | C17H20N2O4 | null | null | [
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] | [
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nmrpeak-mst-nmr:train:100102 | NMRPeak-MST-NMR | COC(=O)c1cc(Cl)cc(N(C)C2CCCCC2)c1C | COC(=O)c1cc(Cl)cc(N(C)C2CCCCC2)c1C | C16H22ClNO2 | null | null | [
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nmrpeak-mst-nmr:train:100103 | NMRPeak-MST-NMR | CC(C)OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(N)=O | CC(C)OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(N)=O | C13H24N2O5 | null | null | [
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] | [
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"... | [
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nmrpeak-mst-nmr:train:100104 | NMRPeak-MST-NMR | CC1(C)CCOC1=C(Sc1ccc(Cl)cc1)n1ccnc1 | CC1(C)CCOC1=C(Sc1ccc(Cl)cc1)n1ccnc1 | C16H17ClN2OS | null | null | [
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] | [
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nmrpeak-mst-nmr:train:100105 | NMRPeak-MST-NMR | COC(=O)CN(N)c1ccc(OC)c(C)c1 | COC(=O)CN(N)c1ccc(OC)c(C)c1 | C11H16N2O3 | null | null | [
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nmrpeak-mst-nmr:train:100106 | NMRPeak-MST-NMR | Cc1ccnc(C#N)c1C | Cc1ccnc(C#N)c1C | C8H8N2 | null | null | [
"C",
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"C",
"N",
"C",
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"C",
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] | [
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nmrpeak-mst-nmr:train:100107 | NMRPeak-MST-NMR | Cc1cc(S)ccc1OCC(=O)OC(C)(C)C | Cc1cc(S)ccc1OCC(=O)OC(C)(C)C | C13H18O3S | null | null | [
"C",
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"... | [
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nmrpeak-mst-nmr:train:100108 | NMRPeak-MST-NMR | O=C(NCc1ccc(S(=O)(=O)C2CCOCC2)cn1)c1cc2ccncc2o1 | O=C(NCc1ccc(S(=O)(=O)C2CCOCC2)cn1)c1cc2ccncc2o1 | C19H19N3O5S | null | null | [
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{
... | [
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nmrpeak-mst-nmr:train:100109 | NMRPeak-MST-NMR | CCOC(=O)c1ccc(OC(F)F)c2oc3c(=O)[nH]ncc3c12 | CCOC(=O)c1ccc(OC(F)F)c2oc3c(=O)[nH]ncc3c12 | C14H10F2N2O5 | null | null | [
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"F",
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"C",
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] | [
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... | [
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nmrpeak-mst-nmr:train:10011 | NMRPeak-MST-NMR | N#CN=C(NCC(=O)O)Nc1cccc(Cl)c1 | N#CN=C(NCC(=O)O)Nc1cccc(Cl)c1 | C10H9ClN4O2 | null | null | [
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"C",
"C",
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"C",
"Cl",
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nmrpeak-mst-nmr:train:100110 | NMRPeak-MST-NMR | CCOC(=O)/C=C/C=C/c1ccc2c(c1)OCCO2 | CCOC(=O)/C=C/C=C/c1ccc2c(c1)OCCO2 | C15H16O4 | null | null | [
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nmrpeak-mst-nmr:train:100111 | NMRPeak-MST-NMR | C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2O[C@@H]1C | C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2O[C@@H]1C | C18H20F5N3O5 | null | null | [
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] | [
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nmrpeak-mst-nmr:train:100112 | NMRPeak-MST-NMR | O=C(Nc1nc(Cl)cc(Cl)n1)C(F)(F)F | O=C(Nc1nc(Cl)cc(Cl)n1)C(F)(F)F | C6H2Cl2F3N3O | null | null | [
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"C",
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"C",
"Cl",
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... | [
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nmrpeak-mst-nmr:train:100113 | NMRPeak-MST-NMR | CCc1cccc(C)c1NCC1OCCO1 | CCc1cccc(C)c1NCC1OCCO1 | C13H19NO2 | null | null | [
"C",
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"C",
"N",
"C",
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nmrpeak-mst-nmr:train:100114 | NMRPeak-MST-NMR | O=C1Nc2ccccc2C1=CNc1ccc(OCCCN2CCCC2)cc1 | O=C1Nc2ccccc2C1=CNc1ccc(OCCCN2CCCC2)cc1 | C22H25N3O2 | null | null | [
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nmrpeak-mst-nmr:train:100115 | NMRPeak-MST-NMR | CC1(C)Cc2c(Br)cccc2C(c2cnc3ccccc3c2)=N1 | CC1(C)Cc2c(Br)cccc2C(c2cnc3ccccc3c2)=N1 | C20H17BrN2 | null | null | [
