sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
502,947 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+Na]+ | null | null | 217.09475 | 20 | null | null | 8,431 | 8,884 | -0.005983 | CC(=N)C(=C(C(=O)C)C(=O)C)C(=N)C | 0.083832 | [
"CC(=N)C(=C(C(=O)C)C(=O)C)C(=N)C",
"CC=C(C=C)NC(=O)N(C)C(=O)C=C",
"CC(=CC=C(C=C)C(=O)N)C(=O)NC",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CC(C(C)N=C(C#N)C(=O)C)C(=O)C",
"CC(C)(C)C(=O)C=C(C(=O)CC#N)N",
"CN(C(=O)CC(=O)N)C(=CC=C)C=C",
"CCCOC(=O)C(C)(C)C(C#N)C#N",
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"COC(CCC(=O)C=[... | [
0.08383220434188843,
0.08319595456123352,
0.08075715601444244,
0.08006688952445984,
0.07996143400669098,
0.07927615195512772,
0.07917062938213348,
0.07752957940101624,
0.07669513672590256,
0.07363612949848175,
0.07268324494361877,
0.0719802975654602,
0.07135267555713654,
0.0709196999669075... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,948 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+Na]+ | null | null | 217.09475 | 60 | null | null | 8,199 | 8,884 | 0.027127 | C1=CC=C(C=C1)C(=O)NCCCON | 0.148397 | [
"C1=CC=C(C=C1)C(=O)NCCCON",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"C1=CC=C(C=C1)NC(=O)CNCCO",
"COC(=O)CNCCC1=CC=NC=C1",
"C1=CC=C(C=C1)COC(=O)CNCN",
"C1=CC=C(C=C1)CC(=O)NCCON",
"C1=CC=C(C=C1)CC(=O)NOCCN",
"C1=CC(=O)C(=CC1=O)NCCCCN",
"C1=CC=C(C=C1)CC(=O)ONCCN",
"CCOC(=O)C(=C1CCCCN1)C#N",
"CCCCNOC(=O)C1=CN=C... | [
0.1483965814113617,
0.14716024696826935,
0.14263251423835754,
0.13932427763938904,
0.13783177733421326,
0.137748584151268,
0.13744977116584778,
0.1372603327035904,
0.1367982178926468,
0.13653668761253357,
0.13459518551826477,
0.13420654833316803,
0.13419359922409058,
0.1327800154685974,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,949 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+Na]+ | null | null | 217.09475 | 30 | null | null | 8,578 | 8,884 | 0.019211 | CC(=CN(C)C)C=C(C#N)C(=O)OC | 0.110641 | [
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"CNC(=O)C(=C)C=C(C=C)C(=O)NC",
"CC(C)(C)OC(=O)N=CC(=CN)C#C",
"COC(CCC(=O)C=[N+]=[N-])(C=C)C=C",
"CC(C)(C)C(=O)C=C(C(=O)CC#N)N",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CCC1=C(C=CC=[N+]1[O-])CC(=N)CO",
"CC(=CC=C(C=C)C(=O)N)C(=O)NC",
"CCCCC(=O)NC1=C(CCO1)C#N",
"C=C(CN1CCC(CC1)... | [
0.11064071953296661,
0.1007787436246872,
0.09851300716400146,
0.09837521612644196,
0.09816201031208038,
0.09780540317296982,
0.0975770428776741,
0.09747779369354248,
0.09727796912193298,
0.09652427583932877,
0.09622745215892792,
0.09612099826335907,
0.0960715115070343,
0.09556935727596283,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,950 | test | O=C(O)CCn1ncc2c1CCCC2 | [M+H-H2O]+ | null | null | 177.10224 | 20 | null | null | 5,810 | 8,884 | 0.11107 | C1=CC=C(C=C1)NC(=O)CNCCO | 0.179396 | [
"C1=CC=C(C=C1)NC(=O)CNCCO",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"CCOCNC(=O)C1=CC=CC(=N1)C",
"CC=CC(=O)NCCC1=CC(=NO1)C",
"C1=CC=C(C=C1)C(=O)NCCCON",
"C1=CC=NC(=C1)CNC(=O)CCCO",
"C1=CC=C(C=C1)NNC(=O)CCCO",
"C1=CC=NC(=C1)CC[NH2+]CCC(=O)[O-]",
"CC(=CCN1C(=O)C=CN(C1=O)C)C",
"CCC... | [
0.17939627170562744,
0.17601755261421204,
0.17569777369499207,
0.17490491271018982,
0.17223629355430603,
0.17182263731956482,
0.17166075110435486,
0.17138990759849548,
0.17032843828201294,
0.1702566295862198,
0.17004086077213287,
0.16932538151741028,
0.16881069540977478,
0.1682693064212799... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,951 | test | O=C(O)CCn1ncc2c1CCCC2 | [M+H-H2O]+ | null | null | 177.10224 | 20 | null | null | 5,811 | 8,884 | 0.108235 | C1=CC=C(C=C1)NC(=O)CNCCO | 0.176557 | [
"C1=CC=C(C=C1)NC(=O)CNCCO",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"CCOCNC(=O)C1=CC=CC(=N1)C",
"CC=CC(=O)NCCC1=CC(=NO1)C",
"C1=CC=NC(=C1)CC[NH2+]CCC(=O)[O-]",
"C1=CC=C(C=C1)C(=O)NCCCON",
"C1=CC=NC(=C1)CNC(=O)CCCO",
"C1=CC=C(C=C1)NNC(=O)CCCO",
"CC(=CCN1C(=O)C=CN(C1=O)C)C",
"C1=... | [
0.1765570342540741,
0.17594683170318604,
0.17327548563480377,
0.17205077409744263,
0.17089611291885376,
0.169879749417305,
0.1694926917552948,
0.16893619298934937,
0.1686141937971115,
0.16780254244804382,
0.1677781343460083,
0.16762059926986694,
0.1671806275844574,
0.16673241555690765,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,952 | test | O=C(O)CCn1ncc2c1CCCC2 | [M+H-H2O]+ | null | null | 177.10224 | 60 | null | null | 4,429 | 8,884 | 0.129486 | CC=C(C)NNC(=O)C1=C(OC=C1)C | 0.175986 | [
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"C1=CC=C(C=C1)NC(=O)CNCCO",
"C1=CC=C(C=C1)C(=O)NCCCON",
"CC(=CCN1C(=O)C=CN(C1=O)C)C",
"C1=CC=NC(=C1)CC[NH2+]CCC(=O)[O-]",
"CCOC(=O)C1=CC(=NN1CC=C)C",
"CC=CC(=O)NCCC1=CC(=NO1)C",
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"CCOCNC(=O)C1=CC=CC(=N1)C",
"C... | [
0.17598602175712585,
0.17440032958984375,
0.17266982793807983,
0.17118167877197266,
0.17060145735740662,
0.17056366801261902,
0.16988970339298248,
0.16947674751281738,
0.16943013668060303,
0.1689058244228363,
0.1688995659351349,
0.16884157061576843,
0.16883109509944916,
0.168487086892128,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,953 | test | O=C(O)CCn1ncc2c1CCCC2 | [M+H-H2O]+ | null | null | 177.10224 | 30 | null | null | 6,218 | 8,884 | 0.087627 | C1=CC=C(C=C1)NC(=O)CNCCO | 0.17699 | [
"C1=CC=C(C=C1)NC(=O)CNCCO",
"CCOCNC(=O)C1=CC=CC(=N1)C",
"C1=CC=C(C=C1)NNC(=O)CCCO",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"CC=CC(=O)NCCC1=CC(=NO1)C",
"CCCC(=O)ON(C)C1=CC=NC=C1",
"C1=CC=NC(=C1)CNC(=O)CCCO",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"CNCCCOC(=O)C1=CC=NC=C1",
"CCON(C)C(=O)C1=CC=CC(=N1)C",
"C1=CC=NC(=C1)... | [
0.17698952555656433,
0.17319317162036896,
0.17256954312324524,
0.17227734625339508,
0.16933484375476837,
0.1691870391368866,
0.1685205101966858,
0.16835439205169678,
0.16824644804000854,
0.16772663593292236,
0.16638392210006714,
0.16450127959251404,
0.16441647708415985,
0.16392898559570312... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,954 | test | O=C(O)CCn1ncc2c1CCCC2 | [M+H-H2O]+ | null | null | 177.10224 | 20 | null | null | 5,398 | 8,884 | 0.112903 | C1=CC=C(C=C1)NC(=O)CNCCO | 0.174601 | [
"C1=CC=C(C=C1)NC(=O)CNCCO",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"C1=CC=C(C=C1)C(=O)NCCCON",
"CC=CC(=O)NCCC1=CC(=NO1)C",
"C1=CC=NC(=C1)CNC(=O)CCCO",
"CCOCNC(=O)C1=CC=CC(=N1)C",
"CCC(=O)NCC1=CC(=NO1)C(=C)C",
"C1=CC=C(C=C1)CC(=O)ONCCN",
"C1=CC=C(C=C1)CC(=O)NOCCN",
"CC(=CCN1C(=... | [
0.1746014952659607,
0.17388541996479034,
0.17248757183551788,
0.17136001586914062,
0.16893547773361206,
0.16776464879512787,
0.16716253757476807,
0.16661706566810608,
0.16575166583061218,
0.1655072420835495,
0.16550375521183014,
0.16541151702404022,
0.16529783606529236,
0.1651962697505951,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,955 | test | O=C(O)CCn1ncc2c1CCCC2 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 1,324 | 8,884 | 0.085193 | C1CN(CCN1CC2=CO2)CC3=CO3 | 0.143663 | [
"C1CN(CCN1CC2=CO2)CC3=CO3",
"CONC1=CC2=CC(=CC2C1)NOC",
"CC1=CC(=NO1)CC2CCCNC2=O",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"COCN1C=NC2C1=CC(=CC2)OC",
"COCC1CN(CO1)C2=CN=CC=C2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"C1CCC(C1)ONC(=O)C2=CC=CN2",
"CC1=C(C(=NO1)C=CC2CCOC2)N",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"C1CNC1C2=CC(=NO... | [
0.14366291463375092,
0.13316892087459564,
0.12894874811172485,
0.12858635187149048,
0.12804168462753296,
0.12610343098640442,
0.12537674605846405,
0.12498469650745392,
0.1247779056429863,
0.12363511323928833,
0.12224889546632767,
0.12144984304904938,
0.12141624838113785,
0.1201355159282684... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,956 | test | O=C(O)CCn1ncc2c1CCCC2 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 765 | 8,884 | 0.069252 | C1CN(CCN1CC2=CO2)CC3=CO3 | 0.115159 | [
"C1CN(CCN1CC2=CO2)CC3=CO3",
"CONC1=CC2=CC(=CC2C1)NOC",
"COCN1C=NC2C1=CC(=CC2)OC",
"C1CCC(C1)ONC(=O)C2=CC=CN2",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"CCONC1=CCCC2=NOC(=C21)C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"C1CNC1C2=CC(=NO... | [
0.11515860259532928,
0.11102057248353958,
0.10624846816062927,
0.10572812706232071,
0.10467123240232468,
0.10334408283233643,
0.10290152579545975,
0.10274650156497955,
0.10222670435905457,
0.1020711213350296,
0.10192392766475677,
0.10001400113105774,
0.09828028082847595,
0.0970444232225418... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,957 | test | O=C(O)CCn1ncc2c1CCCC2 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 1,310 | 8,884 | 0.057277 | CONC1=CC2=CC(=CC2C1)NOC | 0.110129 | [
"CONC1=CC2=CC(=CC2C1)NOC",
"C1CN(CCN1CC2=CO2)CC3=CO3",
"COCN1C=NC2C1=CC(=CC2)OC",
"CCONC1=CCCC2=NOC(=C21)C",
"CC1=CC(=NO1)CC2CCCNC2=O",
"C1CCC(C1)ONC(=O)C2=CC=CN2",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"CCON=C1CCCC2=NOC(=C21)C",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"CC1=C(C(=NO1)C=CC2CCOC2)N",
"C1CN2CCC1C(C2)OC... | [
0.11012949049472809,
0.10668507218360901,
0.1040860190987587,
0.10390950739383698,
0.09877091646194458,
0.0979706421494484,
0.09732776880264282,
0.09538672864437103,
0.09491949528455734,
0.09478241950273514,
0.09446700662374496,
0.09398499131202698,
0.0919286385178566,
0.09184407442808151,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,958 | test | O=C(O)CCn1ncc2c1CCCC2 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 958 | 8,884 | 0.112482 | C1CN(CCN1CC2=CO2)CC3=CO3 | 0.157853 | [
"C1CN(CCN1CC2=CO2)CC3=CO3",
"COCC1=CC(=NO1)C2=CCCNC2",
"COCC1CN(CO1)C2=CN=CC=C2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CONC1=CC2=CC(=CC2C1)NOC",
"COCN1C=NC2C1=CC(=CC2)OC",
"CC1=CC=C(O1)C=NN2CCOCC2",
