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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
502,847 | test | C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O | [M-H]- | null | null | 259.07357 | 30 | null | null | 13 | 141 | 0.087949 | CC(=O)OCCOCCN1C=C(C(=O)NC1=O)F | 0.107811 | [
"CC(=O)OCCOCCN1C=C(C(=O)NC1=O)F",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"COOCC1CC(C(O1)N2C=CC(=O)NC2=O)F",
"COC1(CCOC1)CN2C(=C(C(=O)NC2=O)F)O",
"C1C(C(C(O1)N2C(=O)C=CNC2=O)F)(CCO)O",
"CCC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O",
"C1C(C(C(O1)CCO)N2C=C(C(=O)NC2=O)F)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"... | [
0.10781095176935196,
0.10345663130283356,
0.10027822852134705,
0.0989532470703125,
0.09698867797851562,
0.09580618888139725,
0.09479861706495285,
0.09292718768119812,
0.09039760380983353,
0.09017273038625717,
0.08885455131530762,
0.08848300576210022,
0.08794907480478287,
0.0875953510403633... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,848 | test | C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O | [M+Cl]- | null | null | 295.05025 | 20 | null | null | 16 | 141 | 0.063282 | CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O | 0.079892 | [
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
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"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O... | [
0.07989201694726944,
0.07916468381881714,
0.07748519629240036,
0.07230672985315323,
0.07199665158987045,
0.07121140509843826,
0.07072532176971436,
0.07062747329473495,
0.07053592801094055,
0.07049134373664856,
0.07014612853527069,
0.06711143255233765,
0.06667979806661606,
0.065073385834693... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,849 | test | C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O | [M+Cl]- | null | null | 295.05025 | 20 | null | null | 18 | 141 | 0.051446 | CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O | 0.069097 | [
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"CC1CN(C(=O)NC1=O)C2=C(C(C(O2)CO)O)F",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)... | [
0.0690971240401268,
0.06581437587738037,
0.060425080358982086,
0.058713652193546295,
0.05871231108903885,
0.05825892090797424,
0.05809752270579338,
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0.05556357651948929,
0.05444103106856346,
0.05429069697856903,
0.05421563237905502,
0.05319442972540... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,850 | test | C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O | [M+Cl]- | null | null | 295.05025 | 60 | null | null | 2 | 141 | 0.007944 | CCOC(=O)CC(CN1C=C(C(=O)NC1=O)F)O | 0.008819 | [
"CCOC(=O)CC(CN1C=C(C(=O)NC1=O)F)O",
"C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O",
"CC(=O)OC1=C(OC(C1)NC=C(C(=O)N)F)CO",
"CC(=O)OCOCCCN1C=C(C(=O)NC1=O)F",
"CC(=O)OCCOCCN1C=C(C(=O)NC1=O)F",
"C1=CN=C(C(=C1C(=O)O)F)NC(CO)(CO)CO",
"COCCOC(=O)CCN1C=C(C(=O)NC1=O)F",
"C1=C(C=NC(=C1C(=O)O)NC(CO)(CO)... | [
0.008819296024739742,
0.00794440507888794,
0.007279449142515659,
0.0011111842468380928,
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-0.006125926040112972,
-0.007298855111002922,
-0.007353105116635561,
-0.00806329771876... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,851 | test | C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O | [M+Cl]- | null | null | 295.05025 | 15 | null | null | 13 | 141 | 0.042846 | CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O | 0.059445 | [
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CC1CN(C(=O)NC1=O)C2=C(C(C(O2)CO)O)F",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O... | [
0.05944458767771721,
0.057801660150289536,
0.048410192131996155,
0.047875937074422836,
0.04752166196703911,
0.04725252091884613,
0.04704013094305992,
0.046872690320014954,
0.046030811965465546,
0.04553452879190445,
0.045336879789829254,
0.045083172619342804,
0.04284633696079254,
0.04266464... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,852 | test | C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O | [M+Cl]- | null | null | 295.05025 | 20 | null | null | 16 | 141 | 0.049073 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.068661 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
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"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1C(C(C(O1)CN2C=C(C(=O)NC2=O)F)O)O",
"CC1C(C(OC1N2C=CC(=O)NC2=O)(C... | [
0.06866089999675751,
0.06673504412174225,
0.058474019169807434,
0.05809485539793968,
0.05738123506307602,
0.05733507499098778,
0.056271180510520935,
0.05528081953525543,
0.05471443012356758,
0.05330207198858261,
0.05221199244260788,
0.050440289080142975,
0.0502539724111557,
0.0502048283815... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,853 | test | C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O | [M+FA]- | null | null | 305.07905 | 20 | null | null | 16 | 141 | 0.071606 | CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O | 0.08857 | [
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"C1=CN(C(=O)NC1=O)C2C(C(C(O... | [
0.08857037872076035,
0.08742234855890274,
0.08650574088096619,
0.08100644499063492,
0.0807829275727272,
0.08042141795158386,
0.07999932765960693,
0.079961396753788,
0.07941782474517822,
0.07939094305038452,
0.07864484190940857,
0.07672075182199478,
0.07567332684993744,
0.07404093444347382,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,854 | test | C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O | [M+FA]- | null | null | 305.07905 | 20 | null | null | 19 | 141 | 0.062416 | CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O | 0.081118 | [
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)CF",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO... | [
0.08111800998449326,
0.07688210904598236,
0.07523824274539948,
0.07193242758512497,
0.07093226164579391,
0.07050319761037827,
0.07024744898080826,
0.07005959749221802,
0.06971502304077148,
0.06965712457895279,
0.06947670131921768,
0.06712552905082703,
0.0669722855091095,
0.0653263106942176... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,855 | test | C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O | [M+FA]- | null | null | 305.07905 | 60 | null | null | 16 | 141 | 0.068094 | CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O | 0.088427 | [
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)CF)O",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)CF",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=... | [
0.08842705190181732,
0.08262543380260468,
0.08129211515188217,
0.07853490114212036,
0.07803022861480713,
0.07720492780208588,
0.07690083980560303,
0.07630080729722977,
0.07566998898983002,
0.07522434741258621,
0.07521232962608337,
0.07174016535282135,
0.07173018157482147,
0.070478335022926... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,856 | test | C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O | [M+FA]- | null | null | 305.07905 | 15 | null | null | 16 | 141 | 0.051059 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.070084 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1C(C(C(O1)CN2C=C(C(=O)NC2=O)F)O)O",
"C1C(C(OC1N2C=C(C3C(O3)NC2=O)... | [
0.07008381932973862,
0.06826415657997131,
0.05979886278510094,
0.05945479869842529,
0.0591435432434082,
0.05853182449936867,
0.05783463269472122,
0.05716713145375252,