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nmrpeak-mst-nmr:train:100116 | NMRPeak-MST-NMR | Cc1ccc(Cl)c(S(=O)(=O)Cl)c1 | Cc1ccc(Cl)c(S(=O)(=O)Cl)c1 | C7H6Cl2O2S | null | null | [
"C",
"C",
"C",
"C",
"C",
"Cl",
"C",
"S",
"O",
"O",
"Cl",
"C"
] | [
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nmrpeak-mst-nmr:train:100117 | NMRPeak-MST-NMR | CC(C)c1cc2c(cc1Br)OCO2 | CC(C)c1cc2c(cc1Br)OCO2 | C10H11BrO2 | null | null | [
"C",
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"C",
"C",
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"C",
"C",
"C",
"C",
"Br",
"O",
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] | [
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nmrpeak-mst-nmr:train:100118 | NMRPeak-MST-NMR | O=C(Nc1c[nH]nc1C(=O)NCc1ccccc1)c1ccccn1 | O=C(Nc1c[nH]nc1C(=O)NCc1ccccc1)c1ccccn1 | C17H15N5O2 | null | null | [
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"C",
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"N",
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"C",
"O",
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"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"N"
] | [
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... | [
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nmrpeak-mst-nmr:train:100119 | NMRPeak-MST-NMR | Cc1ccc(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)c1 | Cc1ccc(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)c1 | C15H11F3O2 | null | null | [
"C",
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"C",
"C",
"C",
"C",
"O",
"O",
"C",
"C",
"C",
"C",
"C",
"C",
"F",
"F",
"F",
"C",
"C",
"C"
] | [
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{
... | [
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nmrpeak-mst-nmr:train:10012 | NMRPeak-MST-NMR | CCCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | CCCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | C26H36FNO6 | null | null | [
"C",
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"C",
"N",
"C",
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"O",
"C",
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"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"C",
"C",
"C",
"C",
"C",
"F",
"C",
"O",
"C",
"C",
"C"
] | [
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nmrpeak-mst-nmr:train:100120 | NMRPeak-MST-NMR | CCCn1c(=O)c2nc(C(C)Cc3ccc(OCC(=O)OC)cc3)[nH]c2n(CCC)c1=O | CCCn1c(=O)c2nc(C(C)Cc3ccc(OCC(=O)OC)cc3)[nH]c2n(CCC)c1=O | C23H30N4O5 | null | null | [
"C",
"C",
"C",
"N",
"C",
"O",
"C",
"N",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"C",
"C",
"O",
"O",
"C",
"C",
"C",
"N",
"C",
"N",
"C",
"C",
"C",
"C",
"O"
] | [
{
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nmrpeak-mst-nmr:train:100121 | NMRPeak-MST-NMR | O=C(N[C@@H](CO)C(=O)O)c1ccc(-c2cccc(NS(=O)(=O)c3ccsc3)c2)cc1 | O=C(N[C@@H](CO)C(=O)O)c1ccc(-c2cccc(NS(=O)(=O)c3ccsc3)c2)cc1 | C20H18N2O6S2 | null | null | [
"O",
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"N",
"C",
"C",
"O",
"C",
"O",
"O",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"S",
"O",
"O",
"C",
"C",
"C",
"S",
"C",
"C",
"C",
"C"
] | [
{
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{
"sh... | [
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nmrpeak-mst-nmr:train:100122 | NMRPeak-MST-NMR | COC(=O)C1=C(O)c2ccsc2S(=O)(=O)N1C | COC(=O)C1=C(O)c2ccsc2S(=O)(=O)N1C | C9H9NO5S2 | null | null | [
"C",
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"C",
"O",
"C",
"C",
"O",
"C",
"C",
"C",
"S",
"C",
"S",
"O",
"O",
"N",
"C"
] | [
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nmrpeak-mst-nmr:train:100123 | NMRPeak-MST-NMR | COc1cc(C)ccc1S(=O)(=O)n1ccc2c(CN(C)C)c(OC)ccc21 | COc1cc(C)ccc1S(=O)(=O)n1ccc2c(CN(C)C)c(OC)ccc21 | C20H24N2O4S | null | null | [
"C",
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"C",
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"C",
"C",
"C",
"S",
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"C",
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"C",
"C",
"C",
"N",
"C",
"C",
"C",
"O",
"C",
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"C",
"C"
] | [
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nmrpeak-mst-nmr:train:100124 | NMRPeak-MST-NMR | CC1c2nnc(-c3cncnc3)n2CCN1C(=O)c1cc2ncc(Cl)cn2n1 | CC1c2nnc(-c3cncnc3)n2CCN1C(=O)c1cc2ncc(Cl)cn2n1 | C17H14ClN9O | null | null | [
"C",
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"N",
"C",
"C",
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"N",
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"C",
"C",
"N",