"CC1=C(C=NO1)C(=O)NCC2CCC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CN1CCC(=CC1)C2=NOC(=C2)CO",
"CC1=CC(=NO1)CN(C)C... | [
0.15785321593284607,
0.15323737263679504,
0.152572363615036,
0.15107688307762146,
0.1485651284456253,
0.14720956981182098,
0.14687758684158325,
0.14638389647006989,
0.14473630487918854,
0.14458635449409485,
0.14445097744464874,
0.14333981275558472,
0.14329294860363007,
0.1428264081478119,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,959 | test | O=C(O)CCn1ncc2c1CCCC2 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 1,361 | 8,884 | 0.018067 | CCONC1=CCCC2=NOC(=C21)C | 0.073726 | [
"CCONC1=CCCC2=NOC(=C21)C",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCON=C1CCCC2=NOC(=C21)C",
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CONC1=CC2=CC(=CC2C1)NOC",
"CC1(C2CCC1(C3=[N+](ON=C23)[O-])C)C",
"C1CNC(C2=CC=CC=C21)C(=O)[O-].[NH4+]",
"C1CCC(C1)ONC(=O)... | [
0.07372584939002991,
0.07139803469181061,
0.06718121469020844,
0.06315480172634125,
0.062465570867061615,
0.06199578940868378,
0.060441724956035614,
0.05969006568193436,
0.05918079987168312,
0.05902370065450668,
0.058192938566207886,
0.058065641671419144,
0.05776173248887062,
0.05752756074... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,960 | test | O=C(O)CCn1ncc2c1CCCC2 | [M+H]+ | null | null | 195.1128 | 45 | null | null | 1,157 | 8,884 | 0.082197 | CONC1=CC2=CC(=CC2C1)NOC | 0.137987 | [
"CONC1=CC2=CC(=CC2C1)NOC",
"C1CN(CCN1CC2=CO2)CC3=CO3",
"COCN1C=NC2C1=CC(=CC2)OC",
"COCC1=CC(=NO1)C2=CCCNC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC1=CC=C(O1)C=NN2CCOCC2",
"CN1CCC(=CC1)C2=NOC(=C2)CO",
"CC1=C(C(=NO1)C=CC2CCOC2)N",
"C1CCC(C1)ONC(=O)C2=CC=CN2",
"COCC1CN(CO1)C2=CN=CC=C2",
"CC(=O)N1C=CC(=N1)O... | [
0.13798685371875763,
0.1372191458940506,
0.1302638053894043,
0.1276000738143921,
0.12712422013282776,
0.12393778562545776,
0.12300072610378265,
0.12260860204696655,
0.12126808613538742,
0.12086649239063263,
0.1202913299202919,
0.12019777297973633,
0.1201319694519043,
0.11985108256340027,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,961 | test | O=C(O)CCn1ncc2c1CCCC2 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 1,199 | 8,884 | 0.057549 | CONC1=CC2=CC(=CC2C1)NOC | 0.107542 | [
"CONC1=CC2=CC(=CC2C1)NOC",
"C1CN(CCN1CC2=CO2)CC3=CO3",
"COCN1C=NC2C1=CC(=CC2)OC",
"CCONC1=CCCC2=NOC(=C21)C",
"CC1=CC(=NO1)CC2CCCNC2=O",
"C1CCC(C1)ONC(=O)C2=CC=CN2",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"CCON=C1CCCC2=NOC(=C21)C",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"CC1=C(C(=NO1)C=CC2CCOC2)N",
"COCN1CCOC2=C1C=C... | [
0.1075415089726448,
0.10328339040279388,
0.10245576500892639,
0.10226579755544662,
0.09696337580680847,
0.09561645239591599,
0.09542933851480484,
0.09405576437711716,
0.09263075143098831,
0.09230367094278336,
0.09207628667354584,
0.09195071458816528,
0.09049267321825027,
0.0900999233126640... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,962 | test | O=C(O)CCn1ncc2c1CCCC2 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 779 | 8,884 | 0.112555 | C1CN(CCN1CC2=CO2)CC3=CO3 | 0.152962 | [
"C1CN(CCN1CC2=CO2)CC3=CO3",
"COCC1=CC(=NO1)C2=CCCNC2",
"COCC1CN(CO1)C2=CN=CC=C2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CONC1=CC2=CC(=CC2C1)NOC",
"COCN1C=NC2C1=CC(=CC2)OC",
"CC1=C(C=NO1)C(=O)NCC2CCC2",
"CC1=CC=C(O1)C=NN2CCOCC2",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C(=O)... | [
0.15296247601509094,
0.15070055425167084,
0.14907974004745483,
0.1480356752872467,
0.14445114135742188,
0.14442932605743408,
0.14386768639087677,
0.14377573132514954,
0.1421786993741989,
0.14203983545303345,
0.14125379920005798,
0.14088109135627747,
0.14044205844402313,
0.14038507640361786... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,963 | test | O=C(O)CCn1ncc2c1CCCC2 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 1,218 | 8,884 | 0.019799 | CCONC1=CCCC2=NOC(=C21)C | 0.073007 | [
"CCONC1=CCCC2=NOC(=C21)C",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCON=C1CCCC2=NOC(=C21)C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1CN(CCN1CC2=CO2)CC3=CO3",
"CONC1=CC2=CC(=CC2C1)NOC",
"C1CCC(C1)ONC(=O)C2=CC=CN2",
"C1CNC(C2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CC1(C2CCC1(C3=[N+](ON=C23... | [
0.07300707697868347,
0.06914582848548889,
0.06673560291528702,
0.06028658151626587,
0.05973747372627258,
0.05959315598011017,
0.058743201196193695,
0.057515136897563934,
0.05749162659049034,
0.0574173703789711,
0.05689717456698418,
0.05689055100083351,
0.05610525980591774,
0.05514866486191... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,964 | test | O=C(O)C1CCCCC1n1cccn1 | [M+H-H2O]+ | null | null | 177.10224 | 20 | null | null | 5,316 | 8,884 | 0.098282 | CC1=CC(=NO1)CC2CCCNC2=O | 0.151108 | [
"CC1=CC(=NO1)CC2CCCNC2=O",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CC(=O)ON(CNC)C1=CC=CC=C1",
"C1=CC=C(C=C1)NNC(=O)CCCO",
"CCCC(=O)ON(C)C1=CC=NC=C1",
"C1=CC=NC(=C1)CNC(=O)CCCO",
"CCOC(=O)C1=C(C(=NN1C)C)C=C",
"CC1=C(C(... | [
0.15110808610916138,
0.14473675191402435,
0.14024697244167328,
0.13929085433483124,
0.13904964923858643,
0.1389158070087433,
0.1388855129480362,
0.1382066011428833,
0.13816580176353455,
0.13808411359786987,
0.13800549507141113,
0.13799461722373962,
0.13750013709068298,
0.13713154196739197,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,965 | test | O=C(O)C1CCCCC1n1cccn1 | [M+H-H2O]+ | null | null | 177.10224 | 20 | null | null | 5,128 | 8,884 | 0.098473 | CC1=CC(=NO1)CC2CCCNC2=O | 0.149671 | [
"CC1=CC(=NO1)CC2CCCNC2=O",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CC(=O)ON(CNC)C1=CC=CC=C1",
"C1=CC=C(C=C1)NNC(=O)CCCO",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CCCC(=O)ON(C)C1=CC=NC=C1",
"CC1=C(C(=NO1)C)CN(C)C(=O)C=C",
"C1=CC=NC(=C1)CNC(=O)CCCO",
"CCOC(=... | [
0.14967073500156403,
0.14423923194408417,
0.13881723582744598,
0.13869871199131012,
0.13823144137859344,
0.13821281492710114,
0.13814570009708405,
0.13793881237506866,
0.13754647970199585,
0.13750797510147095,
0.13748697936534882,
0.13678276538848877,
0.13666975498199463,
0.136564344167709... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,966 | test | O=C(O)C1CCCCC1n1cccn1 | [M+H-H2O]+ | null | null | 177.10224 | 60 | null | null | 3,301 | 8,884 | 0.129284 | CC1=CC(=NO1)CC2CCCNC2=O | 0.179496 | [
"CC1=CC(=NO1)CC2CCCNC2=O",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=C(C(=NO1)C=O)N2CCCCC2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"CN1C=CC=C1CCN2CCOC2=O",
"CC1... | [
0.17949628829956055,
0.17913711071014404,
0.17902788519859314,
0.175453782081604,
0.17490124702453613,
0.17240199446678162,
0.17225080728530884,
0.17204204201698303,
0.1713956594467163,
0.17027392983436584,
0.16966049373149872,
0.16934683918952942,
0.1689540594816208,
0.16871868073940277,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,967 | test | O=C(O)C1CCCCC1n1cccn1 | [M+H-H2O]+ | null | null | 177.10224 | 30 | null | null | 6,053 | 8,884 | 0.088564 | CC1=CC(=NO1)CC2CCCNC2=O | 0.145938 | [
"CC1=CC(=NO1)CC2CCCNC2=O",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"COCN1C=NC2C1=CC(=CC2)OC",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CCONC1=CCCC2=NOC(=C21)C",
"CCCC(=O)ON(C)C1=CC=NC=C1",
"C1COC(CO1)CNC2=CN=CC=C2",
"CC1=C(C(=NO1)... | [
0.1459376960992813,
0.14358048141002655,
0.13874715566635132,
0.1360381543636322,
0.1348378211259842,
0.13473965227603912,
0.13467833399772644,
0.13437016308307648,
0.13337160646915436,
0.13329154253005981,
0.13259294629096985,
0.13251811265945435,
0.13184046745300293,
0.13116498291492462,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,968 | test | O=C(O)C1CCCCC1n1cccn1 | [M+H-H2O]+ | null | null | 177.10224 | 20 | null | null | 6,399 | 8,884 | 0.062121 | CC(C=C)C(=O)N(C)N(C)C(=O)C#C | 0.11789 | [
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CC1=CC(=NO1)CC2CCCNC2=O",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CCONC1=CCCC2=NOC(=C21)C",
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"CC=C(C=C)NC(=O)N(C)C(=O)C=C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"C1CCN(... | [
0.1178901195526123,
0.11650482565164566,
0.1158553808927536,
0.11560630798339844,
0.11219722777605057,
0.11186420172452927,
0.11145395785570145,
0.10806392878293991,
0.10739563405513763,
0.10728619992733002,
0.10669535398483276,
0.10583880543708801,
0.10581324994564056,
0.10573291778564453... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,969 | test | O=C(O)C1CCCCC1n1cccn1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 6,724 | 8,884 | 0.034286 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.119248 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CC1... | [
0.11924763023853302,
0.11577560007572174,
0.11451080441474915,
0.11229634284973145,
0.11100272834300995,
0.10988791286945343,
0.10974991321563721,
0.1096305325627327,
0.10932242125272751,
0.10913433134555817,
0.10822330415248871,
0.10811364650726318,
0.10747036337852478,
0.1071185693144798... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,970 | test | O=C(O)C1CCCCC1n1cccn1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 6,678 | 8,884 | 0.034999 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.118859 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CC1... | [
0.11885901540517807,
0.11481143534183502,
0.11396293342113495,
0.11169464886188507,
0.10996455699205399,
0.10951445251703262,
0.10925766080617905,
0.1090691089630127,
0.1086934357881546,
0.1083848625421524,
0.10750982165336609,
0.10748744755983353,
0.10652801394462585,
0.10612095147371292,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,971 | test | O=C(O)C1CCCCC1n1cccn1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 4,324 | 8,884 | 0.097132 | CC1=CC(=NN1CC(=O)OC)C2CC2 | 0.175565 | [