0.05706660449504852,
0.056133441627025604,
0.0535409189760685,
0.05332595854997635,
0.052237097173929214,
0.051844451576471... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,857 | test | C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O | [M+FA]- | null | null | 305.07905 | 20 | null | null | 17 | 141 | 0.05631 | CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O | 0.074663 | [
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1C(C(C(O1)CN2C=C(C(=O)NC2=O)F)O)O",
"CC1CN(C(=O)NC1=O)C2=C(C(C(O2... | [
0.07466250658035278,
0.07364221662282944,
0.06549394130706787,
0.06464368104934692,
0.06430572271347046,
0.06361792236566544,
0.06234753504395485,
0.06212605535984039,
0.06178726255893707,
0.061198245733976364,
0.06032399833202362,
0.05988680198788643,
0.05902611464262009,
0.05896127223968... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,858 | test | C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 20 | null | null | 102 | 141 | 0.064301 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.130097 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"C1C(C(C(O1)N2C(=O)C=CNC2=O)F)(CCO)O",
"CC1C(C(C(O1)CN2C=C(C(=O)NC2=O)F)O)O",
"C1C(C(C(O1)CCO)N2C=C(C(=O)NC2=O)F)O",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2... | [
0.13009734451770782,
0.12273667007684708,
0.11922372132539749,
0.11786632984876633,
0.11687096953392029,
0.11657140403985977,
0.11529909819364548,
0.11523005366325378,
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0.11412391811609268,
0.11160111427307129,
0.109669528901577,
0.10921674966812134,
0.10898244380950928... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,859 | test | C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 20 | null | null | 102 | 141 | 0.043519 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.099701 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CC1C(C(C(O1)CN2C=C(C(=O)NC... | [
0.09970079362392426,
0.09549257159233093,
0.0932658240199089,
0.09225654602050781,
0.09121997654438019,
0.09100043773651123,
0.09014712274074554,
0.08849339932203293,
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0.08609935641288757,
0.08480795472860336,
0.08453617990016937,
0.0845301225781440... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,860 | test | C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 60 | null | null | 101 | 141 | 0.063713 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.11699 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"C1C(C(C(O1)N2C(=O)C=CNC2=O)F)(CCO)O",
"CCC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CC1C(C(C(O1)CN2C=C(C(=O)NC... | [
0.1169903501868248,
0.10937894135713577,
0.10645216703414917,
0.1040731817483902,
0.10375571250915527,
0.10373631119728088,
0.10362087190151215,
0.10340625792741776,
0.10307350754737854,
0.10292588919401169,
0.10076400637626648,
0.10002666711807251,
0.09682133048772812,
0.09610465168952942... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,861 | test | C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 15 | null | null | 102 | 141 | 0.029211 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.086539 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"CC1C(C(C(O1)CN2C=C(C(=O)NC2=... | [
0.0865391194820404,
0.08485601097345352,
0.07981753349304199,
0.07790930569171906,
0.07777717709541321,
0.07741889357566833,
0.07646563649177551,
0.0756329596042633,
0.0755157321691513,
0.07513931393623352,
0.07413560152053833,
0.0725715234875679,
0.07198626548051834,
0.07173788547515869,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,862 | test | C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 20 | null | null | 103 | 141 | 0.049378 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.112602 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"C1C(C(C(O1)N2C(=O)C=CNC2=O)F)(CCO)O",
"CC1C(C(C(O1)CN2C=C(C(=O)NC2=O)F)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CN1C(=O)C=CN(C1=O)C2C(C(C(... | [
0.11260157823562622,
0.10489945113658905,
0.1015201210975647,
0.10095108300447464,
0.10026039183139801,
0.09978172183036804,
0.09877388179302216,
0.09798487275838852,
0.09756949543952942,
0.09536578506231308,
0.09431980550289154,
0.093478724360466,
0.09323610365390778,
0.09146767109632492,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,863 | test | CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1 | [M+H]+ | null | null | 272.06995 | 20 | null | null | 4 | 1,675 | 0.078948 | CC(C)C1C2=CN=C(N=C2NC(=O)O1)S(=O)(=O)C | 0.092028 | [
"CC(C)C1C2=CN=C(N=C2NC(=O)O1)S(=O)(=O)C",
"CN1C(=O)CCOC2=C1C=C(C=C2)S(=O)(=O)NN",
"CN(C)C=O.C1=CC2=C(N=C1)N(C=C2)S(=O)(=O)O",
"CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1",
"CNC(=O)C1=CN=C(C=C1OC2CC2)S(=O)(=O)N",
"CCN1C(=O)C2=C(C=C(N2C)C)N=C1S(=O)(=O)O",
"C1COC(O1)C2=CC(=CS2)C(C(CN=[N+]=[N-])O)O",
"C1C(CN(C1=O)... | [
0.09202789515256882,
0.08451080322265625,
0.08445845544338226,
0.07894803583621979,
0.07817882299423218,
0.07808978110551834,
0.07709260284900665,
0.0760846957564354,
0.0760113075375557,
0.07600334286689758,
0.07449249923229218,
0.0734948068857193,
0.07260315120220184,
0.07213094085454941,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,864 | test | CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1 | [M+H]+ | null | null | 272.06995 | 20 | null | null | 4 | 1,675 | 0.078763 | CC(C)C1C2=CN=C(N=C2NC(=O)O1)S(=O)(=O)C | 0.091401 | [
"CC(C)C1C2=CN=C(N=C2NC(=O)O1)S(=O)(=O)C",
"CN1C(=O)CCOC2=C1C=C(C=C2)S(=O)(=O)NN",
"CN(C)C=O.C1=CC2=C(N=C1)N(C=C2)S(=O)(=O)O",
"CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1",
"CNC(=O)C1=CN=C(C=C1OC2CC2)S(=O)(=O)N",
"CCN1C(=O)C2=C(C=C(N2C)C)N=C1S(=O)(=O)O",
"C1COC(O1)C2=CC(=CS2)C(C(CN=[N+]=[N-])O)O",
"C1C(CN(C1=O)... | [
0.09140057116746902,
0.0841255784034729,
0.08371582627296448,
0.07876300066709518,
0.07762248814105988,
0.0775245949625969,
0.07649567723274231,
0.0758804902434349,
0.07564717531204224,
0.07564233243465424,
0.07419127225875854,
0.07316819578409195,
0.07211776077747345,
0.07144276797771454,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,865 | test | CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1 | [M+H]+ | null | null | 272.06995 | 60 | null | null | 2 | 1,675 | 0.063708 | CC(C)C1C2=CN=C(N=C2NC(=O)O1)S(=O)(=O)C | 0.070891 | [
"CC(C)C1C2=CN=C(N=C2NC(=O)O1)S(=O)(=O)C",
"CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1",
"CN1C(=O)CCOC2=C1C=C(C=C2)S(=O)(=O)NN",
"CN(C)C=O.C1=CC2=C(N=C1)N(C=C2)S(=O)(=O)O",
"C1COC(O1)C2=CC(=CS2)C(C(CN=[N+]=[N-])O)O",
"CCN1C(=O)C2=C(C=C(N2C)C)N=C1S(=O)(=O)O",
"C1C(CN(C1=O)C2=CC(=O)C=CN2)CS(=O)(=O)N",
"C1COCCN1N=... | [
0.07089126110076904,
0.06370829045772552,
0.0636293888092041,
0.06338533759117126,
0.05990641191601753,
0.058835312724113464,
0.05839020386338234,
0.05686873570084572,
0.056860700249671936,
0.05625905096530914,
0.05504927039146423,
0.054931264370679855,
0.05452705919742584,
0.0541710667312... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,866 | test | CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1 | [M+H]+ | null | null | 272.06995 | 30 | null | null | 4 | 1,675 | 0.066678 | CC(C)C1C2=CN=C(N=C2NC(=O)O1)S(=O)(=O)C | 0.075975 | [
"CC(C)C1C2=CN=C(N=C2NC(=O)O1)S(=O)(=O)C",
"CN(C)C=O.C1=CC2=C(N=C1)N(C=C2)S(=O)(=O)O",
"CN1C(=O)CCOC2=C1C=C(C=C2)S(=O)(=O)NN",
"CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1",