"C",
"O",
"C",
"C",
"C",
"N",
"C",
"C",
"Cl",
"C",
"N",
"N"
] | [
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nmrpeak-mst-nmr:train:100125 | NMRPeak-MST-NMR | c1ccc(-c2ccccc2OCCCN2CCOCC2)cc1 | c1ccc(-c2ccccc2OCCCN2CCOCC2)cc1 | C19H23NO2 | null | null | [
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... | [
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nmrpeak-mst-nmr:train:100126 | NMRPeak-MST-NMR | C=C(C(=O)Nc1c(Br)ccc[n+]1[O-])C(C)c1ccc(C(=O)OC)cc1 | C=C(C(=O)Nc1c(Br)ccc[n+]1[O-])C(C)c1ccc(C(=O)OC)cc1 | C18H17BrN2O4 | null | null | [
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"C",
"C",
"C",
"C",
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nmrpeak-mst-nmr:train:100127 | NMRPeak-MST-NMR | O=c1oc2cc(F)ccc2cc1I | O=c1oc2cc(F)ccc2cc1I | C9H4FIO2 | null | null | [
"O",
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"C",
"C",
"C",
"F",
"C",
"C",
"C",
"C",
"C",
"I"
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... | [
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nmrpeak-mst-nmr:train:100128 | NMRPeak-MST-NMR | Cn1nnnc1C(=NOCc1csc(Br)n1)c1ccccc1 | Cn1nnnc1C(=NOCc1csc(Br)n1)c1ccccc1 | C13H11BrN6OS | null | null | [
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"O",
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"Br",
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"C",
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... | [
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nmrpeak-mst-nmr:train:100129 | NMRPeak-MST-NMR | COc1cc(-c2nnc3n2CCCC3c2ccc(Cl)c(Cl)c2)ccc1-n1cnc(C)n1 | COc1cc(-c2nnc3n2CCCC3c2ccc(Cl)c(Cl)c2)ccc1-n1cnc(C)n1 | C22H20Cl2N6O | null | null | [
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"C",
"C",
"C",
"C",
"C",
"Cl",
"C",
"Cl",
"C",
"C",
"C",
"C",
"N",
"C",
"N",
"C",
"C",
"N"
] | [
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... | [
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nmrpeak-mst-nmr:train:10013 | NMRPeak-MST-NMR | CC(=O)CCc1nc(-c2ccc(F)c(N)c2)no1 | CC(=O)CCc1nc(-c2ccc(F)c(N)c2)no1 | C12H12FN3O2 | null | null | [
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"C",
"C",
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"C",
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... | [
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nmrpeak-mst-nmr:train:100130 | NMRPeak-MST-NMR | CCC(N)C1(CC)OCCc2c1[nH]c1ccccc21 | CCC(N)C1(CC)OCCc2c1[nH]c1ccccc21 | C16H22N2O | null | null | [
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"... | [
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nmrpeak-mst-nmr:train:100131 | NMRPeak-MST-NMR | CC1(C)OC[C@H](/C=[N+](\[O-])Cc2ccccc2)O1 | CC1(C)OC[C@H](/C=[N+](\[O-])Cc2ccccc2)O1 | C13H17NO3 | null | null | [
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nmrpeak-mst-nmr:train:100132 | NMRPeak-MST-NMR | COC1(C)O[C@H](COCc2ccc(Cl)cc2Cl)[C@@H](OCc2ccc(Cl)cc2Cl)[C@H]1OC(C)=O | COC1(C)O[C@H](COCc2ccc(Cl)cc2Cl)[C@@H](OCc2ccc(Cl)cc2Cl)[C@H]1OC(C)=O | C23H24Cl4O6 | null | null | [
"C",
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"Cl",
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] | [
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... | [
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nmrpeak-mst-nmr:train:100133 | NMRPeak-MST-NMR | Cc1ccc(C2=C(c3ccccc3)c3cc(O)ccc3C2=O)cc1F | Cc1ccc(C2=C(c3ccccc3)c3cc(O)ccc3C2=O)cc1F | C22H15FO2 | null | null | [
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] | [
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"... | [
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nmrpeak-mst-nmr:train:100134 | NMRPeak-MST-NMR | CCC(C#N)c1ccsc1 | CCC(C#N)c1ccsc1 | C8H9NS | null | null | [
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"C",
"C",
"C",
"N",
"C",
"C",
"C",
"S",
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] | [
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... | [
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nmrpeak-mst-nmr:train:100135 | NMRPeak-MST-NMR | CC(C)(C)c1csc(-c2ccccc2C(=O)O)n1 | CC(C)(C)c1csc(-c2ccccc2C(=O)O)n1 | C14H15NO2S | null | null | [
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"C",
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"C",
"O",
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] | [
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nmrpeak-mst-nmr:train:100136 | NMRPeak-MST-NMR | Cc1noc(-c2sc(NC(=O)OC(C)(C)C)nc2-c2ccccc2)n1 | Cc1noc(-c2sc(NC(=O)OC(C)(C)C)nc2-c2ccccc2)n1 | C17H18N4O3S | null | null | [