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CC1=C(C=NO1)C(=O)NCC2CCC2",
"CC(C)C1=CC(=NO1)C(=O)NC2CC2",
"CC1=CC(=NO1)C(=O)NCC2CCC2"... | [
0.17556488513946533,
0.174446702003479,
0.17189094424247742,
0.17130061984062195,
0.17023909091949463,
0.16710315644741058,
0.16709673404693604,
0.1667967438697815,
0.16562065482139587,
0.16504192352294922,
0.16445264220237732,
0.1643872708082199,
0.1642172485589981,
0.16375069320201874,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,972 | test | O=C(O)C1CCCCC1n1cccn1 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 4,678 | 8,884 | 0.054298 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.127568 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"CC1(CC1)C2=C(C=NN2C)C(=O)OC",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1(CC1)C2=NN(C=C2C(=O)OC)C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"... | [
0.12756794691085815,
0.1216452419757843,
0.1186390221118927,
0.11760343611240387,
0.116411954164505,
0.11579164862632751,
0.11576706916093826,
0.11571763455867767,
0.11476249992847443,
0.11428987234830856,
0.11425463855266571,
0.11224111914634705,
0.1117851510643959,
0.11177708208560944,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,973 | test | O=C(O)C1CCCCC1n1cccn1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 7,614 | 8,884 | -0.011687 | CC=C(C=C)NC(=O)N(C)C(=O)C=C | 0.06951 | [
"CC=C(C=C)NC(=O)N(C)C(=O)C=C",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"CCCN1C2=C(N1)C(=O)CCC23CO3",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CCC2=C(C1)N(C(=O)N2O)C3CC3",
"CC(=N)C(=C(C(=O)C)C(=O)C)C(=N)C",
"C1CNC(C2=CC=C... | [
0.0695095956325531,
0.06901506334543228,
0.0671207383275032,
0.06704168766736984,
0.06696323305368423,
0.065217524766922,
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0.0643608495593071,
0.06140701472759247,
0.061371102929115295,
0.06072071194648743,
0.060682084411382675,
0.06042056903243065,
0.06038527935743332,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,974 | test | O=C(O)C1CCCCC1n1cccn1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 4,324 | 8,884 | 0.097049 | CC1=CC(=NN1CC(=O)OC)C2CC2 | 0.175648 | [
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=C(C=NO1)C(=O)NCC2CCC2",
"CC(C)C1=CC(=NO1)C(=O)NC2CC2",
"CC1=CC(=NO1)C(=O)NCC2CCC2"... | [
0.17564770579338074,
0.17448413372039795,
0.17197750508785248,
0.17139476537704468,
0.17034998536109924,
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0.16514185070991516,
0.16456374526023865,
0.1645154058933258,
0.16433778405189514,
0.1638287603855133,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,975 | test | O=C(O)C1CCCCC1n1cccn1 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 4,674 | 8,884 | 0.054231 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.127372 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"CC1(CC1)C2=C(C=NN2C)C(=O)OC",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1(CC1)C2=NN(C=C2C(=O)OC)C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"... | [
0.1273718625307083,
0.12145858258008957,
0.11844562739133835,
0.11738474667072296,
0.11621232330799103,
0.11558026075363159,
0.11557327210903168,
0.11551820486783981,
0.1145484447479248,
0.11408662796020508,
0.11403670161962509,
0.11203989386558533,
0.1115872859954834,
0.1115650162100792,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,976 | test | O=C(O)C1CCCCC1n1cccn1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 7,615 | 8,884 | -0.011739 | CC=C(C=C)NC(=O)N(C)C(=O)C=C | 0.069456 | [
"CC=C(C=C)NC(=O)N(C)C(=O)C=C",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"CCCN1C2=C(N1)C(=O)CCC23CO3",
"C1CCC2=C(C1)N(C(=O)N2O)C3CC3",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CNC(C2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CC(=N)C(=... | [
0.06945633143186569,
0.06901708990335464,
0.06707245111465454,
0.06703916192054749,
0.06694461405277252,
0.06519661843776703,
0.06434912234544754,
0.0643458366394043,
0.061362020671367645,
0.0613432452082634,
0.0607433021068573,
0.06066717207431793,
0.060362935066223145,
0.0603603720664978... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,977 | test | Cc1cn2CC(C(=O)O)CC(C)c2n1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 845 | 8,884 | 0.086528 | C1CN(CCN1CC2=CO2)CC3=CO3 | 0.139708 | [
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CONC1=CC2=CC(=CC2C1)NOC",
"CC1=CC(=NO1)CC2CCCNC2=O",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"COCN1C=NC2C1=CC(=CC2)OC",
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1CCC(C1)ONC(=O)C2=CC=CN2",
"COCC1CN(CO1)C2=CN=CC=C2",
"C1CNC1C2=CC(=NO... | [
0.13970798254013062,
0.12489831447601318,
0.12325520813465118,
0.12027129530906677,
0.11914664506912231,
0.1183842122554779,
0.11801481992006302,
0.11798558384180069,
0.11786231398582458,
0.11775156855583191,
0.11758384108543396,
0.11755264550447464,
0.1175331175327301,
0.11739231646060944... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,978 | test | Cc1cn2CC(C(=O)O)CC(C)c2n1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 806 | 8,884 | 0.06225 | C1CN(CCN1CC2=CO2)CC3=CO3 | 0.109413 | [
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CONC1=CC2=CC(=CC2C1)NOC",
"CCONC1=CCCC2=NOC(=C21)C",
"C1CNC1C2=CC(=NO2)C3CCOC3",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1CCC(C1)ONC(=O)C2=CC=CN2",
"C1C(NCC2=CC=... | [
0.10941275209188461,
0.1073768362402916,
0.10720270872116089,
0.10157520323991776,
0.10027600824832916,
0.09955665469169617,
0.09890586137771606,
0.09806849807500839,
0.0980362743139267,
0.09786532074213028,
0.09734325110912323,
0.09658414125442505,
0.09640485793352127,
0.09629260748624802... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,979 | test | Cc1cn2CC(C(=O)O)CC(C)c2n1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 1,169 | 8,884 | 0.088618 | C1CN(CCN1CC2=CO2)CC3=CO3 | 0.134677 | [
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"COCN1C=NC2C1=CC(=CC2)OC",
"CONC1=CC2=CC(=CC2C1)NOC",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"CC1=C(C(=NO1)C=CC2CCOC2)N",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"COCC1CN(CO1)C... | [
0.13467690348625183,
0.13309252262115479,
0.12978608906269073,
0.12938503921031952,
0.12681613862514496,
0.12566247582435608,
0.1253330111503601,
0.12503448128700256,
0.12419216334819794,
0.12329420447349548,
0.12246297299861908,
0.12198852747678757,
0.12178833782672882,
0.1215285882353782... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,980 | test | Cc1cn2CC(C(=O)O)CC(C)c2n1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 1,195 | 8,884 | 0.024054 | C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+] | 0.067838 | [
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCON=C1CCCC2=NOC(=C21)C",
"CCONC1=CCCC2=NOC(=C21)C",
"CC1(C2CCC1(C3=[N+](ON=C23)[O-])C)C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCCC(=O)ON1C=CC(=N1)C2CC2",
"CC(C=C)C(=O)N(C)N(C)C(... | [
0.06783785670995712,
0.06712615489959717,
0.06609556823968887,
0.06364082545042038,
0.06281867623329163,
0.061619896441698074,
0.06132173165678978,
0.060799889266490936,
0.060545410960912704,
0.06017593666911125,
0.06011038273572922,
0.06000738963484764,
0.05928603559732437,
0.058899529278... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,981 | test | Cc1cn2CC(C(=O)O)CC(C)c2n1 | [M+H]+ | null | null | 195.1128 | 45 | null | null | 1,100 | 8,884 | 0.071887 | C1CN2CCC1C(C2)OC3=NOC=C3 | 0.115747 | [
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CN(CCN1CC2=CO2)CC3=CO3",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"COCN1C=NC2C1=CC(=CC2)OC",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"C1CCC(C1)ONC(=O)C2=CC=CN2",
"CCONC1=CCCC... | [
0.11574722826480865,
0.11355167627334595,
0.11017637699842453,
0.10918759554624557,
0.10905180126428604,
0.1083938330411911,
0.10729529708623886,
0.10727009177207947,
0.1066993921995163,
0.1059911921620369,
0.10577405989170074,
0.10525299608707428,
0.10498490929603577,
0.10450474172830582,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,982 | test | Cc1cn2CC(C(=O)O)CC(C)c2n1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 1,249 | 8,884 | 0.086119 | C1CN(CCN1CC2=CO2)CC3=CO3 | 0.131935 | [
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"COCN1C=NC2C1=CC(=CC2)OC",
"CONC1=CC2=CC(=CC2C1)NOC",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"CC1=C(C(=NO1)C=CC2CCOC2)N",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"CC1=CC(=NN1C)... | [
0.13193519413471222,
0.13121600449085236,
0.1284961998462677,
0.12819841504096985,
0.1261131465435028,
0.12451939284801483,
0.12339915335178375,
0.12336912751197815,
0.12235419452190399,
0.12183335423469543,
0.12100528180599213,
0.12083011865615845,
0.1200929507613182,
0.11995604634284973,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,983 | test | Cc1cn2CC(C(=O)O)CC(C)c2n1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 1,919 | 8,884 | 0.017398 | CCON=C1CCCC2=NOC(=C21)C | 0.064261 | [
"CCON=C1CCCC2=NOC(=C21)C",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCONC1=CCCC2=NOC(=C21)C",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CC1(C2CCC1(C3=[N+](ON=C23)[O-])C)C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CCCC(=O)ON1C=CC(=N1)C2CC2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"C1CNC(C2=CC=CC=C21... | [
0.06426093727350235,
0.06322798132896423,
0.06300496309995651,
0.06178797781467438,
0.05830186605453491,
0.05773826688528061,
0.05676979571580887,
0.05665286257863045,
0.056367818266153336,
0.05580006539821625,
0.055795490741729736,
0.05569823831319809,
0.05536669120192528,