"C1COC(O1)C2=CC(=CS2)C(C(CN=[N+]=[N-])O)O",
"CCN1C(=O)C2=C(C=C(N2C)C)N=C1S(=O)(=O)O",
"CNC(=O)C1=CN=C(C=C1OC2CC2)S(=O)(=O)N",
"C1C(CN(C1=O)... | [
0.07597547024488449,
0.06814192235469818,
0.06725899130105972,
0.06667815148830414,
0.06353350728750229,
0.0623864121735096,
0.06123204529285431,
0.060900360345840454,
0.06014275923371315,
0.058867134153842926,
0.05875879153609276,
0.058214221149683,
0.057437483221292496,
0.056614167988300... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,867 | test | CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1 | [M+H]+ | null | null | 272.06995 | 20 | null | null | 4 | 1,675 | 0.074904 | CC(C)C1C2=CN=C(N=C2NC(=O)O1)S(=O)(=O)C | 0.086135 | [
"CC(C)C1C2=CN=C(N=C2NC(=O)O1)S(=O)(=O)C",
"CN1C(=O)CCOC2=C1C=C(C=C2)S(=O)(=O)NN",
"CN(C)C=O.C1=CC2=C(N=C1)N(C=C2)S(=O)(=O)O",
"CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1",
"CCN1C(=O)C2=C(C=C(N2C)C)N=C1S(=O)(=O)O",
"CNC(=O)C1=CN=C(C=C1OC2CC2)S(=O)(=O)N",
"C1COC(O1)C2=CC(=CS2)C(C(CN=[N+]=[N-])O)O",
"C1C(CN(C1=O)... | [
0.08613529801368713,
0.07823791354894638,
0.07808828353881836,
0.07490428537130356,
0.07213637977838516,
0.07196362316608429,
0.07161971926689148,
0.0713578537106514,
0.0706995278596878,
0.07006684690713882,
0.06831611692905426,
0.06827456504106522,
0.0671197772026062,
0.06609530001878738,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,868 | test | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | [M-H]- | null | null | 339.04026 | 20 | null | null | 2 | 4 | 0.115813 | CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F | 0.116344 | [
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F",
"CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)N(CCO)CC(F)F",
"CS(=O)(=O)NC1=NN=C(S1)NC(=O)C2CCCC(C2)(F)F"
] | [
0.11634404957294464,
0.1158127561211586,
0.11170247197151184,
0.08259601891040802
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,869 | test | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | [M-H]- | null | null | 339.04026 | 20 | null | null | 1 | 4 | 0.1147 | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | 0.1147 | [
"CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)N(CCO)CC(F)F",
"CS(=O)(=O)NC1=NN=C(S1)NC(=O)C2CCCC(C2)(F)F"
] | [
0.11470021307468414,
0.1122022196650505,
0.10774945467710495,
0.0822160392999649
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,870 | test | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | [M-H]- | null | null | 339.04026 | 60 | null | null | 3 | 4 | 0.112207 | CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F | 0.123696 | [
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)N(CCO)CC(F)F",
"CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1",
"CS(=O)(=O)NC1=NN=C(S1)NC(=O)C2CCCC(C2)(F)F"
] | [
0.12369633466005325,
0.1177673488855362,
0.11220729351043701,
0.09252353757619858
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,871 | test | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | [M-H]- | null | null | 339.04026 | 30 | null | null | 1 | 4 | 0.106816 | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | 0.106816 | [
"CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)N(CCO)CC(F)F",
"CS(=O)(=O)NC1=NN=C(S1)NC(=O)C2CCCC(C2)(F)F"
] | [
0.10681621730327606,
0.0951753631234169,
0.09144973009824753,
0.0709976851940155
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,872 | test | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | [M-H]- | null | null | 339.04026 | 20 | null | null | 1 | 4 | 0.104407 | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | 0.104407 | [
"CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)N(CCO)CC(F)F",
"CS(=O)(=O)NC1=NN=C(S1)NC(=O)C2CCCC(C2)(F)F"
] | [
0.10440745949745178,
0.07978877425193787,
0.07764372229576111,
0.05756833404302597
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,873 | test | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | [M-H]- | null | null | 339.04026 | 45 | null | null | 3 | 4 | 0.110847 | CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F | 0.125848 | [
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)N(CCO)CC(F)F",
"CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1",
"CS(=O)(=O)NC1=NN=C(S1)NC(=O)C2CCCC(C2)(F)F"
] | [
0.12584806978702545,
0.12041008472442627,
0.11084677278995514,
0.09436099976301193
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,874 | test | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | [M-H]- | null | null | 339.04026 | 60 | null | null | 3 | 4 | 0.112224 | CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F | 0.123613 | [
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)N(CCO)CC(F)F",
"CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1",
"CS(=O)(=O)NC1=NN=C(S1)NC(=O)C2CCCC(C2)(F)F"
] | [
0.12361263483762741,
0.11768779158592224,
0.11222384124994278,
0.09238535910844803
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,875 | test | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | [M-H]- | null | null | 339.04026 | 20 | null | null | 1 | 4 | 0.101695 | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | 0.101695 | [
"CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)N(CCO)CC(F)F",
"CS(=O)(=O)NC1=NN=C(S1)NC(=O)C2CCCC(C2)(F)F"
] | [
0.10169461369514465,
0.07031837850809097,
0.0678214579820633,
0.05288039892911911
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,876 | test | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | [M+H]+ | null | null | 341.05481 | 20 | null | null | 3 | 4 | 0.080937 | CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F | 0.117999 | [
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)N(CCO)CC(F)F",
"CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1",
"CS(=O)(=O)NC1=NN=C(S1)NC(=O)C2CCCC(C2)(F)F"
] | [
0.11799854785203934,
0.10869012773036957,
0.08093690872192383,
0.0762985423207283
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,877 | test | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | [M+H]+ | null | null | 341.05481 | 20 | null | null | 4 | 4 | 0.063758 | CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F | 0.107239 | [
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)N(CCO)CC(F)F",
"CS(=O)(=O)NC1=NN=C(S1)NC(=O)C2CCCC(C2)(F)F",
"CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1"
] | [
0.10723917931318283,
0.09651418030261993,
0.07024990767240524,
0.06375785171985626
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,878 | test | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | [M+H]+ | null | null | 341.05481 | 60 | null | null | 4 | 4 | 0.017247 | CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F | 0.08375 | [
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)N(CCO)CC(F)F",
"CS(=O)(=O)NC1=NN=C(S1)NC(=O)C2CCCC(C2)(F)F",
"CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1"
] | [
0.08374996483325958,
0.0715261772274971,
0.05028929561376572,
0.017246825620532036
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,879 | test | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | [M+H]+ | null | null | 341.05481 | 30 | null | null | 3 | 4 | 0.082348 | CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F | 0.113732 | [
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)N(CCO)CC(F)F",
"CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1",
"CS(=O)(=O)NC1=NN=C(S1)NC(=O)C2CCCC(C2)(F)F"
] | [
0.11373231559991837,
0.10330991446971893,
0.08234792947769165,