"C",
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] | [
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"... | [
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nmrpeak-mst-nmr:train:100137 | NMRPeak-MST-NMR | CNC(=O)c1oc2c(N3CCN(C(=O)OC)CC3)cc(C)cc2c1Cc1ccccc1 | CNC(=O)c1oc2c(N3CCN(C(=O)OC)CC3)cc(C)cc2c1Cc1ccccc1 | C24H27N3O4 | null | null | [
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] | [
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nmrpeak-mst-nmr:train:100138 | NMRPeak-MST-NMR | C#CCCCOc1ccc(-c2noc(C)n2)c(O)c1C | C#CCCCOc1ccc(-c2noc(C)n2)c(O)c1C | C15H16N2O3 | null | null | [
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"C",
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] | [
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nmrpeak-mst-nmr:train:100139 | NMRPeak-MST-NMR | COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(Cl)nc2)cc1OC | COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(Cl)nc2)cc1OC | C20H21ClN2O4 | null | null | [
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"C",
"Cl",
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"C",
"C",
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"C"
] | [
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nmrpeak-mst-nmr:train:10014 | NMRPeak-MST-NMR | C#Cc1ccccc1CC(=O)OC | C#Cc1ccccc1CC(=O)OC | C11H10O2 | null | null | [
"C",
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"C",
"C",
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] | [
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... | [
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nmrpeak-mst-nmr:train:100140 | NMRPeak-MST-NMR | COC(=O)c1cc(Br)c(Oc2ccccc2)cc1C | COC(=O)c1cc(Br)c(Oc2ccccc2)cc1C | C15H13BrO3 | null | null | [
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] | [
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... | [
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nmrpeak-mst-nmr:train:100141 | NMRPeak-MST-NMR | COc1cc(C(N)C(=O)O)ccc1O | COc1cc(C(N)C(=O)O)ccc1O | C9H11NO4 | null | null | [
"C",
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] | [
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nmrpeak-mst-nmr:train:100142 | NMRPeak-MST-NMR | CC1(C)Oc2ccncc2C(Nc2nc3cc(Cl)ccc3s2)C1O | CC1(C)Oc2ccncc2C(Nc2nc3cc(Cl)ccc3s2)C1O | C17H16ClN3O2S | null | null | [
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"C",
"Cl",
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nmrpeak-mst-nmr:train:100143 | NMRPeak-MST-NMR | Cc1c(N2CC[C@@H](O)C2)ccc2nc(C(=O)O)cn12 | Cc1c(N2CC[C@@H](O)C2)ccc2nc(C(=O)O)cn12 | C13H15N3O3 | null | null | [
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... | [
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nmrpeak-mst-nmr:train:100144 | NMRPeak-MST-NMR | CC1(C)Oc2ccc(Cl)cc2NC1=O | CC1(C)Oc2ccc(Cl)cc2NC1=O | C10H10ClNO2 | null | null | [
"C",
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"C",
"Cl",
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] | [
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... | [
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nmrpeak-mst-nmr:train:100145 | NMRPeak-MST-NMR | CCCCCCCOc1ccnc(CCl)c1C | CCCCCCCOc1ccnc(CCl)c1C | C14H22ClNO | null | null | [
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nmrpeak-mst-nmr:train:100146 | NMRPeak-MST-NMR | CCSc1nc2c(=O)n(C)ccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1 | CCSc1nc2c(=O)n(C)ccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1 | C18H16F3N3O3S | null | null | [
"C",
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"C",
"N",
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"N",
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"N",
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"O",
"C",
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"F",
"F",
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] | [
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nmrpeak-mst-nmr:train:100147 | NMRPeak-MST-NMR | CCCCCc1ccc(C(=O)NC2N=C(c3ccccc3F)c3ccccc3N(C)C2=O)cc1 | CCCCCc1ccc(C(=O)NC2N=C(c3ccccc3F)c3ccccc3N(C)C2=O)cc1 | C28H28FN3O2 | null | null | [
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] | [
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nmrpeak-mst-nmr:train:100148 | NMRPeak-MST-NMR | COC(=O)C(CCCCl)C(N)c1ccccc1 | COC(=O)C(CCCCl)C(N)c1ccccc1 | C13H18ClNO2 | null | null | [
"C",
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"Cl",