0.0547612830996... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,984 | test | Cc1cn2CC(C(=O)O)CC(C)c2n1 | [M+H]+ | null | null | 195.1128 | 45 | null | null | 1,111 | 8,884 | 0.069274 | C1CN2CCC1C(C2)OC3=NOC=C3 | 0.113089 | [
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CN(CCN1CC2=CO2)CC3=CO3",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"COCN1C=NC2C1=CC(=CC2)OC",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"CCONC1=CCCC2=NOC(=C21)C",
"C1CCC(C1)ONC(... | [
0.11308886110782623,
0.10991587489843369,
0.10805635154247284,
0.10638880729675293,
0.10631617158651352,
0.10581560432910919,
0.10492849349975586,
0.10462858527898788,
0.10446860641241074,
0.10411813110113144,
0.10331151634454727,
0.103197380900383,
0.10214146971702576,
0.10202576965093613... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,985 | test | O=C(O)c1cn(C2CCCCC2)nc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 3,765 | 8,884 | 0.060292 | CC1(CC2CN(CC2C1)C(=O)O)C#N | 0.126327 | [
"CC1(CC2CN(CC2C1)C(=O)O)C#N",
"C1CC(OC1)CNC(=O)C2(CC2)C#N",
"C1CCC2(C1)CC(=O)C(C(=O)C2)N=N",
"C1CCC2(C1)CC2C(C#N)NC(=O)O",
"C1CC2CN(C1)CC2C(C#N)C(=O)O",
"C1CC(CN(C1)C(=O)C2(CC2)C#N)O",
"C1CC2C(C1)OCCN2C(=O)CC#N",
"C1CC(N(C1)C(=O)C2(CC2)C#N)CO",
"C1CC(COC1)NC(=O)C2(CC2)C#N",
"C1CCC(C1)OC(=O)N2CC(C2... | [
0.1263265609741211,
0.12565939128398895,
0.12455432862043381,
0.12405990064144135,
0.12378355115652084,
0.12346966564655304,
0.12301649153232574,
0.12285315245389938,
0.12098720669746399,
0.12091896682977676,
0.12071345001459122,
0.12070634961128235,
0.12063805013895035,
0.1205372959375381... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,986 | test | O=C(O)c1cn(C2CCCCC2)nc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 2,766 | 8,884 | 0.079037 | C1CC(OC1)CNC(=O)C2(CC2)C#N | 0.132485 | [
"C1CC(OC1)CNC(=O)C2(CC2)C#N",
"C1CCC(C1)OC(=O)N2CC(C2)C#N",
"C1CC(OC1)C(=O)NC(C#N)C2CC2",
"C1CC2CN(C1)CC2C(C#N)C(=O)O",
"C1CC(CN(C1)C(=O)C2(CC2)C#N)O",
"C1CCC2(C1)CC2C(C#N)NC(=O)O",
"C1CC(CN(C1)C2CCOC2=O)C#N",
"C1CCC2(C1)CC(=O)C(C(=O)C2)N=N",
"CC1(CC2CN(CC2C1)C(=O)O)C#N",
"C1CN(CCOC1)C(=O)C2(CC2)C... | [
0.13248451054096222,
0.13126453757286072,
0.1312069296836853,
0.13084430992603302,
0.12948215007781982,
0.1292032152414322,
0.12895865738391876,
0.12885263562202454,
0.12882545590400696,
0.1287812888622284,
0.1286899447441101,
0.12864357233047485,
0.1281713992357254,
0.1280704140663147,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,987 | test | O=C(O)c1cn(C2CCCCC2)nc1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 6,535 | 8,884 | -0.062549 | C1CCC2C(C1)CC(N2C(=O)O)C#N | 0.02566 | [
"C1CCC2C(C1)CC(N2C(=O)O)C#N",
"C1CC2C(CC1O2)(C#N)C3(CNC3)O",
"CC1(CC2CCC(C1)N2C(=O)O)C#N",
"[HH].CC1=CC=CC=C1C.C(=N)=O.C(=N)=O",
"CC1(CC2CN(CC2C1)C(=O)O)C#N",
"C1CC(C1)(C#N)C(=O)N2CCOCC2",
"C1CC=NC(=O)C1.C1C=CC(=O)CN1",
"C1CC2CC(CC1N2C(=O)O)CC#N",
"C1CCC2(C1)CC2C(C#N)NC(=O)O",
"C1C(CC2C1CN(C2)C(=O... | [
0.025659505277872086,
0.023183705285191536,
0.020549505949020386,
0.019737154245376587,
0.018962575122714043,
0.012670224532485008,
0.011515997350215912,
0.010572941042482853,
0.009706961922347546,
0.009551523253321648,
0.009112551808357239,
0.008415336720645428,
0.0076811229810118675,
0.0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,988 | test | O=C(O)c1cn(C2CCCCC2)nc1 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 1,747 | 8,884 | 0.100328 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.141366 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"C1CCC(C1)OC(=O)N2CC(C2)C#N",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"C1CC(OC1)C(=O)NC(C#N)C2CC2",
"C=CN1C(=O)C2(CCCCC2)NC1=O",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"C1CC(OC1)CNC(=O)C2(CC2)C#N",
"COC1CC(NC1)C(=O)N2C=CC=C2",
"C1CN(CCOC1)C(=O)C2(CC2)C#N"... | [
0.14136628806591034,
0.13783390820026398,
0.13732312619686127,
0.13657882809638977,
0.13628330826759338,
0.13627871870994568,
0.13557443022727966,
0.1346082091331482,
0.13435415923595428,
0.13341239094734192,
0.13339823484420776,
0.13331915438175201,
0.13296204805374146,
0.1328012347221374... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,989 | test | O=C(O)c1cn(C2CCCCC2)nc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 1,295 | 8,884 | 0.113397 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.158324 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=C(C(=NO1)C=O)N2CCCCC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC1=C(C(=NO1)C)CNC(=O)C2CC2",
... | [
0.15832366049289703,
0.15112729370594025,
0.15032115578651428,
0.14997848868370056,
0.14978060126304626,
0.14942654967308044,
0.1482429802417755,
0.14510414004325867,
0.14403750002384186,
0.1439017802476883,
0.14298328757286072,
0.14291886985301971,
0.14248459041118622,
0.1424446851015091,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,990 | test | O=C(O)c1cn(C2CCCCC2)nc1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 6,297 | 8,884 | -0.061823 | C1CCC2C(C1)CC(N2C(=O)O)C#N | 0.025773 | [
"C1CCC2C(C1)CC(N2C(=O)O)C#N",
"C1CC2C(CC1O2)(C#N)C3(CNC3)O",
"CC1(CC2CCC(C1)N2C(=O)O)C#N",
"CC1(CC2CN(CC2C1)C(=O)O)C#N",
"[HH].CC1=CC=CC=C1C.C(=N)=O.C(=N)=O",
"C1CC(C1)(C#N)C(=O)N2CCOCC2",
"C1CC=NC(=O)C1.C1C=CC(=O)CN1",
"C1CC2CC(CC1N2C(=O)O)CC#N",
"C1CCC2(C1)CC2C(C#N)NC(=O)O",
"C1C(CC2C1CN(C2)C(=O... | [
0.02577325887978077,
0.022671503946185112,
0.020640086382627487,
0.019284145906567574,
0.018844354897737503,
0.012708925642073154,
0.011092618107795715,
0.010532033629715443,
0.010125987231731415,
0.009637748822569847,
0.008989309892058372,
0.008468185551464558,
0.007763435132801533,
0.007... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,991 | test | O=C(O)c1cn(C2CCCCC2)nc1 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 1,750 | 8,884 | 0.099587 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.140252 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"C1CCC(C1)OC(=O)N2CC(C2)C#N",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"C=CN1C(=O)C2(CCCCC2)NC1=O",
"C1CC(OC1)C(=O)NC(C#N)C2CC2",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"C1CC(OC1)CNC(=O)C2(CC2)C#N",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"COC1CC(NC1)C(=O)N2C=CC=C2",
"C1CN(CCOC1)C(=O)C2(CC2)C#N"... | [
0.1402517408132553,
0.13788072764873505,
0.13639198243618011,
0.13617795705795288,
0.1360645592212677,
0.1356363445520401,
0.13466107845306396,
0.13458138704299927,
0.13378024101257324,
0.13344351947307587,
0.1325869858264923,
0.13254688680171967,
0.1321662813425064,
0.13211579620838165,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,992 | test | O=C(O)c1cn(C2CCCCC2)nc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 1,229 | 8,884 | 0.112928 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.15741 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=C(C(=NO1)C=O)N2CCCCC2",
"CC1=C(C(=NO1)C)CNC(=O)C2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
... | [
0.1574096828699112,
0.15007667243480682,
0.14940771460533142,
0.14899325370788574,
0.1488296538591385,
0.148292675614357,
0.1471647024154663,
0.14391270279884338,
0.14289490878582,
0.14283719658851624,
0.1419636309146881,
0.14156851172447205,
0.14147037267684937,
0.14145812392234802,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,993 | test | CC1CCCn2c(CC(=O)O)cnc12 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 5,089 | 8,884 | 0.024252 | C1CN(CCN1CC2=CO2)CC3=CO3 | 0.126174 | [
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"C1OC2=C(O1)C=C(C=C2)CC(CN)N",
"C1CNC1C2=CC(=NO2)C3CCOC3",
"C1CC23C1C4(CNC5C(O5)O4)CN2C3",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"CCOC1=NC2=C(C=C1)N(CCO2)C",
"C1... | [
0.12617437541484833,
0.12146586179733276,
0.12007975578308105,
0.11959609389305115,
0.1147705540060997,
0.11429961025714874,
0.11289824545383453,
0.1123502105474472,
0.10991266369819641,
0.10967008024454117,
0.10835006833076477,
0.10719003528356552,
0.10662538558244705,
0.10646186769008636... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,994 | test | CC1CCCn2c(CC(=O)O)cnc12 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 7,389 | 8,884 | 0.006825 | C1CN2CCC1C(C2)OC3=NOC=C3 | 0.099907 | [
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCONC1=CCCC2=NOC(=C21)C",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"C1CNC1C2=CC(=NO2)C3CCOC3",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
... | [
0.0999070405960083,
0.09688983112573624,
0.0951954796910286,
0.09326642751693726,
0.09273204207420349,
0.09240759164094925,
0.0923028290271759,
0.09206866472959518,
0.09200591593980789,
0.09179240465164185,
0.09173709154129028,
0.09074678272008896,
0.08969064801931381,
0.08905608206987381,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,995 | test | CC1CCCn2c(CC(=O)O)cnc12 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 6,011 | 8,884 | 0.029176 | C1CN2CCC1C(C2)OC3=NOC=C3 | 0.121115 | [
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"C1CNC1C2=CC(=NO2)C3CCOC3",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCOC1=NC2=C(C=C1)N(CCO2)C",
"C1CCC(C... | [
0.12111474573612213,
0.11887912452220917,
0.11433303356170654,
0.11252261698246002,
0.11179429292678833,
0.11168741434812546,
0.11082910746335983,
0.11001139879226685,
0.10992439836263657,
0.10892513394355774,
0.10814402997493744,
0.10796240717172623,
0.10722604393959045,
0.107224851846694... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,996 | test | CC1CCCn2c(CC(=O)O)cnc12 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 8,385 | 8,884 | -0.018761 | C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+] | 0.073849 | [
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCONC1=CCCC2=NOC(=C21)C",