0.07330090552568436
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,880 | test | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | [M+H]+ | null | null | 341.05481 | 20 | null | null | 1 | 4 | 0.086066 | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | 0.086066 | [
"CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)N(CCO)CC(F)F",
"CS(=O)(=O)NC1=NN=C(S1)NC(=O)C2CCCC(C2)(F)F"
] | [
0.08606575429439545,
0.08242429047822952,
0.07701950520277023,
0.058473385870456696
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,881 | test | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | [M+H]+ | null | null | 341.05481 | 60 | null | null | 4 | 4 | 0.017191 | CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F | 0.083496 | [
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)N(CCO)CC(F)F",
"CS(=O)(=O)NC1=NN=C(S1)NC(=O)C2CCCC(C2)(F)F",
"CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1"
] | [
0.08349563926458359,
0.07126034051179886,
0.05016808211803436,
0.017190808430314064
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,882 | test | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | [M+H]+ | null | null | 341.05481 | 30 | null | null | 3 | 4 | 0.082162 | CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F | 0.112775 | [
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)N(CCO)CC(F)F",
"CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1",
"CS(=O)(=O)NC1=NN=C(S1)NC(=O)C2CCCC(C2)(F)F"
] | [
0.11277525871992111,
0.10235542804002762,
0.08216210454702377,
0.07281716912984848
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,883 | test | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | [M+H]+ | null | null | 341.05481 | 20 | null | null | 1 | 4 | 0.086121 | CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 | 0.086121 | [
"CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)NCCOCC(F)F",
"CNC1=C(N2C=CSC2=N1)S(=O)(=O)N(CCO)CC(F)F",
"CS(=O)(=O)NC1=NN=C(S1)NC(=O)C2CCCC(C2)(F)F"
] | [
0.0861205905675888,
0.08245156705379486,
0.07705247402191162,
0.05848129838705063
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,884 | test | CCc1cn2CCC(C(=O)O)Cc2n1 | [M-H]- | null | null | 193.09825 | 20 | null | null | 981 | 8,884 | 0.11543 | CC1=CC(=NO1)CC2CCCNC2=O | 0.155503 | [
"CC1=CC(=NO1)CC2CCCNC2=O",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CC1=C(C(=NO1)C=CC2CCOC2)N",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CC1=C(C=NN1C)C2(CC2)CC(=O)O",
"CN1C(=C(C=N1)CCC(=O)O)C2CC2",
"C1CC(OC1)CCC(=O)N2C=CN=C2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"... | [
0.155502587556839,
0.1504373550415039,
0.15003053843975067,
0.14644673466682434,
0.14613837003707886,
0.14531952142715454,
0.14386151731014252,
0.14384686946868896,
0.14370444416999817,
0.14362093806266785,
0.1433912217617035,
0.14320479333400726,
0.14299316704273224,
0.14278414845466614,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,885 | test | CCc1cn2CCC(C(=O)O)Cc2n1 | [M-H]- | null | null | 193.09825 | 20 | null | null | 4,393 | 8,884 | 0.101423 | CC(=CN(C)C)C=C(C#N)C(=O)OC | 0.144042 | [
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"C1CC(OC1)CCC(=O)N2C=CN=C2",
"CC1=C(C(=NO1)C)CN(C)C(=O)C=C",
"CCNC(=O)C(=CC1=CC1)C(=N)OC",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CCOC(=O)C1=C(C(=NN1C)C)C=C",... | [
0.1440415233373642,
0.14235572516918182,
0.13978567719459534,
0.13687872886657715,
0.13585861027240753,
0.13523133099079132,
0.1350783407688141,
0.13503342866897583,
0.13465069234371185,
0.134453684091568,
0.13401466608047485,
0.133499413728714,
0.13336683809757233,
0.13291332125663757,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,886 | test | CCc1cn2CCC(C(=O)O)Cc2n1 | [M-H]- | null | null | 193.09825 | 15 | null | null | 5,372 | 8,884 | 0.078878 | CC(=CN(C)C)C=C(C#N)C(=O)OC | 0.131589 | [
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"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(C=C)C(=O)N(C)N(C)C(=O)C#C",
"C1=CC(=CN=C1)C[NH2+]CCCC(=O)[O-]",
"C1=CC=NC(=C1)C[NH2+]CCCC(=O)[O-]",
"CNC(=O)C(=C)C=C(C=C)C(=O)NC",
"C1=CC=C(C=C1)NC(=O)CNCCO",
"CCNC(=O)C(=CC1=CC1... | [
0.13158924877643585,
0.12472136318683624,
0.12458811700344086,
0.12408117949962616,
0.12254202365875244,
0.12173769623041153,
0.11920595169067383,
0.11906619369983673,
0.11887532472610474,
0.11846216022968292,
0.11707626283168793,
0.11704491078853607,
0.11681033670902252,
0.116749055683612... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,887 | test | CCc1cn2CCC(C(=O)O)Cc2n1 | [M-H]- | null | null | 193.09825 | 60 | null | null | 6,655 | 8,884 | 0.074594 | C1=CC=C(C=C1)C(=O)NOCCCN | 0.14289 | [
"C1=CC=C(C=C1)C(=O)NOCCCN",
"C1=CC=C(C=C1)C(=O)NCCCON",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"C1=CC=C(C=C1)NC(=O)CNCCO",
"C1=CC(=CC(=C1)CNCC(=O)O)CN",
"C1=CC(=CC(=C1)N)CNCCC(=O)O",
"C1=CC=C(C=C1)CC(=O)NCCON",
"C1=CC=C(C=C1)CC(=O)NOCCN",
"C1=CC=C(C=C1)CC(=O)ONCCN",
"CCOC(=O... | [
0.14289014041423798,
0.14272281527519226,
0.1371288299560547,
0.1368815153837204,
0.13675016164779663,
0.13576222956180573,
0.13519859313964844,
0.1349593549966812,
0.1349288374185562,
0.13475824892520905,
0.13421505689620972,
0.1331673115491867,
0.13311602175235748,
0.132858008146286,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,888 | test | CCc1cn2CCC(C(=O)O)Cc2n1 | [M-H]- | null | null | 193.09825 | 30 | null | null | 4,332 | 8,884 | 0.096245 | CC1=CC(=NO1)CC2CCCNC2=O | 0.138543 | [
"CC1=CC(=NO1)CC2CCCNC2=O",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"C1CC(OC1)CCC(=O)N2C=CN=C2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=C(C=NN1C)C2(CC2)CC(=O)O",... | [
0.13854289054870605,
0.1378188133239746,
0.1377299576997757,
0.1356760859489441,
0.13330015540122986,
0.1327182501554489,
0.1320110559463501,
0.1305123269557953,
0.13023138046264648,
0.1298454999923706,
0.12944073975086212,
0.12925030291080475,
0.12918078899383545,
0.12903594970703125,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,889 | test | CCc1cn2CCC(C(=O)O)Cc2n1 | [M-H]- | null | null | 193.09825 | 20 | null | null | 6,112 | 8,884 | 0.090323 | CC(=CN(C)C)C=C(C#N)C(=O)OC | 0.139829 | [
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CC1=C(C(=NO1)C)CN(C)C(=O)C=C",
"CC1=CC(=NO1)CC2CCCNC2=O",
"C1=CC=NC(=C1)C[NH2+]CCCC(=O)[O-]",
"CCNC(=O)C(=CC1=CC1)C(=N)OC",
"CC=CC(=O)NCCC1=CC(=NO1)C",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"C1=CC=NC(=C1)CNC(=O)CCCO... | [
0.13982857763767242,
0.13793674111366272,
0.13419117033481598,
0.13381610810756683,
0.13359016180038452,
0.13250389695167542,
0.13230685889720917,
0.13195258378982544,
0.1319105327129364,
0.13173095881938934,
0.1317233443260193,
0.1313992589712143,
0.13097532093524933,
0.1308380663394928,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,890 | test | CCc1cn2CCC(C(=O)O)Cc2n1 | [M-H]- | null | null | 193.09825 | 60 | null | null | 3,445 | 8,884 | 0.092788 | CC(=CN(C)C)C=C(C#N)C(=O)OC | 0.132734 | [
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"C1=CC=C(C=C1)C(=O)NCCCON",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"C1=CC(=CC(=C1)N)CNCCC(=O)O",
"CCC1=C(C=CC=[N+]1[O-])CC(=N)CO",
"C1=CC(=CC(=C1)CNCC(=O)O)CN",
"CC1CC(=C(C(N1C=O)C)C#N)OC",
"C1=CC(=O)C(=CC1=O)NCCCCN",
"COC=C(C#N)C(=O)N1CCCCC1",
"C=CCC1(CCN(CC1)C(=O)O)C#N",
"C1... | [
0.13273395597934723,
0.13257338106632233,
0.1318323165178299,
0.13057376444339752,
0.1303607076406479,