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"C",
"C"
] | [
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... | [
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nmrpeak-mst-nmr:train:100149 | NMRPeak-MST-NMR | COc1ccc(-c2ccccc2OC)cc1 | COc1ccc(-c2ccccc2OC)cc1 | C14H14O2 | null | null | [
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] | [
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nmrpeak-mst-nmr:train:10015 | NMRPeak-MST-NMR | NC(=O)c1cc(F)ccc1Br | NC(=O)c1cc(F)ccc1Br | C7H5BrFNO | null | null | [
"N",
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"O",
"C",
"C",
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"F",
"C",
"C",
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] | [
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nmrpeak-mst-nmr:train:100150 | NMRPeak-MST-NMR | COCC(C)(C)C(N)Cc1ccc(OC)c(OCc2ccccc2)c1 | COCC(C)(C)C(N)Cc1ccc(OC)c(OCc2ccccc2)c1 | C21H29NO3 | null | null | [
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] | [
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nmrpeak-mst-nmr:train:100151 | NMRPeak-MST-NMR | CCOC(C)n1c(Cl)c(Cl)c(C#N)c1-c1ccc(Cl)c(Cl)c1 | CCOC(C)n1c(Cl)c(Cl)c(C#N)c1-c1ccc(Cl)c(Cl)c1 | C15H12Cl4N2O | null | null | [
"C",
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"C",
"C",
"N",
"C",
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"C",
"C",
"C",
"C",
"C",
"Cl",
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"Cl",
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] | [
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nmrpeak-mst-nmr:train:100152 | NMRPeak-MST-NMR | O=C(CCC(F)(F)F)N1CC[C@@H](Oc2cc(Br)cnc2Cl)C1 | O=C(CCC(F)(F)F)N1CC[C@@H](Oc2cc(Br)cnc2Cl)C1 | C13H13BrClF3N2O2 | null | null | [
"O",
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"C",
"C",
"C",
"F",
"F",
"F",
"N",
"C",
"C",
"C",
"O",
"C",
"C",
"C",
"Br",
"C",
"N",
"C",
"Cl",
"C"
] | [
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nmrpeak-mst-nmr:train:100153 | NMRPeak-MST-NMR | CCCO[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12CC | CCCO[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12CC | C23H34O2 | null | null | [
"C",
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"C",
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"C",
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"C",
"C",
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"C",
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"C",
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"C",
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"C",
"C",
"C",
"C",
"C",
"C",
"C",
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] | [
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nmrpeak-mst-nmr:train:100154 | NMRPeak-MST-NMR | Fc1ccc(C2CCc3c(Cl)nc(Cl)nc32)cc1 | Fc1ccc(C2CCc3c(Cl)nc(Cl)nc32)cc1 | C13H9Cl2FN2 | null | null | [
"F",
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"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"Cl",
"N",
"C",
"Cl",
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"C",
"C",
"C"
] | [
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... | [
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nmrpeak-mst-nmr:train:100155 | NMRPeak-MST-NMR | COc1cc2[nH]c(=O)sc2cc1Nc1ncnc2scnc12 | COc1cc2[nH]c(=O)sc2cc1Nc1ncnc2scnc12 | C13H9N5O2S2 | null | null | [
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"C",
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"C",
"O",
"S",
"C",
"C",
"C",
"N",
"C",
"N",
"C",
"N",
"C",
"S",
"C",
"N",
"C"
] | [
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{
... | [
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nmrpeak-mst-nmr:train:100156 | NMRPeak-MST-NMR | Cc1cccc(C2C(=O)NC(C)(C)C2=O)c1 | Cc1cccc(C2C(=O)NC(C)(C)C2=O)c1 | C13H15NO2 | null | null | [
"C",
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"C",
"C",
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"C",
"C",
"O",
"N",
"C",
"C",
"C",
"C",
"O",
"C"
] | [
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{
... | [
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nmrpeak-mst-nmr:train:100157 | NMRPeak-MST-NMR | CC(c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1 | CC(c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1 | C25H27F2N3O4 | null | null | [
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"C",
"C",
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"C",
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"C",
"C",