"CCON=C1CCCC2=NOC(=C21)C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CC1(C2CCC1(C3=[N+](ON=C23)[O-])C)C",
"C1CNC(C2=CC=CC=C21)C(=O)[O-].[NH4+]",
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CCOC1=NC(=NC(=C... | [
0.07384937256574631,
0.0736466571688652,
0.07017756253480911,
0.06732603162527084,
0.06571749597787857,
0.06397411972284317,
0.0639413520693779,
0.06369359791278839,
0.06192466616630554,
0.06187504529953003,
0.06137760728597641,
0.061246756464242935,
0.06063053756952286,
0.0602187365293502... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,997 | test | CC1CCCn2c(CC(=O)O)cnc12 | [M+H]+ | null | null | 195.1128 | 45 | null | null | 7,393 | 8,884 | 0.020703 | C1CN2CCC1C(C2)OC3=NOC=C3 | 0.099565 | [
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CCONC1=CCCC2=NOC(=C21)C",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"CCON=C1... | [
0.09956526011228561,
0.09692724049091339,
0.09560955315828323,
0.09439073503017426,
0.09416772425174713,
0.09330873191356659,
0.09232631325721741,
0.09226521849632263,
0.09171398729085922,
0.09128677845001221,
0.09012672305107117,
0.09004354476928711,
0.08931862562894821,
0.089193806052207... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,998 | test | CC1CCCn2c(CC(=O)O)cnc12 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 6,152 | 8,884 | 0.028552 | C1CN2CCC1C(C2)OC3=NOC=C3 | 0.116792 | [
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CNC1C2... | [
0.11679168790578842,
0.111651711165905,
0.10773953050374985,
0.10773775726556778,
0.10763660818338394,
0.10733760893344879,
0.1065380871295929,
0.10643643140792847,
0.10596936196088791,
0.1059236228466034,
0.10551571100950241,
0.10427126288414001,
0.10374394804239273,
0.10366736352443695,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,999 | test | CC1CCCn2c(CC(=O)O)cnc12 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 8,392 | 8,884 | -0.016413 | CCONC1=CCCC2=NOC(=C21)C | 0.070541 | [
"CCONC1=CCCC2=NOC(=C21)C",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCON=C1CCCC2=NOC(=C21)C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CC1(C2CCC1(C3=[N+](ON=C23)[O-])C)C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CNC(C2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCOC1=NC(=N... | [
0.07054087519645691,
0.0688047856092453,
0.06802547723054886,
0.06295860558748245,
0.06251262873411179,
0.061563730239868164,
0.06064707785844803,
0.060543280094861984,
0.060149841010570526,
0.0589800663292408,
0.058175310492515564,
0.05759022757411003,
0.05733470991253853,
0.0569943152368... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,000 | test | CC1CCCn2c(CC(=O)O)cnc12 | [M+H]+ | null | null | 195.1128 | 45 | null | null | 7,428 | 8,884 | 0.020827 | CCOC(=O)C1=C2CCCC2=NN1C | 0.094725 | [
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"CCONC1=CCCC2=NOC(=C21)C",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"COC(=O)C... | [
0.09472483396530151,
0.09452010691165924,
0.09381408989429474,
0.09022918343544006,
0.08984428644180298,
0.08960993587970734,
0.08915325254201889,
0.08860976994037628,
0.08811460435390472,
0.08729320764541626,
0.08706466853618622,
0.08691272139549255,
0.0865791067481041,
0.0858827084302902... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,001 | test | CCc1cn2CCC(C(=O)O)Cc2n1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 913 | 8,884 | 0.097951 | C1CN(CCN1CC2=CO2)CC3=CO3 | 0.139932 | [
"C1CN(CCN1CC2=CO2)CC3=CO3",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"COCC1CN(CO1)C2=CN=CC=C2",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"C1CCOC... | [
0.139932319521904,
0.13481910526752472,
0.13431885838508606,
0.13288210332393646,
0.13181793689727783,
0.128922700881958,
0.12743046879768372,
0.12669502198696136,
0.12619075179100037,
0.125697523355484,
0.12530666589736938,
0.12507563829421997,
0.12477090954780579,
0.1246018335223198,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,002 | test | CCc1cn2CCC(C(=O)O)Cc2n1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 1,681 | 8,884 | 0.038664 | C1CC12CC2(CCOC3=CC=NN3)O | 0.10854 | [
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1CNC1C2=CC(=NO2)C3CCOC3",
"CC1(C2CCC1(C3=[N+](ON=C23)[O-])C)C",
"CCONC1=CCCC2=NOC(=C21)C",
"CCOC1=NC2=C(C=C1)N(CCO2)C",
"C1CCOC(C1)N2C3=C(COC3)... | [
0.10853958874940872,
0.1024865135550499,
0.10113810747861862,
0.09810741990804672,
0.09698832035064697,
0.09556000679731369,
0.09550333023071289,
0.09367159008979797,
0.09348902106285095,
0.09309061616659164,
0.09181949496269226,
0.09099235385656357,
0.09061072766780853,
0.0900443196296691... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,003 | test | CCc1cn2CCC(C(=O)O)Cc2n1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 1,508 | 8,884 | 0.060704 | C1CN2CCC1C(C2)OC3=NOC=C3 | 0.116244 | [
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CC12CC2(CCOC3=CC=NN3)O",
"CCOC1=NC2=C(C=C1)N(CCO2)C",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1OC2=C(O1)C=C(C=C2)CC(CN)N",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"CCONC1=CCCC2=NOC(=C21)C",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"C1CNC1C2=CC(=NO2)C3CCOC3",
"C1C(NCC... | [
0.1162443608045578,
0.11384540796279907,
0.11086896806955338,
0.10656926780939102,
0.10615581274032593,
0.10572357475757599,
0.10516557097434998,
0.10467114299535751,
0.10437054187059402,
0.1029837355017662,
0.10199727863073349,
0.10164850205183029,
0.10158093273639679,
0.1011761873960495,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,004 | test | CCc1cn2CCC(C(=O)O)Cc2n1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 4,261 | 8,884 | 0.006548 | C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+] | 0.065132 | [
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCON=C1CCCC2=NOC(=C21)C",
"CCONC1=CCCC2=NOC(=C21)C",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CC1(C2CCC1(C3=[N+](ON=C23)[O-])C)C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CCCC(=O)ON1C=CC(=N1)C2CC2",
"C1CNC(C2=CC=CC=C21... | [
0.0651322454214096,
0.06460262089967728,
0.06308960169553757,
0.06115070730447769,
0.060578785836696625,
0.05952678248286247,
0.05841263011097908,
0.05838840454816818,
0.05759483575820923,
0.05758429318666458,
0.057452429085969925,
0.05676938593387604,
0.05638705566525459,
0.05634712055325... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,005 | test | CCc1cn2CCC(C(=O)O)Cc2n1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 1,554 | 8,884 | 0.057954 | C1CN2CCC1C(C2)OC3=NOC=C3 | 0.113669 | [
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CC12CC2(CCOC3=CC=NN3)O",
"CCOC1=NC2=C(C=C1)N(CCO2)C",
"CCONC1=CCCC2=NOC(=C21)C",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"C1OC2=C(O1)C=C(C=C2)CC(CN)N",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"C1CNC1C2=CC(=NO2)C3CCOC3",
"C1C(NCC... | [
0.11366893351078033,
0.11010301113128662,
0.10768561065196991,
0.104180246591568,
0.10306279361248016,
0.10299193859100342,
0.10262423008680344,
0.10254722833633423,
0.10197250545024872,
0.10006636381149292,
0.10003184527158737,
0.09973576664924622,
0.09939521551132202,
0.09880351275205612... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,006 | test | CCc1cn2CCC(C(=O)O)Cc2n1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 5,562 | 8,884 | 0.00333 | CC(C=C)C(=O)N(C)N(C)C(=O)C#C | 0.06465 | [
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CCON=C1CCCC2=NOC(=C21)C",
"CCONC1=CCCC2=NOC(=C21)C",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CC=C(C=C)NC(=O)N(C)C(=O)C=C",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CCCC(=O)NC1=C2CCCC2=NO1",
"CCCC(=O)ON1C=CC(=N1)C2CC2",... | [
0.06465008854866028,
0.0628620833158493,
0.06098685413599014,
0.0602603405714035,
0.05813328176736832,
0.056131646037101746,
0.05612920969724655,
0.0557720810174942,
0.0557539165019989,
0.05572041869163513,
0.05552750080823898,
0.053695447742938995,
0.05365881323814392,
0.05224313586950302... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,007 | test | O=C(O)c1c(C2CCCCC2)[nH]nc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 5,225 | 8,884 | -0.067854 | C1CN(CCN1CC2=CO2)CC3=CO3 | 0.078568 | [
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1CC23C1C4(CNC5C(O5)O4)CN2C3",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"CN1C2CCC1C3=C(C2)ON=C3CO",
"CC12CCC(N1)C3C2C(=O)N(C3=O)C",
"C1C[N+]2(CC[N+]1(C3=CC=CC=C32)O)O",
"C1CC(NC1)C2=C3COCCC3=NO2",
"C1CNC1C2=CC(=NO2)C3CCOC3",
"[HH].[HH].CN1C=CC2=C1C=C(C... | [
0.07856761664152145,
0.07647056132555008,
0.074432373046875,
0.072028748691082,
0.07004489004611969,
0.06709041446447372,
0.06680381298065186,
0.06625227630138397,
0.0626264289021492,
0.060382917523384094,
0.060336336493492126,
0.06024017557501793,
0.05837269127368927,
0.05813775584101677,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,008 | test | O=C(O)c1c(C2CCCCC2)[nH]nc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 3,534 | 8,884 | -0.068843 | CC12CCC(N1)C3C2C(=O)N(C3=O)C | 0.055776 | [
"CC12CCC(N1)C3C2C(=O)N(C3=O)C",
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1C[N+]2(CC[N+]1(C3=CC=CC=C32)O)O",
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"CN1C2CCC1C3=C(C2)ON=C3CO",
"C1CC23C1C4(CNC5C(O5)O4)CN2C3",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"C1CC2(CCC1N3N2C=CC3)C(=O)O",
"C1CC(NC1)C2=C... | [
0.05577591806650162,
0.055223800241947174,
0.05440523847937584,
0.05164911225438118,
0.05055190250277519,
0.04967522248625755,
0.048589687794446945,
0.04773436486721039,
0.045341137796640396,
0.04464650899171829,
0.04384506866335869,
0.0437222421169281,
0.04122152552008629,