0.13029229640960693,
0.1297910213470459,
0.12862534821033478,
0.12849311530590057,
0.1280311793088913,
0.12783817946910858,
0.12774214148521423,
0.12706007063388824,
0.12695491313934326,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,891 | test | CCc1cn2CCC(C(=O)O)Cc2n1 | [M-H]- | null | null | 193.09825 | 20 | null | null | 5,178 | 8,884 | 0.093692 | CC(=CN(C)C)C=C(C#N)C(=O)OC | 0.138993 | [
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CC1=C(C(=NO1)C)CN(C)C(=O)C=C",
"CCNC(=O)C(=CC1=CC1)C(=N)OC",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"C1=CC=NC(=C1)C[NH2+]CCCC(=O)[O-]",
"C1=CC(=CN=C1)C[NH2+]CCCC(=O)[O-]",
"CCOC(=O)C1=C(... | [
0.13899339735507965,
0.13551753759384155,
0.13403448462486267,
0.13320223987102509,
0.1319247931241989,
0.1311730146408081,
0.1303887665271759,
0.13030770421028137,
0.1297648847103119,
0.12964290380477905,
0.12951302528381348,
0.12938058376312256,
0.12919552624225616,
0.12886032462120056,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,892 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M-H]- | null | null | 193.09825 | 20 | null | null | 3,037 | 8,884 | 0.041812 | C1CN2CCC1C(C2)OC3=NOC=C3 | 0.109469 | [
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"C1CNC1C2=CC(=NO2)C3CCOC3",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]"... | [
0.1094694435596466,
0.10521034896373749,
0.10448537021875381,
0.10400842130184174,
0.10366679728031158,
0.10213415324687958,
0.10148511826992035,
0.10146689414978027,
0.10143809020519257,
0.10080650448799133,
0.10020488500595093,
0.09968061745166779,
0.09849095344543457,
0.0983874052762985... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,893 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M-H]- | null | null | 193.09825 | 20 | null | null | 2,210 | 8,884 | 0.038539 | C1CN2CCC1C(C2)OC3=NOC=C3 | 0.092249 | [
"C1CN2CCC1C(C2)OC3=NOC=C3",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CCONC1=CCCC2=NOC(=C21)C",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"C1CNC1C2=CC(=NO2)C3CCOC3",
... | [
0.09224943071603775,
0.09084634482860565,
0.09074175357818604,
0.08968465030193329,
0.08965596556663513,
0.08915350586175919,
0.08838679641485214,
0.08721189200878143,
0.08701925724744797,
0.0862177163362503,
0.08591917157173157,
0.08568258583545685,
0.08523823320865631,
0.0846497118473053... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,894 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M-H]- | null | null | 193.09825 | 60 | null | null | 129 | 8,884 | 0.019197 | C=C1CCC(=C)CC1.C(=N)=O.C(=N)=O | 0.043557 | [
"C=C1CCC(=C)CC1.C(=N)=O.C(=N)=O",
"[HH].CC1=CC=CC=C1C.C(=N)=O.C(=N)=O",
"C=C1CCCC(=C)C1.C(=N)=O.C(=N)=O",
"C1CC1C(C(C2=CC=C(N2)C=O)O)N",
"CC(C)[N+](=O)[O-].C1C2=CC=CC=C2N1",
"C1CCC2C(C1)CC(N2C(=O)O)C#N",
"C1CCC(CCC(C1)N=C=O)N=C=O",
"C1CC=NC(=O)C1.C1C=CC(=O)CN1",
"CC.C1C(N2C=CC=CC2=N1)C(=O)O",
"CCC... | [
0.04355714097619057,
0.039619699120521545,
0.03902158513665199,
0.03893197327852249,
0.03834955394268036,
0.03695547953248024,
0.03573876619338989,
0.03499140217900276,
0.034651435911655426,
0.03447908163070679,
0.03418479114770889,
0.03406187891960144,
0.033783916383981705,
0.033501811325... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,895 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M-H]- | null | null | 193.09825 | 30 | null | null | 1,949 | 8,884 | 0.044596 | CCOC(=O)C1=C2CCCC2=NN1C | 0.094901 | [
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CN1C(=C2CCCCC2=N1)C(=O)OC",
"CCCN1C2=C(N1)C(=O)CCC23CO... | [
0.09490075707435608,
0.09283006191253662,
0.091789111495018,
0.09118920564651489,
0.09051325172185898,
0.09004387259483337,
0.08794358372688293,
0.0873727798461914,
0.08732398599386215,
0.08712659031152725,
0.08706331998109818,
0.0870504379272461,
0.08661448955535889,
0.08660510182380676,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,896 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M-H]- | null | null | 193.09825 | 20 | null | null | 3,044 | 8,884 | 0.037079 | C1CN2CCC1C(C2)OC3=NOC=C3 | 0.090325 | [
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CCONC1=CCCC2=NOC(=C21)C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CCON=C1CCCC2=NOC(=C21)C",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"... | [
0.09032489359378815,
0.08997546136379242,
0.08747189491987228,
0.08693128824234009,
0.08619965612888336,
0.08608399331569672,
0.08603337407112122,
0.08599531650543213,
0.08493664860725403,
0.08426883816719055,
0.08389290422201157,
0.08297891169786453,
0.08263693004846573,
0.081940881907939... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,897 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M-H]- | null | null | 193.09825 | 60 | null | null | 95 | 8,884 | 0.020801 | C=C1CCC(=C)CC1.C(=N)=O.C(=N)=O | 0.043132 | [
"C=C1CCC(=C)CC1.C(=N)=O.C(=N)=O",
"C1CC1C(C(C2=CC=C(N2)C=O)O)N",
"CC(C)[N+](=O)[O-].C1C2=CC=CC=C2N1",
"[HH].CC1=CC=CC=C1C.C(=N)=O.C(=N)=O",
"C=C1CCCC(=C)C1.C(=N)=O.C(=N)=O",
"C1CCC2C(C1)CC(N2C(=O)O)C#N",
"CC.C1C(N2C=CC=CC2=N1)C(=O)O",
"C1CCC(CCC(C1)N=C=O)N=C=O",
"C1CC=NC(=O)C1.C1C=CC(=O)CN1",
"C1C... | [
0.04313157498836517,
0.039625562727451324,
0.038961365818977356,
0.03875128552317619,
0.03853929415345192,
0.037048354744911194,
0.03538941591978073,
0.03512321785092354,
0.03458955138921738,
0.03442985936999321,
0.033908091485500336,
0.03368034586310387,
0.0335049107670784,
0.033062979578... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,898 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M-H]- | null | null | 193.09825 | 30 | null | null | 1,815 | 8,884 | 0.043661 | CCOC(=O)C1=C2CCCC2=NN1C | 0.09257 | [
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"C1CC2(CCC1N3N2C=CC3)C(=O)O",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"CN1C(=C2CCCCC2=N1)C(=O)O... | [
0.09256970882415771,
0.09006497263908386,
0.0895310640335083,
0.08879609405994415,
0.0879175141453743,
0.08756564557552338,
0.08576396852731705,
0.08491011708974838,
0.08487505465745926,
0.0848366767168045,
0.08474276959896088,
0.08471661806106567,
0.08463799953460693,
0.084319107234478,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,899 | test | O=C(O)c1n[nH]c(C2CCCCC2)c1 | [M-H]- | null | null | 193.09825 | 20 | null | null | 2,829 | 8,884 | 0.036348 | CCOC(=O)C1=C2CCCC2=NN1C | 0.088052 | [
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCONC1=CCCC2=NOC(=C21)C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"CCON=C1CCCC2=NOC(=C21)C",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"... | [
0.08805235475301743,
0.0880071148276329,
0.08559762686491013,
0.08476169407367706,
0.08442428708076477,
0.08427007496356964,
0.08414943516254425,
0.0839751660823822,
0.0829942598938942,
0.08206731826066971,
0.08183903992176056,
0.08103765547275543,
0.08065395057201385,
0.08018237352371216,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,900 | test | Cc1cn2CC(C(=O)O)CC(C)c2n1 | [M-H]- | null | null | 193.09825 | 20 | null | null | 3,290 | 8,884 | 0.081111 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.132124 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"COCN1C=NC2C1=CC(=CC2)OC",
"CCONC1=CCCC2=NOC(=C21)C",
"C1CCN(C1)C(=... | [
0.1321241855621338,
0.1304439902305603,
0.13044095039367676,
0.12460136413574219,
0.12429670244455338,
0.12413132190704346,
0.12402931600809097,
0.12331840395927429,
0.12181368470191956,