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"O",
"C",
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"C",
"C",
"C",
"C",
"F",
"C",
"C",
"F",
"C"
] | [
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nmrpeak-mst-nmr:train:100158 | NMRPeak-MST-NMR | CC(CNC(=O)c1cc(Cl)ccc1N)Cn1ccnc1 | CC(CNC(=O)c1cc(Cl)ccc1N)Cn1ccnc1 | C14H17ClN4O | null | null | [
"C",
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"C",
"N",
"C",
"O",
"C",
"C",
"C",
"Cl",
"C",
"C",
"C",
"N",
"C",
"N",
"C",
"C",
"N",
"C"
] | [
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nmrpeak-mst-nmr:train:100159 | NMRPeak-MST-NMR | CCCCCCCCCCCCNC1=NC(C)(C)N=C(NCc2ccc(S(N)(=O)=O)cc2)N1 | CCCCCCCCCCCCNC1=NC(C)(C)N=C(NCc2ccc(S(N)(=O)=O)cc2)N1 | C24H42N6O2S | null | null | [
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"C",
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"C",
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"C",
"C",
"C",
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"C",
"C",
"C",
"C",
"C",
"S",
"N",
"O",
"O",
"C",
"C",
"N"
] | [
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... | [
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nmrpeak-mst-nmr:train:10016 | NMRPeak-MST-NMR | Cc1nc2c(C#CCO)ccc(F)c2c(C)c1C | Cc1nc2c(C#CCO)ccc(F)c2c(C)c1C | C15H14FNO | null | null | [
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"C",
"C",
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"C",
"C",
"O",
"C",
"C",
"C",
"F",
"C",
"C",
"C",
"C",
"C"
] | [
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nmrpeak-mst-nmr:train:100160 | NMRPeak-MST-NMR | ICCCC1OCCO1 | ICCCC1OCCO1 | C6H11IO2 | null | null | [
"I",
"C",
"C",
"C",
"C",
"O",
"C",
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"O"
] | [
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"equivalence_class": null,
"member_sh... | [
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nmrpeak-mst-nmr:train:100161 | NMRPeak-MST-NMR | CCOC(=O)C(=NC(=O)OCc1ccccc1)C(F)(F)F | CCOC(=O)C(=NC(=O)OCc1ccccc1)C(F)(F)F | C13H12F3NO4 | null | null | [
"C",
"C",
"O",
"C",
"O",
"C",
"N",
"C",
"O",
"O",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"F",
"F",
"F"
] | [
{
"shift": 7.332740364087595,
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"j_values": [],
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},
{
... | [
{
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{
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"width": 0.0119472481663608
},
{
"shift": 164.261... |
nmrpeak-mst-nmr:train:100162 | NMRPeak-MST-NMR | O=C(Nc1cnc2ccccc2c1)C12CC3CC(CC(C3)C1)C2 | O=C(Nc1cnc2ccccc2c1)C12CC3CC(CC(C3)C1)C2 | C20H22N2O | null | null | [
"O",
"C",
"N",
"C",
"C",
"N",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C"
] | [
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{
... | [
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{
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"width": 0.0119377786605151
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{
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nmrpeak-mst-nmr:train:100163 | NMRPeak-MST-NMR | C[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C | C[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C | C10H19NO3 | null | null | [
"C",
"C",
"C",
"C",
"O",
"C",
"N",
"C",
"O",
"O",
"C",
"C",
"C",
"C"
] | [
{
"shift": 4.3240632235222165,
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7.903076171875
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"range_min": 4.287044902799349,
"range_max": 4.361537682894012,
"range_half_... | [
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{
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"width": 0.011937645367305
},
{
"shift": 69.4581292... |
nmrpeak-mst-nmr:train:100164 | NMRPeak-MST-NMR | CC(=CC(=O)NC(C)(C)C)OC(=O)c1nc(Cl)cnc1N | CC(=CC(=O)NC(C)(C)C)OC(=O)c1nc(Cl)cnc1N | C13H17ClN4O3 | null | null | [
"C",
"C",
"C",
"C",
"O",
"N",
"C",
"C",
"C",
"C",
"O",
"C",
"O",
"C",
"N",
"C",
"Cl",
"C",
"N",
"C",
"N"
] | [
{
"shift": 7.909729940149216,
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"j_values": [],
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"range_max": 7.921927817505298,
"range_half_span": 0.012197877356082465,
"equivalence_class": null,
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},
{
... | [
{
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},
{
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"width": 0.011937568320111
},
{