0.0402618423104... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,009 | test | O=C(O)c1c(C2CCCCC2)[nH]nc1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 3,557 | 8,884 | -0.057712 | C1CCC2C(C1)CC(N2C(=O)O)C#N | 0.024332 | [
"C1CCC2C(C1)CC(N2C(=O)O)C#N",
"C1CC2C(CC1O2)(C#N)C3(CNC3)O",
"CC1(CC2CCC(C1)N2C(=O)O)C#N",
"CC1(CC2CN(CC2C1)C(=O)O)C#N",
"[HH].CC1=CC=CC=C1C.C(=N)=O.C(=N)=O",
"C1CC(C1)(C#N)C(=O)N2CCOCC2",
"C1CC2CC(CC1N2C(=O)O)CC#N",
"C1C(CC2C1CN(C2)C(=O)O)CC#N",
"C1CC2CN(CC1CC2C#N)C(=O)O",
"C1C2CC3(CC(C2=O)(CC1C3... | [
0.024331599473953247,
0.023870350793004036,
0.020412050187587738,
0.018499253317713737,
0.014596394263207912,
0.01087244227528572,
0.010784397833049297,
0.009177305735647678,
0.0090956324711442,
0.008714892901480198,
0.008189127780497074,
0.008039109408855438,
0.006374083459377289,
0.00632... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,010 | test | O=C(O)c1c(C2CCCCC2)[nH]nc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 945 | 8,884 | 0.030331 | C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+] | 0.075689 | [
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCONC1=CCCC2=NOC(=C21)C",
"CC1(C2CCC1(C3=[N+](ON=C23)[O-])C)C",
"CCON=C1CCCC2=NOC(=C21)C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1CNC1C2=CC(=NO2)C3CCOC3",
"C1CCC(C1)ONC(=O)C2=CC=CN2",
"C1CCOC(C1)N2C3=C(COC3)C=... | [
0.07568857818841934,
0.07193486392498016,
0.07189072668552399,
0.07185166329145432,
0.07023935765028,
0.07000888139009476,
0.06859268993139267,
0.06833341717720032,
0.06750446557998657,
0.06724323332309723,
0.06721454113721848,
0.0671122595667839,
0.06667185574769974,
0.06654608249664307,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,011 | test | O=C(O)c1c(C2CCCCC2)[nH]nc1 | [M+H]+ | null | null | 195.1128 | 45 | null | null | 4,885 | 8,884 | -0.069483 | C1CCC2C(C1)CC(N2C(=O)O)C#N | 0.028624 | [
"C1CCC2C(C1)CC(N2C(=O)O)C#N",
"C1CC2C(CC1O2)(C#N)C3(CNC3)O",
"CC1(CC2CCC(C1)N2C(=O)O)C#N",
"CC1(CC2CN(CC2C1)C(=O)O)C#N",
"C1C(CC12CC(C2)NC(=O)O)CC#N",
"C1C2CC3(CC(C2=O)(CC1C3=O)N)N",
"C1CC2CN(CC1CC2C#N)C(=O)O",
"[HH].CC1=CC=CC=C1C.C(=N)=O.C(=N)=O",
"C=C1C(O1)N2CCN(CC2)C3C(=C)O3",
"C1C(CC2C1CN(C2)C... | [
0.028624333441257477,
0.027071427553892136,
0.021654795855283737,
0.020792480558156967,
0.015345823019742966,
0.015343787148594856,
0.0144710224121809,
0.014264412224292755,
0.013972125016152859,
0.012762421742081642,
0.012633237987756729,
0.011897502467036247,
0.01149625051766634,
0.01117... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,012 | test | O=C(O)c1c(C2CCCCC2)[nH]nc1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 3,332 | 8,884 | -0.060273 | C1CCC2C(C1)CC(N2C(=O)O)C#N | 0.021512 | [
"C1CCC2C(C1)CC(N2C(=O)O)C#N",
"C1CC2C(CC1O2)(C#N)C3(CNC3)O",
"CC1(CC2CCC(C1)N2C(=O)O)C#N",
"CC1(CC2CN(CC2C1)C(=O)O)C#N",
"[HH].CC1=CC=CC=C1C.C(=N)=O.C(=N)=O",
"C1CC(C1)(C#N)C(=O)N2CCOCC2",
"C1CC2CC(CC1N2C(=O)O)CC#N",
"C1C2CC3(CC(C2=O)(CC1C3=O)N)N",
"C1C(CC2C1CN(C2)C(=O)O)CC#N",
"C1CC2CN(CC1CC2C#N)... | [
0.021511957049369812,
0.020358148962259293,
0.01719418168067932,
0.01509320642799139,
0.010861852206289768,
0.0074171628803014755,
0.007295673713088036,
0.005974416621029377,
0.0057361433282494545,
0.00554522592574358,
0.005032014101743698,
0.004806449171155691,
0.00367150641977787,
0.0028... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,013 | test | O=C(O)c1c(C2CCCCC2)[nH]nc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 562 | 8,884 | 0.033141 | C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+] | 0.070115 | [
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCON=C1CCCC2=NOC(=C21)C",
"CCONC1=CCCC2=NOC(=C21)C",
"CC1(C2CCC1(C3=[N+](ON=C23)[O-])C)C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CCCC(=O)ON1C=CC(=N1)C2CC2",
"CCOC1=NC(=NC(=C1)OC)C2... | [
0.07011505216360092,
0.06896009296178818,
0.06844280660152435,
0.06583888828754425,
0.06570775806903839,
0.06444130092859268,
0.06353890895843506,
0.06345957517623901,
0.06280620396137238,
0.06258146464824677,
0.06248064339160919,
0.06201612576842308,
0.06154518947005272,
0.061535924673080... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,014 | test | O=C(O)c1c(C2CCCCC2)[nH]nc1 | [M+H]+ | null | null | 195.1128 | 45 | null | null | 4,718 | 8,884 | -0.07145 | C1CCC2C(C1)CC(N2C(=O)O)C#N | 0.025357 | [
"C1CCC2C(C1)CC(N2C(=O)O)C#N",
"C1CC2C(CC1O2)(C#N)C3(CNC3)O",
"CC1(CC2CCC(C1)N2C(=O)O)C#N",
"CC1(CC2CN(CC2C1)C(=O)O)C#N",
"C1C(CC12CC(C2)NC(=O)O)CC#N",
"C1CC2CN(CC1CC2C#N)C(=O)O",
"[HH].CC1=CC=CC=C1C.C(=N)=O.C(=N)=O",
"C1C2CC3(CC(C2=O)(CC1C3=O)N)N",
"C1CC(C1)(C#N)C(=O)N2CCOCC2",
"C1C(CC2C1CN(C2)C(=... | [
0.025356654077768326,
0.02253715880215168,
0.018044564872980118,
0.017362672835588455,
0.011611977592110634,
0.009935479611158371,
0.00926503911614418,
0.009092438034713268,
0.009041834622621536,
0.008902941830456257,
0.008380373939871788,
0.007891668006777763,
0.007735311519354582,
0.0075... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,015 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M+H-H2O]+ | null | null | 177.10224 | 20 | null | null | 8,875 | 8,884 | 0.016674 | C1=CC=C(C=C1)NC(=O)CNCCO | 0.182367 | [
"C1=CC=C(C=C1)NC(=O)CNCCO",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"CCOCNC(=O)C1=CC=CC(=N1)C",
"C1=CC=C(C=C1)C(=O)NCCCON",
"CC=CC(=O)NCCC1=CC(=NO1)C",
"C1=CC=NC(=C1)CC[NH2+]CCC(=O)[O-]",
"CNCCCOC(=O)C1=CC=NC=C1",
"CC(=CCN1C(=O)C=CN(C1=O)C)C",
"CCC(=O)NCC1=CC(=NO1)C(=C)C",
"C1=... | [
0.18236741423606873,
0.17948110401630402,
0.179129958152771,
0.1767103374004364,
0.17569157481193542,
0.17373865842819214,
0.17328792810440063,
0.17266055941581726,
0.171412393450737,
0.17120975255966187,
0.17111192643642426,
0.1709071397781372,
0.17072391510009766,
0.1706950068473816,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,016 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M+H-H2O]+ | null | null | 177.10224 | 20 | null | null | 8,875 | 8,884 | 0.018226 | C1=CC=C(C=C1)NC(=O)CNCCO | 0.176306 | [
"C1=CC=C(C=C1)NC(=O)CNCCO",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"CCOCNC(=O)C1=CC=CC(=N1)C",
"C1=CC=C(C=C1)C(=O)NCCCON",
"C1=CC=NC(=C1)CC[NH2+]CCC(=O)[O-]",
"CC=CC(=O)NCCC1=CC(=NO1)C",
"C1=CC=NC(=C1)C[NH2+]CCCC(=O)[O-]",
"CCC(=O)NCC1=CC(=NO1)C(=C)C",
"CC(=CCN1C(=O)C=CN(C1=O)C)... | [
0.17630577087402344,
0.1755005121231079,
0.17385907471179962,
0.17117656767368317,
0.1700562983751297,
0.1694573014974594,
0.16939789056777954,
0.16705051064491272,
0.16698697209358215,
0.16676056385040283,
0.16663958132266998,
0.1659993827342987,
0.16593097150325775,
0.1658283919095993,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,017 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M+H-H2O]+ | null | null | 177.10224 | 60 | null | null | 8,875 | 8,884 | 0.052722 | CC(=CN(C)C)C=C(C#N)C(=O)OC | 0.169159 | [
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"C1=CC=C(C=C1)C(=O)NCCCON",
"CCNC(=O)C(=CC1=CC1)C(=N)OC",
"C1=CC=C(C=C1)NC(=O)CNCCO",
"CNCNC1=CC=CC(=C1)C(=O)OC",
"CC(=CCN1C(=O)C=CN(C1=O)C)C",
"CCOC(=O)C1=CC(=NN1CC=C)C",
"C1=CC=NC(=C1)CC[NH2+]CCC(=O)[O-]",
... | [
0.16915923357009888,
0.16856136918067932,
0.16761834919452667,
0.16465447843074799,
0.16441155970096588,
0.16356836259365082,
0.16344304382801056,
0.16325363516807556,
0.16305121779441833,
0.16302716732025146,
0.16271117329597473,
0.16216345131397247,
0.16163337230682373,
0.161355763673782... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,018 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M+H-H2O]+ | null | null | 177.10224 | 30 | null | null | 8,869 | 8,884 | -0.000714 | CC=C(C)NNC(=O)C1=C(OC=C1)C | 0.167936 | [
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"C1=CC=C(C=C1)NC(=O)CNCCO",
"CCOCNC(=O)C1=CC=CC(=N1)C",
"C1=CC=C(C=C1)NNC(=O)CCCO",
"CC=CC(=O)NCCC1=CC(=NO1)C",
"C1=CC=NC(=C1)CC[NH2+]CCC(=O)[O-]",
"C1=CC=NC(=C1)C[NH2+]CCCC(=O)[O-]",
"CCCC(=O)ON(C)C1=CC=NC=C1",
"CCON(C)C(=O)C1=CC=CC(=N1)C",
"C1=CC=C(C=C1)C(=O)NOCCCN"... | [
0.1679363250732422,
0.16530203819274902,
0.16229885816574097,
0.16224509477615356,
0.1618388295173645,
0.16139471530914307,
0.16052642464637756,
0.15909013152122498,
0.1588008999824524,
0.15869204699993134,
0.1583424210548401,
0.15796011686325073,
0.15752026438713074,
0.15743708610534668,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,019 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M+H-H2O]+ | null | null | 177.10224 | 20 | null | null | 8,857 | 8,884 | 0.035473 | C1=CC=C(C=C1)C(=O)NOCCCN | 0.17646 | [
"C1=CC=C(C=C1)C(=O)NOCCCN",
"C1=CC=C(C=C1)NC(=O)CNCCO",
"C1=CC=C(C=C1)C(=O)NCCCON",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"C1=CC=C(C=C1)CC(=O)ONCCN",
"C1=CC=C(C=C1)CC(=O)NOCCN",
"CC=CC(=O)NCCC1=CC(=NO1)C",
"C1=CC=C(C=C1)CC(=O)NCCON",
"CCC(=O)NCC1=CC(=NO1)C(=C)C",
"C1=CC=NC(=C1)CC[NH2+]CCC(=O)[O-]",
"CCO... | [
0.17645961046218872,
0.17502446472644806,
0.17436730861663818,
0.17302820086479187,
0.16808921098709106,
0.16786959767341614,
0.1677207201719284,
0.16771389544010162,
0.16710007190704346,
0.16652461886405945,
0.1665012240409851,
0.1659160852432251,
0.1650654375553131,
0.1645737588405609,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,020 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 7,257 | 8,884 | -0.007044 | C1CN(CCN1CC2=CO2)CC3=CO3 | 0.12099 | [
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1CC23C1C4(CNC5C(O5)O4)CN2C3",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CNC1C2=CC(=NO2)C3CCOC3",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"C1OC2=C(O1)C=C(C=C2)CC(CN)N",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CONC1=CC2=CC(=CC2C1)NOC... | [
0.12098973244428635,
0.12092969566583633,
0.11072282493114471,
0.10992482304573059,
0.10984484106302261,
0.10554096102714539,
0.10391779243946075,