0.12175855040550232,
0.12171803414821625,
0.12082260102033615,
0.11943984776735306,
0.11930344253778458... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,901 | test | Cc1cn2CC(C(=O)O)CC(C)c2n1 | [M-H]- | null | null | 193.09825 | 20 | null | null | 5,797 | 8,884 | 0.07026 | CC1=CC(=NO1)CC2CCCNC2=O | 0.124303 | [
"CC1=CC(=NO1)CC2CCCNC2=O",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CCONC1=CCCC2=NOC(=C21)C",
"COCN1C=NC2C1=CC(=CC2)OC",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCON=C1CCCC2=NOC(=C21)C",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NN1C)C2(... | [
0.12430314719676971,
0.1230122521519661,
0.1223752349615097,
0.12144792079925537,
0.11755156517028809,
0.1175321489572525,
0.11613530665636063,
0.1156090646982193,
0.11551150679588318,
0.11545467376708984,
0.1154513731598854,
0.11509857326745987,
0.11370301246643066,
0.1133231520652771,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,902 | test | Cc1cn2CC(C(=O)O)CC(C)c2n1 | [M-H]- | null | null | 193.09825 | 60 | null | null | 8,812 | 8,884 | 0.032694 | C1=CC=C(C=C1)NC(=O)CNCCO | 0.158942 | [
"C1=CC=C(C=C1)NC(=O)CNCCO",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"C1=CC=C(C=C1)C(=O)NCCCON",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"CCOCNC(=O)C1=CC=CC(=N1)C",
"CNCCCOC(=O)C1=CC=NC=C1",
"CNCOC1=CC=CC(=C1)C(=O)NC",
"CNCOC1=CC=C(C=C1)C(=O)NC",
"C1=CC=NC(=C1)C[NH2+]CCCC(=O)[O-]",
"CNCNC1=CC=CC(=C1)C(=O)OC",
"C1=CC=C... | [
0.15894153714179993,
0.15790536999702454,
0.15512797236442566,
0.1540214568376541,
0.15272772312164307,
0.15163391828536987,
0.1513350009918213,
0.15108351409435272,
0.15049511194229126,
0.14949092268943787,
0.14941583573818207,
0.14939886331558228,
0.14935925602912903,
0.14922593533992767... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,903 | test | Cc1cn2CC(C(=O)O)CC(C)c2n1 | [M-H]- | null | null | 193.09825 | 30 | null | null | 4,997 | 8,884 | 0.071141 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.12453 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"C1C... | [
0.12453045696020126,
0.11853054165840149,
0.11742191016674042,
0.11736619472503662,
0.1166512668132782,
0.1155763566493988,
0.11525541543960571,
0.11418135464191437,
0.11367973685264587,
0.11193692684173584,
0.11113418638706207,
0.11062595248222351,
0.11056460440158844,
0.11051744222640991... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,904 | test | Cc1cn2CC(C(=O)O)CC(C)c2n1 | [M-H]- | null | null | 193.09825 | 20 | null | null | 5,313 | 8,884 | 0.065277 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.115142 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CCONC1=CCCC2=NOC(=C21)C",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CCON=C1CCCC2=NOC(=C21)C",
"COCN1C=NC2C1=CC(=CC2)OC",
"CC1=CC(=NN1C)... | [
0.1151416003704071,
0.11358391493558884,
0.1122981458902359,
0.11164122819900513,
0.11157511174678802,
0.10945376753807068,
0.10906587541103363,
0.10840213298797607,
0.10811915993690491,
0.10762611776590347,
0.10744067281484604,
0.10626230388879776,
0.10580860078334808,
0.10566271096467972... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,905 | test | Cc1cn2CC(C(=O)O)CC(C)c2n1 | [M-H]- | null | null | 193.09825 | 60 | null | null | 8,710 | 8,884 | 0.062851 | C1=CC=C(C=C1)C(=O)NOCCCN | 0.151242 | [
"C1=CC=C(C=C1)C(=O)NOCCCN",
"CNCNC1=CC=CC(=C1)C(=O)OC",
"C1=CC=C(C=C1)C(=O)NCCCON",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"CNCOC1=CC=CC(=C1)C(=O)NC",
"C1=CC=C(C=C1)NC(=O)CNCCO",
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"CNNC(CC(=O)O)C1=CC=CC=C1",
"CNCOC1=CC=C(C=C1)C(=O)NC",
"C1=CC=NC(=C1)CNCCCC(=O)O",
"C1=CC=NC(=C... | [
0.15124186873435974,
0.14985647797584534,
0.14916041493415833,
0.1486266404390335,
0.14847713708877563,
0.14764198660850525,
0.14744295179843903,
0.14700160920619965,
0.14633838832378387,
0.14616480469703674,
0.14595143496990204,
0.14588630199432373,
0.14506444334983826,
0.1446001529693603... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,906 | test | Cc1cn2CC(C(=O)O)CC(C)c2n1 | [M-H]- | null | null | 193.09825 | 30 | null | null | 5,012 | 8,884 | 0.070872 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.124409 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"C1C... | [
0.12440884113311768,
0.11830326914787292,
0.1172906756401062,
0.11727912724018097,
0.11652186512947083,
0.11543963104486465,
0.11501722782850266,
0.11403451859951019,
0.11353889852762222,
0.11170587688684464,
0.11100209504365921,
0.1103757694363594,
0.11035747826099396,
0.11035223305225372... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,907 | test | Cc1cn2CC(C(=O)O)CC(C)c2n1 | [M-H]- | null | null | 193.09825 | 20 | null | null | 5,384 | 8,884 | 0.064961 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.114985 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CCONC1=CCCC2=NOC(=C21)C",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CCON=C1CCCC2=NOC(=C21)C",
"COCN1C=NC2C1=CC(=CC2)OC",
"CC1=CC(=NN1C)... | [
0.11498498916625977,
0.11343183368444443,
0.11206293106079102,
0.11172899603843689,
0.11153243482112885,
0.10926391929388046,
0.10887191444635391,
0.10826978832483292,
0.10807569324970245,
0.10752925276756287,
0.1072794571518898,
0.10608474165201187,
0.10563896596431732,
0.1055534332990646... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,908 | test | CC(C)(C(=O)O)n1ccc(C2CC2)n1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 611 | 8,884 | 0.083841 | C1CN2CCC1C(C2)OC3=NOC=C3 | 0.120401 | [
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"C1CN(CCN1CC2=CO2)CC3=CO3",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"C1CCN(C1)C(=O)ON2CC=CC=C2",
"CCOC(... | [
0.12040111422538757,
0.11530424654483795,
0.11473985016345978,
0.11392410099506378,
0.11358795315027237,
0.11114663630723953,
0.11089282482862473,
0.1104714423418045,
0.1100597232580185,
0.10995297133922577,
0.10915179550647736,
0.107985720038414,
0.10765844583511353,
0.10714974999427795,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,909 | test | CC(C)(C(=O)O)n1ccc(C2CC2)n1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 397 | 8,884 | 0.086717 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.118295 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"COC... | [
0.11829476058483124,
0.11597329378128052,
0.11414986848831177,
0.1115918904542923,
0.11082708835601807,
0.110130175948143,
0.11008352041244507,
0.10878738760948181,
0.10836068540811539,
0.10803883522748947,
0.1076345443725586,
0.10748237371444702,
0.10735554248094559,
0.10686410963535309,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,910 | test | CC(C)(C(=O)O)n1ccc(C2CC2)n1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 51 | 8,884 | 0.163789 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.182762 | [
"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",
"CC1=C(C(=NO1)C=O)N2CCCCC2",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1(CCCO1)C(=O)C2=CC=NN2C",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2"... | [
0.18276184797286987,
0.17989268898963928,
0.17758449912071228,
0.1770249605178833,
0.17316779494285583,
0.17234840989112854,
0.1719287931919098,
0.17151540517807007,
0.17049002647399902,
0.17014041543006897,
0.16920539736747742,
0.16862577199935913,
0.16859184205532074,