"shift": 157.90163521... |
nmrpeak-mst-nmr:train:100165 | NMRPeak-MST-NMR | CC(=O)Nc1nc(C)c(-c2ccsc2)s1 | CC(=O)Nc1nc(C)c(-c2ccsc2)s1 | C10H10N2OS2 | null | null | [
"C",
"C",
"O",
"N",
"C",
"N",
"C",
"C",
"C",
"C",
"C",
"C",
"S",
"C",
"S"
] | [
{
"shift": 7.4541566401106145,
"integration": 1,
"multiplicity_raw": "t",
"multiplicity": "t",
"j_values": [
1.724365234375
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"range_half_span": 0.013588387855479667,
"equivalence_class": null,
"member_s... | [
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{
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nmrpeak-mst-nmr:train:100166 | NMRPeak-MST-NMR | O=C(O)CNc1ccc(Br)cc1C(=O)O | O=C(O)CNc1ccc(Br)cc1C(=O)O | C9H8BrNO4 | null | null | [
"O",
"C",
"O",
"C",
"N",
"C",
"C",
"C",
"C",
"Br",
"C",
"C",
"C",
"O",
"O"
] | [
{
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"equivalence_class": null,
"member_shifts... | [
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{
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{
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nmrpeak-mst-nmr:train:100167 | NMRPeak-MST-NMR | c1cn(Cc2ccc3[nH]cc(CCN4CCN(c5nccc6[nH]ccc56)CC4)c3c2)cn1 | c1cn(Cc2ccc3[nH]cc(CCN4CCN(c5nccc6[nH]ccc56)CC4)c3c2)cn1 | C25H27N7 | null | null | [
"C",
"C",
"N",
"C",
"C",
"C",
"C",
"C",
"N",
"C",
"C",
"C",
"C",
"N",
"C",
"C",
"N",
"C",
"N",
"C",
"C",
"C",
"N",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"N"
] | [
{
"shift": 9.698335114488984,
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"range_half_span": 0.027242406868555946,
"equivalence_class": ... | [
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{
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{
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nmrpeak-mst-nmr:train:100168 | NMRPeak-MST-NMR | N#Cc1cn(CO)cc1-c1ccccc1Cl | N#Cc1cn(CO)cc1-c1ccccc1Cl | C12H9ClN2O | null | null | [
"N",
"C",
"C",
"C",
"N",
"C",
"O",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"Cl"
] | [
{
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{
"... | [
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{
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nmrpeak-mst-nmr:train:100169 | NMRPeak-MST-NMR | Cc1ccc2c(Nc3cccc(Br)c3)ncnc2n1 | Cc1ccc2c(Nc3cccc(Br)c3)ncnc2n1 | C14H11BrN4 | null | null | [
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"C",
"C",
"C",
"C",
"C",
"Br",
"C",
"N",
"C",
"N",
"C",
"N"
] | [
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"shift": 9.537879948394794,
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"range_half_span": 0.009668024995657554,
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},
{
... | [
{
"shift": 159.87976344938093,
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{
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"width": 0.011938106085194
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{
"shift": 158.4185809... |
nmrpeak-mst-nmr:train:10017 | NMRPeak-MST-NMR | COc1cc(Nc2nc(N)n(-c3ccc(C#N)cc3)n2)cc(OC)c1C | COc1cc(Nc2nc(N)n(-c3ccc(C#N)cc3)n2)cc(OC)c1C | C18H18N6O2 | null | null | [
"C",
"O",
"C",
"C",
"C",
"N",
"C",
"N",
"C",
"N",
"N",
"C",
"C",
"C",
"C",
"C",
"N",
"C",
"C",
"N",
"C",
"C",
"O",
"C",
"C",
"C"
] | [
{
"shift": 8.619815740625285,
"integration": 1,
"multiplicity_raw": "s",
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"range_min": 8.608772567666078,
"range_max": 8.630858913584492,
"range_half_span": 0.01104317295920687,
"equivalence_class": null,
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},
{
... | [
{
"shift": 162.10778059430615,
"integral": 0.0009437168973085,
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{
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"width": 0.0119374017700966
},
{
"shift": 156.4919... |
nmrpeak-mst-nmr:train:100170 | NMRPeak-MST-NMR | COC(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N1 | COC(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N1 | C19H34N4O6 | null | null | [
"C",
"O",
"C",
"O",
"C",
"C",
"C",
"C",
"N",
"C",
"O",
"C",
"C",
"N",
"C",
"O",
"C",
"N",
"C",
"O",
"O",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"N"
] | [
{
"shift": 7.466522131626298,
"integration": 1,
"multiplicity_raw": "d",
"multiplicity": "d",
"j_values": [
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],
"range_min": 7.439436486995008,
"range_max": 7.493732963381911,
"range_half_span": 0.02714823819345158,
"equivalence_class": null,
"member_shi... | [
{