0.10364249348640442,
0.1013011485338211,
0.09856481850147247,
0.09763562679290771,
0.09753856062889099,
0.09746207296848297,
0.0965186432003974... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,021 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 5,256 | 8,884 | 0.002715 | C1CC12CC2(CCOC3=CC=NN3)O | 0.127427 | [
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1CC23C1C4(CNC5C(O5)O4)CN2C3",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CNC1C2=CC(=NO2)C3CCOC3",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"C1OC2=C(O1)C=C(C=C2)CC(CN)N",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CONC1=CC2=CC(=CC2C1)NOC... | [
0.12742719054222107,
0.12573522329330444,
0.11597597599029541,
0.11532992124557495,
0.11299076676368713,
0.11188305914402008,
0.10768038034439087,
0.10561345517635345,
0.10500798374414444,
0.10435551404953003,
0.10257458686828613,
0.10236740112304688,
0.10205717384815216,
0.101838208734989... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,022 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 8,803 | 8,884 | -0.020342 | C1CN(CCN1CC2=CO2)CC3=CO3 | 0.149434 | [
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CC23C1C4(CNC5C(O5)O4)CN2C3",
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1C(O1)CN2C=CC=CN2CC3CO3",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CNC1C2=CC(=NO2)C3CCOC3",
"C1OC2=C(O1)C=C(C=C2)CC(CN)N",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"C1COCCC1C2=C3CNCC3=NO2",
"COCC1C... | [
0.14943371713161469,
0.13823136687278748,
0.12791574001312256,
0.12785249948501587,
0.12639281153678894,
0.12123113870620728,
0.11867444217205048,
0.11760266870260239,
0.11754459142684937,
0.11564972996711731,
0.11535531282424927,
0.11420682817697525,
0.1138521134853363,
0.113407202064991,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,023 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 6,344 | 8,884 | 0.033744 | C1CN2CCC1C(C2)OC3=NOC=C3 | 0.10551 | [
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"CC1(C... | [
0.10551044344902039,
0.10500865429639816,
0.10384257882833481,
0.09831741452217102,
0.09789376705884933,
0.0969754159450531,
0.09675032645463943,
0.09665627777576447,
0.09663640707731247,
0.09633529186248779,
0.09484788030385971,
0.09462229162454605,
0.0943886935710907,
0.0943690687417984,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,024 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 2,461 | 8,884 | 0.012031 | C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+] | 0.076033 | [
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCONC1=CCCC2=NOC(=C21)C",
"CC1(C2CCC1(C3=[N+](ON=C23)[O-])C)C",
"C1CC12CC2(CCOC3=CC=NN3)O",
"CCON=C1CCCC2=NOC(=C21)C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CNC(C2=CC=CC=C21)C(=O)[O-].[NH4+]",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"C1CNC1C2=CC(... | [
0.07603347301483154,
0.07147335261106491,
0.0698104277253151,
0.06868135929107666,
0.06862295418977737,
0.06797342002391815,
0.06515815854072571,
0.06416463851928711,
0.06383518874645233,
0.06335659325122833,
0.0621204599738121,
0.06175556033849716,
0.061363063752651215,
0.0613013431429863... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,025 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 8,666 | 8,884 | -0.034928 | C1CN(CCN1CC2=CO2)CC3=CO3 | 0.133779 | [
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CC23C1C4(CNC5C(O5)O4)CN2C3",
"C1CC12CC2(CCOC3=CC=NN3)O",
"C1C(O1)CN2C=CC=CN2CC3CO3",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1CNC1C2=CC(=NO2)C3CCOC3",
"C1COCCC1C2=C3CNCC3=NO2",
"CN1C2CCC1C3=C(C2)ON=C3CO",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"C1CC(NC1)C2=C3COCCC3=NO2",
"C1CN2CCC1... | [
0.13377922773361206,
0.12494932115077972,
0.11402270197868347,
0.1119835376739502,
0.10983134806156158,
0.1016848236322403,
0.09915507584810257,
0.09834818542003632,
0.09823325276374817,
0.09741875529289246,
0.09639131277799606,
0.09615890681743622,
0.09610192477703094,
0.09527524560689926... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,026 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 1,270 | 8,884 | 0.016427 | C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+] | 0.062552 | [
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCON=C1CCCC2=NOC(=C21)C",
"CCONC1=CCCC2=NOC(=C21)C",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CC1(C2CCC1(C3=[N+](ON=C23)[O-])C)C",
"C1CNC(C2=CC=CC=C21)C(=O)[O-].[NH4+]",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CC=C(C=C)NC(=O)N(C)C(=O)C=C",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CN2CCC... | [
0.06255162507295609,
0.06089575216174126,
0.06052364408969879,
0.05853986367583275,
0.057097505778074265,
0.054094091057777405,
0.0539354532957077,
0.05313090980052948,
0.052713729441165924,
0.05226781591773033,
0.05170680209994316,
0.05138614773750305,
0.051296480000019073,
0.050411172211... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,027 | test | O=C(O)Cc1nn(C2CCCC2)cc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 1,545 | 8,884 | 0.09248 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.140269 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC1=... | [
0.1402687430381775,
0.1364780068397522,
0.13489972054958344,
0.13217511773109436,
0.1317434310913086,
0.13072587549686432,
0.13033688068389893,
0.12930096685886383,
0.1288236677646637,
0.1265702247619629,
0.1262216717004776,
0.1256503164768219,
0.12524738907814026,
0.12509439885616302,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,028 | test | O=C(O)Cc1nn(C2CCCC2)cc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 1,234 | 8,884 | 0.093657 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.139744 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC1=... | [
0.1397436559200287,
0.1348969042301178,
0.13321946561336517,
0.1316249668598175,
0.13061106204986572,
0.12980899214744568,
0.12846319377422333,
0.12805034220218658,
0.12619858980178833,
0.1248788982629776,
0.12484388053417206,
0.1244567260146141,
0.12411920726299286,
0.12373094260692596,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,029 | test | O=C(O)Cc1nn(C2CCCC2)cc1 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 1,196 | 8,884 | 0.103115 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.150535 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
... | [
0.15053482353687286,
0.14412489533424377,
0.142676442861557,
0.14239183068275452,
0.14026035368442535,
0.1373451203107834,
0.1366479992866516,
0.13606777787208557,
0.13485117256641388,
0.13447538018226624,
0.13445165753364563,
0.13345524668693542,
0.1327192187309265,
0.13264375925064087,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,030 | test | O=C(O)Cc1nn(C2CCCC2)cc1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 1,443 | 8,884 | 0.134858 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.18004 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"C1CCC(C1)OC(=O)N2CC(C2)C#N",
"CC1=C(C(=NO1)C=O)N2CCCCC2... | [
0.1800403892993927,
0.17724105715751648,
0.17669644951820374,
0.1750769466161728,
0.1746664047241211,
0.17321358621120453,
0.1731751263141632,
0.17278359830379486,
0.17182916402816772,
0.17111273109912872,
0.1708129197359085,
0.17063027620315552,
0.1698542982339859,
0.169458270072937,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,031 | test | O=C(O)Cc1nn(C2CCCC2)cc1 | [M+H]+ | null | null | 195.1128 | 15 | null | null | 851 | 8,884 | 0.052893 | CCOC(=O)C1=C2CCCC2=NN1C | 0.090145 | [
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"COC(=O)C1=NN(C=C1)C2CCCC2",
"CCONC... | [
0.0901448205113411,
0.08971075713634491,
0.08829926699399948,
0.08648434281349182,
0.08606648445129395,
0.08366603404283524,
0.08350695669651031,
0.082706019282341,
0.08225565403699875,
0.08190883696079254,
0.08165407925844193,
0.08097118139266968,
0.08095978200435638,
0.08078933507204056,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,032 | test | O=C(O)Cc1nn(C2CCCC2)cc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 1,294 | 8,884 | 0.062338 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.10688 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"COC... | [
0.10687963664531708,
0.10373780131340027,
0.10310504585504532,
0.09962543845176697,
0.09897320717573166,
0.0985824316740036,
0.0983584001660347,
0.09736025333404541,
0.09733718633651733,
0.0953863188624382,
0.09493438154459,
0.09427525848150253,
0.09419887512922287,
0.09415096044540405,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,033 | test | O=C(O)Cc1nn(C2CCCC2)cc1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 1,443 | 8,884 | 0.135095 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.180225 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"C1CCC(C1)OC(=O)N2CC(C2)C#N",
"CC1=C(C(=NO1)C=O)N2CCCCC2... | [
0.18022526800632477,
0.1774616688489914,
0.17689356207847595,
0.1753174066543579,
0.17485666275024414,
0.17341521382331848,
0.17337846755981445,
0.17296768724918365,
0.17193010449409485,
0.1713767647743225,
0.17100347578525543,
0.17084644734859467,
0.1700478494167328,
0.16961847245693207,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,034 | test | O=C(O)Cc1nn(C2CCCC2)cc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 1,293 | 8,884 | 0.062313 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.106838 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"COC... | [
0.10683822631835938,
0.10370930284261703,
0.10306940972805023,
0.09957759827375412,
0.09893995523452759,
0.09854073077440262,
0.09832458198070526,
0.09732294827699661,
0.09729020297527313,
0.09535352885723114,
0.09490164369344711,
0.09422896802425385,
0.09415926039218903,