0.16819709539413452... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,911 | test | CC(C)(C(=O)O)n1ccc(C2CC2)n1 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 533 | 8,884 | 0.076418 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.110464 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CC1(CC1)C2=C(C=NN2C)C(=O)OC",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"CC1... | [
0.11046382784843445,
0.10866197198629379,
0.10812529176473618,
0.10251132398843765,
0.10248749703168869,
0.1016516238451004,
0.10124333947896957,
0.1006588488817215,
0.10038410872220993,
0.10034338384866714,
0.1000097244977951,
0.09936268627643585,
0.09884066879749298,
0.09801948070526123,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,912 | test | CC(C)(C(=O)O)n1ccc(C2CC2)n1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 990 | 8,884 | 0.04463 | C1CN2CCC1C(C2)OC3=NOC=C3 | 0.084549 | [
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CCONC1=CCCC2=NOC(=C21)C",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CCON=C1CCCC2=NOC(=C21)C",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
... | [
0.08454912155866623,
0.08307212591171265,
0.08108707517385483,
0.08006780594587326,
0.0794304758310318,
0.0792434960603714,
0.07858572155237198,
0.07837191969156265,
0.07786507904529572,
0.07755683362483978,
0.07707101851701736,
0.07559837400913239,
0.07554304599761963,
0.07505873590707779... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,913 | test | CC(C)(C(=O)O)n1ccc(C2CC2)n1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 42 | 8,884 | 0.160271 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.178957 | [
"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",
"CC1=C(C(=NO1)C=O)N2CCCCC2",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1(CCCO1)C(=O)C2=CC=NN2C"... | [
0.17895658314228058,
0.17476019263267517,
0.173005610704422,
0.17211830615997314,
0.16930554807186127,
0.16759231686592102,
0.1671857237815857,
0.16683152318000793,
0.16652485728263855,
0.16620609164237976,
0.1650330275297165,
0.16379176080226898,
0.16376718878746033,
0.163682758808136,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,914 | test | CC(C)(C(=O)O)n1ccc(C2CC2)n1 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 500 | 8,884 | 0.075424 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.10959 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"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",
"CC1(CC1)C2=C(C=NN2C)C(=O)OC",
"CC1(CC1)C2=NN(C=C2C(=O)OC)C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"C1... | [
0.10959044843912125,
0.10740584135055542,
0.10565798729658127,
0.10161873698234558,
0.10128912329673767,
0.1002524346113205,
0.09985750168561935,
0.09931106865406036,
0.09848518669605255,
0.09847091138362885,
0.0978638157248497,
0.0978500097990036,
0.09689157456159592,
0.0966433435678482,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,915 | test | CC(C)(C(=O)O)n1ccc(C2CC2)n1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 1,009 | 8,884 | 0.043614 | C1CN2CCC1C(C2)OC3=NOC=C3 | 0.082232 | [
"C1CN2CCC1C(C2)OC3=NOC=C3",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CCONC1=CCCC2=NOC(=C21)C",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"C1C(NCC2=CC=CC=C21)C(=O)[O-].[NH4+]",
"CCON=C1CCCC2=NOC(=C21)C",
"C1CCN(CC1)C(=O)ON2C=CC=C2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CCOC1=NC(=NC(=C1)OC)C2CC2",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
... | [
0.08223241567611694,
0.08183607459068298,
0.07972858846187592,
0.07882464677095413,
0.07768386602401733,
0.07751962542533875,
0.07742417603731155,
0.07622046768665314,
0.07609967142343521,
0.07581465691328049,
0.07527261972427368,
0.07505340874195099,
0.07455836236476898,
0.073630012571811... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,916 | test | Cc1c(C(=O)O)cnn1C1CCCC1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 146 | 8,884 | 0.109707 | C1C2CC3CC1C(=NO)C(C2)C3=NO | 0.130304 | [
"C1C2CC3CC1C(=NO)C(C2)C3=NO",
"C1CC1C(CN)N2C(=O)C3CC3C2=O",
"C1CC2(CC2)CC3C1NN=C3C(=O)O",
"CC1CC2=C(C(O1)C3CC3)C(=O)NN2",
"CC1=C(C=NN1C2CCCC2)C(=O)O",
"CC1=C(C=NN1)C2(CCCC2)C(=O)O",
"C1CC(C(C1)N2C(=O)C3CC3C2=O)N",
"CC(C1CC1)(C2=CC=NN2C)C(=O)O",
"CCC1C2=C(CN1C3CC3)C(=O)ON2",
"CC1=C(N2C(CCCC2=N1)C(=... | [
0.13030380010604858,
0.12784655392169952,
0.12654224038124084,
0.12463337182998657,
0.12460029870271683,
0.12429993599653244,
0.1242341622710228,
0.12336969375610352,
0.1233205795288086,
0.12189316004514694,
0.12187021225690842,
0.12186214327812195,
0.12124095112085342,
0.12087063491344452... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,917 | test | Cc1c(C(=O)O)cnn1C1CCCC1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 117 | 8,884 | 0.11435 | CC1=C(C=NN1C2CCCC2)C(=O)O | 0.129386 | [
"CC1=C(C=NN1C2CCCC2)C(=O)O",
"C1C2CC3CC1C(=NO)C(C2)C3=NO",
"C1CC1C(CN)N2C(=O)C3CC3C2=O",
"C1CC2(CC2)CC3C1NN=C3C(=O)O",
"CC1=C(C=NN1)C2(CCCC2)C(=O)O",
"CC(C1CC1)(C2=CC=NN2C)C(=O)O",
"CC1=C(N2C(CCCC2=N1)C(=O)O)C",
"CC1=CC(=NN1)C2(CCCC2)C(=O)O",
"CC1CC2=C(C(O1)C3CC3)C(=O)NN2",
"CCC1C2=C(CN1C3CC3)C(=O... | [
0.12938570976257324,
0.12916162610054016,
0.1288466453552246,
0.12848463654518127,
0.12784484028816223,
0.12643036246299744,
0.12613320350646973,
0.12536871433258057,
0.12448501586914062,
0.12429766356945038,
0.12427555024623871,
0.12390239536762238,
0.1231033205986023,
0.12298478931188583... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,918 | test | Cc1c(C(=O)O)cnn1C1CCCC1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 345 | 8,884 | 0.062947 | C1CCC2(C1)CC2C(C#N)NC(=O)O | 0.094176 | [
"C1CCC2(C1)CC2C(C#N)NC(=O)O",
"CN1CCC(=O)C1=C2C(=O)CCN2C",
"CC1(CC2CN(CC2C1)C(=O)O)C#N",
"C1CCC2(C1)CC(=O)C(C(=O)C2)N=N",
"C1CC2CC(N(C2C1)C(=O)O)CC#N",
"C1CCC(CC1)C2=CC(=O)C(=O)NN2",
"C1CCC2(C1)CC(=C(C(=O)C2)N=N)O",
"CC1C(N2C(=C(C(=O)N2C1=O)C)C)C",
"CC1=C(C(NC(=O)N1)C2CC2)C(=O)C",
"C1CCC(CC1)C(=O)... | [
0.09417595714330673,
0.09398791193962097,
0.0935932844877243,
0.09191489964723587,
0.09146712720394135,
0.08880119025707245,
0.0883658155798912,
0.0877867266535759,
0.08762890100479126,
0.08679266273975372,
0.08657240867614746,
0.08433341979980469,
0.08427534997463226,
0.0842735767364502,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,919 | test | Cc1c(C(=O)O)cnn1C1CCCC1 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 22 | 8,884 | 0.135656 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.146433 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=C(C=NN1C2CCCC2)C(=O)O",
"C1CCCC2=C(CC1)C(=O)NC(=O)N2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CCC1=C(C(=NN1C)C2CC2)C(=O)O",
"CC1=C(N2C(CCCC2=N1)C(=O)O)C",
"CC1=C(C=NN1)C2(CCCC2)C(=O)O",
"C1CC1C(CN)N2C(=O)C3CC3C2=O",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CC1=C(C(=NN1C)C)C2(CC2)C(=O... | [
0.146433025598526,
0.14204803109169006,
0.14124630391597748,
0.1386464238166809,
0.13843485713005066,
0.138408362865448,
0.13833853602409363,
0.137937530875206,
0.13747282326221466,
0.13724364340305328,
0.13717584311962128,
0.13707569241523743,
0.1369452178478241,
0.1368580460548401,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,920 | test | Cc1c(C(=O)O)cnn1C1CCCC1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 35 | 8,884 | 0.119851 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.133979 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=C(C=NN1C2CCCC2)C(=O)O",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CCCC2=C(CC1)C(=O)NC(=O)N2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CC1=C(C=NN1)C2(CCCC2)C(=O)O",