"shift": 171.83246501624856,
"integral": 0.000943721232542,
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},
{
"shift": 168.37990018923125,
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"intensity": 0.0500442860541826,
"width": 0.0119378712036562
},
{
"shift": 168.2615... |
nmrpeak-mst-nmr:train:100171 | NMRPeak-MST-NMR | CC(C)Oc1ccc(-c2nc(-c3cccc(CCC(=O)O)c3)no2)cc1Cl | CC(C)Oc1ccc(-c2nc(-c3cccc(CCC(=O)O)c3)no2)cc1Cl | C20H19ClN2O4 | null | null | [
"C",
"C",
"C",
"O",
"C",
"C",
"C",
"C",
"C",
"N",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"C",
"N",
"O",
"C",
"C",
"Cl"
] | [
{
"shift": 7.939671599863596,
"integration": 1,
"multiplicity_raw": "d",
"multiplicity": "d",
"j_values": [
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"range_min": 7.919586419074518,
"range_max": 7.959934687498217,
"range_half_span": 0.020174134211849548,
"equivalence_class": null,
"member_... | [
{
"shift": 178.04916696428904,
"integral": 0.0009437209127628,
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},
{
"shift": 172.68513938592457,
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{
"shift": 168.190... |
nmrpeak-mst-nmr:train:100172 | NMRPeak-MST-NMR | C#CCc1c(C)c(C#Cc2ccc(CC(=O)O)cc2)cc(C(C)(C)C)c1OC(C)C | C#CCc1c(C)c(C#Cc2ccc(CC(=O)O)cc2)cc(C(C)(C)C)c1OC(C)C | C27H30O3 | null | null | [
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"C",
"C",
"C"
] | [
{
"shift": 7.401197399209057,
"integration": 2,
"multiplicity_raw": "m",
"multiplicity": "m",
"j_values": [],
"range_min": 7.374494543645929,
"range_max": 7.430882287152145,
"range_half_span": 0.02819387175310828,
"equivalence_class": null,
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},
{
... | [
{
"shift": 174.1653973520735,
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},
{
"shift": 158.95078712268693,
"integral": 0.0009437370004235,
"intensity": 0.0502720329090764,
"width": 0.0119452041583437
},
{
"shift": 136.5256... |
nmrpeak-mst-nmr:train:100173 | NMRPeak-MST-NMR | CS(=O)(=O)c1ccccc1-c1ccc2[nH]c(CBr)nc2c1 | CS(=O)(=O)c1ccccc1-c1ccc2[nH]c(CBr)nc2c1 | C15H13BrN2O2S | null | null | [
"C",
"S",
"O",
"O",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"C",
"C",
"Br",
"N",
"C",
"C"
] | [
{
"shift": 9.868233242857166,
"integration": 1,
"multiplicity_raw": "s",
"multiplicity": "s",
"j_values": [],
"range_min": 9.85450275784705,
"range_max": 9.881963727867282,
"range_half_span": 0.013730485010116311,
"equivalence_class": null,
"member_shifts": null
},
{
... | [
{
"shift": 154.7027074697649,
"integral": 0.0009480449947245,
"intensity": 0.0500927812435744,
"width": 0.0120485262297788
},
{
"shift": 139.77232203293207,
"integral": 0.0009480440642989,
"intensity": 0.050092732081768,
"width": 0.0120485262297788
},
{
"shift": 138.74033... |
nmrpeak-mst-nmr:train:100174 | NMRPeak-MST-NMR | COCCN1C(=O)c2ccc(O)cc2C1=O | COCCN1C(=O)c2ccc(O)cc2C1=O | C11H11NO4 | null | null | [
"C",
"O",
"C",
"C",
"N",
"C",
"O",
"C",
"C",
"C",
"C",
"O",
"C",
"C",
"C",
"O"
] | [
{
"shift": 8.541445635517125,
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"multiplicity_raw": "s",
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"j_values": [],
"range_min": 8.523450242319068,
"range_max": 8.559441028715181,
"range_half_span": 0.01799539319805632,
"equivalence_class": null,
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},
{
... | [
{
"shift": 168.51905253274248,
"integral": 0.0009408685772127,
"intensity": 0.0501754755994965,
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},
{
"shift": 168.37026371655742,
"integral": 0.0009411824235651,
"intensity": 0.0501922126766813,
"width": 0.0119376155840359
},
{
"shift": 160.961... |
nmrpeak-mst-nmr:train:100175 | NMRPeak-MST-NMR | CCOC(=O)/C=C1/COc2cc(F)ccc2N1 | CCOC(=O)/C=C1/COc2cc(F)ccc2N1 | C12H12FNO3 | null | null | [
"C",
"C",
"O",
"C",
"O",
"C",
"C",
"C",
"O",
"C",
"C",
"C",
"F",
"C",
"C",
"C",
"N"
] | [
{
"shift": 7.305922139603812,
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8.0521240234375
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"range_min": 7.2755668684562735,
"range_max": 7.336837710308178,
"range_half_span": 0.03063542092595206,
"equivalence_... | [
{
"shift": 168.14898804120526,
"integral": 0.0009437414913588,
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{
"shift": 160.39670920817778,
"integral": 0.0004718614060651,
"intensity": 0.0251338662398208,
"width": 0.0119469927972265
},
{
"shift": 158.424... |
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