0.094118736684322... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,035 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+H-H2O]+ | null | null | 177.10224 | 15 | null | null | 8,415 | 8,884 | 0.058324 | C1=CC=C(C=C1)NC(=O)CNCCO | 0.194682 | [
"C1=CC=C(C=C1)NC(=O)CNCCO",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"CCOCNC(=O)C1=CC=CC(=N1)C",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"C1=CC=C(C=C1)C(=O)NCCCON",
"CNCCCOC(=O)C1=CC=NC=C1",
"CC=CC(=O)NCCC1=CC(=NO1)C",
"C1=CC=C(C=C1)CC(=O)ONCCN",
"C1=CC=NC(=C1)CC[NH2+]CCC(=O)[O-]",
"C1=CC=C(C=C1)CC(=O)NOCCN",
"C1=CC=C... | [
0.1946817934513092,
0.18890339136123657,
0.18717065453529358,
0.18550774455070496,
0.1849208027124405,
0.1846872866153717,
0.1808684766292572,
0.17980697751045227,
0.17967480421066284,
0.17962270975112915,
0.17946630716323853,
0.17905619740486145,
0.17888449132442474,
0.17881353199481964,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,036 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+H-H2O]+ | null | null | 177.10224 | 15 | null | null | 8,523 | 8,884 | 0.077964 | C1=CC=C(C=C1)NC(=O)CNCCO | 0.207358 | [
"C1=CC=C(C=C1)NC(=O)CNCCO",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"C1=CC=C(C=C1)C(=O)NCCCON",
"CCOCNC(=O)C1=CC=CC(=N1)C",
"C1=CC=C(C=C1)CC(=O)ONCCN",
"CNCCCOC(=O)C1=CC=NC=C1",
"C1=CC=C(C=C1)CC(=O)NOCCN",
"C1=CC=C(C=C1)CC(=O)NCCON",
"C1=CC=C(C=C1)COC(=O)CNCN",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"CCCCON(C=O)C1=C... | [
0.2073584794998169,
0.20565897226333618,
0.2028973251581192,
0.19691850244998932,
0.19651825726032257,
0.19633378088474274,
0.1963246464729309,
0.19619159400463104,
0.193000927567482,
0.19173896312713623,
0.19152049720287323,
0.19128715991973877,
0.1912650167942047,
0.19096851348876953,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,037 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+H-H2O]+ | null | null | 177.10224 | 20 | null | null | 8,341 | 8,884 | 0.082019 | C1=CC=C(C=C1)NC(=O)CNCCO | 0.19577 | [
"C1=CC=C(C=C1)NC(=O)CNCCO",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"C1=CC=C(C=C1)C(=O)NCCCON",
"C1=CC=C(C=C1)CC(=O)ONCCN",
"CCOCNC(=O)C1=CC=CC(=N1)C",
"C1=CC=C(C=C1)CC(=O)NOCCN",
"C1=CC=C(C=C1)CC(=O)NCCON",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"CNCCCOC(=O)C1=CC=NC=C1",
"C1=CC=C(C=C1)COC(=O)CNCN",
"CC=CC(=O)NCCC1=... | [
0.19577035307884216,
0.19525429606437683,
0.19284439086914062,
0.18673965334892273,
0.1867169439792633,
0.18652065098285675,
0.18638233840465546,
0.1860295832157135,
0.18503478169441223,
0.183287113904953,
0.1826421469449997,
0.18236537277698517,
0.18232198059558868,
0.18209022283554077,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,038 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+H-H2O]+ | null | null | 177.10224 | 60 | null | null | 8,518 | 8,884 | 0.0837 | C1=CC=C(C=C1)NC(=O)CNCCO | 0.213226 | [
"C1=CC=C(C=C1)NC(=O)CNCCO",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"C1=CC=C(C=C1)C(=O)NCCCON",
"CNCCCOC(=O)C1=CC=NC=C1",
"C1=CC=C(C=C1)CC(=O)ONCCN",
"CNCOC1=CC=CC(=C1)C(=O)NC",
"C1=CC=C(C=C1)CC(=O)NOCCN",
"C1=CC=C(C=C1)CC(=O)NCCON",
"CCOCNC(=O)C1=CC=CC(=N1)C",
"CNCOC1=CC=C(C=C1)C(=O)NC",
"COC(=O)CNCCC1=CC=... | [
0.21322642266750336,
0.21211698651313782,
0.20963723957538605,
0.20478716492652893,
0.20301860570907593,
0.20263496041297913,
0.20262202620506287,
0.20244142413139343,
0.20220836997032166,
0.2010437399148941,
0.20091456174850464,
0.20018158853054047,
0.19920367002487183,
0.1989750564098358... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,039 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+H-H2O]+ | null | null | 177.10224 | 15 | null | null | 8,295 | 8,884 | 0.082052 | C1=CC=C(C=C1)C(=O)NOCCCN | 0.188014 | [
"C1=CC=C(C=C1)C(=O)NOCCCN",
"C1=CC=C(C=C1)C(=O)NCCCON",
"C1=CC=C(C=C1)NC(=O)CNCCO",
"C1=CC=C(C=C1)CC(=O)ONCCN",
"C1=CC=C(C=C1)CC(=O)NOCCN",
"C1=CC=C(C=C1)CC(=O)NCCON",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"C1=CC(=CC=C1C(=O)CNCCO)N",
"CCOCNC(=O)C1=CC=CC(=N1)C",
"C1=CC=C(C=C1)COC(=O)CNCN",
"CCC(=O)NCC1=C... | [
0.188013955950737,
0.1862744688987732,
0.18603768944740295,
0.17923247814178467,
0.17918044328689575,
0.17910552024841309,
0.17763987183570862,
0.17557309567928314,
0.1752391755580902,
0.17441925406455994,
0.17401859164237976,
0.17387869954109192,
0.17294315993785858,
0.17266476154327393,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,040 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 5,215 | 8,884 | 0.060913 | C1CC(C(C1)N2CCCOC2=O)C#N | 0.123927 | [
"C1CC(C(C1)N2CCCOC2=O)C#N",
"C1CCC(C1)OC(=O)N2CC(C2)C#N",
"C1COCCC1NC(=O)C2(CC2)C#N",
"C1CC(OC1)CNC(=O)C2(CC2)C#N",
"C1CC(N(C1)C(=O)C2CCCO2)C#N",
"C1CN(CCOC1)C(=O)C2(CC2)C#N",
"C1CC(OC1)C(=O)NC(C#N)C2CC2",
"C1CN(CCC1O)C(=O)C2(CC2)C#N",
"C1CCC(CC1)OC(=O)N2CC2C#N",
"CC1CC1OC2CN(C2)C(=O)CC#N",
"C1C... | [
0.12392665445804596,
0.12278434634208679,
0.12092002481222153,
0.12036050856113434,
0.12029698491096497,
0.11975017189979553,
0.11939126253128052,
0.1182427927851677,
0.11810886859893799,
0.11805164813995361,
0.11714179813861847,
0.11706799268722534,
0.11686122417449951,
0.1166490763425827... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,041 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 5,519 | 8,884 | 0.061602 | C1CCC(C1)OC(=O)N2CC(C2)C#N | 0.124141 | [
"C1CCC(C1)OC(=O)N2CC(C2)C#N",
"C1CC(C(C1)N2CCCOC2=O)C#N",
"C1COCCC1NC(=O)C2(CC2)C#N",
"C1CN(CCOC1)C(=O)C2(CC2)C#N",
"C1CC(OC1)CNC(=O)C2(CC2)C#N",
"C1CC(N(C1)C(=O)C2CCCO2)C#N",
"C1CC(OC1)C(=O)NC(C#N)C2CC2",
"C1CN(CCC1O)C(=O)C2(CC2)C#N",
"CC1CC1OC2CN(C2)C(=O)CC#N",
"C1CCC(CC1)OC(=O)N2CC2C#N",
"C1C... | [
0.12414127588272095,
0.1234598457813263,
0.12242108583450317,
0.12071126699447632,
0.1206376850605011,
0.12028760462999344,
0.11932188272476196,
0.11931741237640381,
0.11840056627988815,
0.11802259087562561,
0.1178688332438469,
0.11765621602535248,
0.1175445169210434,
0.11717671155929565,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,042 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 6,928 | 8,884 | 0.083339 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.150914 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=CC(=NO1)CN2CCCC(=O)C2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
... | [
0.15091446042060852,
0.1497175246477127,
0.1474246084690094,
0.1473587155342102,
0.1463746577501297,
0.144204244017601,
0.14409880340099335,
0.14366760849952698,
0.14329856634140015,
0.14284104108810425,
0.14250153303146362,
0.1422995924949646,
0.14127881824970245,
0.14124105870723724,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,043 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 5,165 | 8,884 | 0.018072 | CC1(CC2CN(CC2C1)C(=O)O)C#N | 0.098335 | [
"CC1(CC2CN(CC2C1)C(=O)O)C#N",
"C1CC2C(C1)OCCN2C(=O)CC#N",
"C1COCCC1NC(=O)C2(CC2)C#N",
"CC1CC1OC2CN(C2)C(=O)CC#N",
"C#CC1C2C1CN(C2)CCNC(=O)O",
"C1CC(OC1)CNC(=O)C2(CC2)C#N",
"CC1COCCN1C(=O)C2(CC2)C#N",
"C1CC(C1)(C#N)C(=O)N2CCOCC2",
"C1COCC1CNC(=O)C2(CC2)C#N",
"C1CCC(C1)OC(=O)N2CC(C2)C#N",
"C1CN(CC... | [
0.09833495318889618,
0.0954100638628006,
0.09441050887107849,
0.0939321368932724,
0.09392999112606049,
0.0937412828207016,
0.0930585041642189,
0.09263205528259277,
0.09191983193159103,
0.09190057218074799,
0.09133728593587875,
0.09091480076313019,
0.08935387432575226,
0.08926020562648773,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,044 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 6,562 | 8,884 | 0.06011 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.126372 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"COCN1C=NC2C1=CC(=CC2)OC",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CCN(... | [
0.12637247145175934,
0.12329160422086716,
0.1222287118434906,
0.12009480595588684,
0.1189553514122963,
0.11735638976097107,
0.11693580448627472,
0.11565639823675156,
0.11477191746234894,
0.11431068181991577,
0.11300016939640045,
0.11223416775465012,
0.11198566108942032,
0.11176912486553192... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,045 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+H]+ | null | null | 195.1128 | 45 | null | null | 5,817 | 8,884 | 0.059193 | C1CCC(C1)OC(=O)N2CC(C2)C#N | 0.138206 | [
"C1CCC(C1)OC(=O)N2CC(C2)C#N",
"C1COCCC1NC(=O)C2(CC2)C#N",
"C1CC(OC1)CNC(=O)C2(CC2)C#N",
"C1CN(CCOC1)C(=O)C2(CC2)C#N",
"C1=CC(=CN=C1)CNCCCC(=O)O",
"C1=CC=NC(=C1)CNCCCC(=O)O",
"C1CN(CCC1O)C(=O)C2(CC2)C#N",
"C1COCC1CNC(=O)C2(CC2)C#N",
"C1CC2C(C1)OCCN2C(=O)CC#N",
"C#CC1C2C1CN(C2)CCNC(=O)O",
"CC1CC1O... | [
0.13820567727088928,
0.13747337460517883,
0.13605448603630066,
0.13597308099269867,
0.13587261736392975,
0.13498236238956451,
0.13444961607456207,
0.1341879963874817,
0.13328731060028076,
0.13323837518692017,
0.13288597762584686,
0.1320246458053589,
0.13147279620170593,
0.13124901056289673... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,046 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 5,142 | 8,884 | 0.017146 | CC1(CC2CN(CC2C1)C(=O)O)C#N | 0.097153 | [
"CC1(CC2CN(CC2C1)C(=O)O)C#N",
"C1CC2C(C1)OCCN2C(=O)CC#N",
"C1COCCC1NC(=O)C2(CC2)C#N",
"C#CC1C2C1CN(C2)CCNC(=O)O",
"CC1CC1OC2CN(C2)C(=O)CC#N",
"C1CC(OC1)CNC(=O)C2(CC2)C#N",
"CC1COCCN1C(=O)C2(CC2)C#N",
"C1CC(C1)(C#N)C(=O)N2CCOCC2",
"C1COCC1CNC(=O)C2(CC2)C#N",
"C1CCC(C1)OC(=O)N2CC(C2)C#N",
"C1CN(CC... | [
0.09715309739112854,
0.09410412609577179,
0.09328870475292206,
0.09280508756637573,
0.09256023913621902,
0.09250231832265854,
0.09175733476877213,
0.09147334098815918,
0.09075389802455902,
0.09072357416152954,
0.09010804444551468,
0.08976837992668152,
0.08818936347961426,
0.088044077157974... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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