"CC1=CC(=NN1)C2(CCCC2)C(=O)O",
"CC1=C(N2C(CCCC2=N1)C(=O)O)C",
"CCC1=C(C(=NN1C)C2CC2)C(=O)O",
"CC1=C(C(=NN1C)C)C2(CC2)C(=... | [
0.13397923111915588,
0.13001830875873566,
0.1287551075220108,
0.12749555706977844,
0.12725521624088287,
0.12676508724689484,
0.12626336514949799,
0.1259208470582962,
0.12453615665435791,
0.12414832413196564,
0.1241307407617569,
0.12404826283454895,
0.12397676706314087,
0.12363985180854797,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,921 | test | Cc1c(C(=O)O)cnn1C1CCCC1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 357 | 8,884 | 0.060387 | C1CCC2(C1)CC2C(C#N)NC(=O)O | 0.092518 | [
"C1CCC2(C1)CC2C(C#N)NC(=O)O",
"CC1(CC2CN(CC2C1)C(=O)O)C#N",
"CN1CCC(=O)C1=C2C(=O)CCN2C",
"C1CCC2(C1)CC(=O)C(C(=O)C2)N=N",
"C1CC2CC(N(C2C1)C(=O)O)CC#N",
"C1CCC(CC1)C2=CC(=O)C(=O)NN2",
"C1CCC2(C1)CC(=C(C(=O)C2)N=N)O",
"CC1C(N2C(=C(C(=O)N2C1=O)C)C)C",
"CC1=C(C(NC(=O)N1)C2CC2)C(=O)C",
"C1CCC2C(C1)CC(N... | [
0.0925178974866867,
0.09217981994152069,
0.0921398401260376,
0.09013046324253082,
0.08991067111492157,
0.08715561032295227,
0.08673781901597977,
0.08613846451044083,
0.08575863391160965,
0.0854622945189476,
0.08446051925420761,
0.08358647674322128,
0.08323295414447784,
0.08249406516551971,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,922 | test | Cc1c(C(=O)O)cnn1C1CCCC1 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 23 | 8,884 | 0.135169 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.145988 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=C(C=NN1C2CCCC2)C(=O)O",
"C1CCCC2=C(CC1)C(=O)NC(=O)N2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CCC1=C(C(=NN1C)C2CC2)C(=O)O",
"CC1=C(N2C(CCCC2=N1)C(=O)O)C",
"CC1=C(C=NN1)C2(CCCC2)C(=O)O",
"C1CC1C(CN)N2C(=O)C3CC3C2=O",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CC1=C(C(=NN1C)C)C2(CC2)C(=O... | [
0.14598815143108368,
0.14133091270923615,
0.14078013598918915,
0.13807256519794464,
0.13769003748893738,
0.13764223456382751,
0.137640118598938,
0.13717612624168396,
0.1368151158094406,
0.13654986023902893,
0.1365220993757248,
0.13643811643123627,
0.13628965616226196,
0.13620951771736145,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,923 | test | Cc1c(C(=O)O)cnn1C1CCCC1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 33 | 8,884 | 0.119187 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.133099 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=C(C=NN1C2CCCC2)C(=O)O",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CCCC2=C(CC1)C(=O)NC(=O)N2",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CC1=C(C=NN1)C2(CCCC2)C(=O)O",
"CC1=CC(=NN1)C2(CCCC2)C(=O)O",
"CC1=C(N2C(CCCC2=N1)C(=O)O)C",
"CCC1=C(C(=NN1C)C2CC2)C(=O)O",
"CCOC(=O)C1=CC(=NN1C2CC2)C"... | [
0.1330985724925995,
0.1289771944284439,
0.12777955830097198,
0.12665922939777374,
0.12629351019859314,
0.12554466724395752,
0.1251436024904251,
0.12487664818763733,
0.12338462471961975,
0.12327710539102554,
0.12308268249034882,
0.1229715496301651,
0.12290796637535095,
0.12256619334220886,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,924 | test | CC(C)n1ncc(C(=O)O)c1C1CC1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 639 | 8,884 | 0.129846 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.154156 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"C1CCC(C1)OC(=O)N2CC(C2)C#N",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CC1=CC(=NN1C(=O)C2CCCO2)C",
"CC1=C(C(=NO1)C=O)N2CCCCC2",
"C1CCC(CC1)OC(=O)N2CC2C#N",
"CC1=C(C=NN1C2CCCC2)C(=O)O",
... | [
0.1541563719511032,
0.15399794280529022,
0.15322230756282806,
0.15289153158664703,
0.1508086919784546,
0.15058016777038574,
0.1505659967660904,
0.15027070045471191,
0.1493261754512787,
0.14881491661071777,
0.14829391241073608,
0.14822208881378174,
0.1480075567960739,
0.14798687398433685,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,925 | test | CC(C)n1ncc(C(=O)O)c1C1CC1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 572 | 8,884 | 0.128243 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.155929 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CC1=C(C=NN1C2CCCC2)C(=O)O",
"CC1=C(C(=NO1)C=O)N2CCCCC2",
"CC1=CC(=NN1C(=O)C2CCCO2)C",
"CC1=C(C=NO1)C(=O)NC2CCCC2",
"CC1(CCCO1)C(=O)C2=CC=NN2C",
... | [
0.15592914819717407,
0.15466046333312988,
0.15451809763908386,
0.15307313203811646,
0.15261337161064148,
0.14993467926979065,
0.14853709936141968,
0.14815478026866913,
0.14773747324943542,
0.14733639359474182,
0.14707298576831818,
0.14705774188041687,
0.14704015851020813,
0.146942600607872... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,926 | test | CC(C)n1ncc(C(=O)O)c1C1CC1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 719 | 8,884 | 0.158687 | C1CCC(C1)OC(=O)N2CC(C2)C#N | 0.185114 | [
"C1CCC(C1)OC(=O)N2CC(C2)C#N",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=C(C(=NO1)C=O)N2CCCCC2",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NN1C(=O)C2CCCO2)C",
"CC1=CC2CN(C1)C(=O)N2OCC=C",
"C1CCC(CC1)OC(=O)N2CC2C#N",
"C1CC2CN(C1)CC2C(C#N)C(=O)O",
... | [
0.1851140558719635,
0.18454071879386902,
0.18441802263259888,
0.18406043946743011,
0.183341383934021,
0.1832384169101715,
0.18291202187538147,
0.1822180449962616,
0.18218064308166504,
0.18130779266357422,
0.18121328949928284,
0.18093989789485931,
0.1804477870464325,
0.17997370660305023,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,927 | test | CC(C)n1ncc(C(=O)O)c1C1CC1 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 507 | 8,884 | 0.131502 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.159774 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=C(C=NN1C2CCCC2)C(=O)O",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CC1=CC(=NN1C2CCCC2)C(=O)O",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CC(C1CC1)(C2=CC=NN2C)C(=O)O",
"C1CC2(CC2)CC3C1NN=C3C(=O)O",
... | [
0.15977412462234497,
0.157331645488739,
0.15679819881916046,
0.15624822676181793,
0.15558016300201416,
0.15398693084716797,
0.15386001765727997,
0.15267468988895416,
0.1526203751564026,
0.15250341594219208,
0.15222592651844025,
0.15197835862636566,
0.15192046761512756,
0.1512678861618042,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,928 | test | CC(C)n1ncc(C(=O)O)c1C1CC1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 776 | 8,884 | 0.093196 | CC1=NN(C=C1)C(C2CC2)C(=O)OC | 0.126605 | [
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CC1=C(C=NN1C2CCCC2)C(=O)O",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=NN(C=C1)C2CCCC2C(=O)O",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"CC1=C(N2C(CCCC2=N1)C(=O)O)C",
... | [
0.12660470604896545,
0.12294692546129227,
0.12179317325353622,
0.12102421373128891,
0.12007804214954376,
0.1198655515909195,
0.11837328970432281,
0.11825502663850784,
0.11753565818071365,
0.116861492395401,
0.11670596897602081,
0.11645922809839249,
0.11641073226928711,
0.11618348956108093,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,929 | test | CC(C)n1ncc(C(=O)O)c1C1CC1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 659 | 8,884 | 0.15759 | C1CCC(C1)OC(=O)N2CC(C2)C#N | 0.184446 | [
"C1CCC(C1)OC(=O)N2CC(C2)C#N",
"CC1=C(C(=NO1)C=O)N2CCCCC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"C1CCC(CC1)OC(=O)N2CC2C#N",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NN1C(=O)C2CCCO2)C",
"C#CC1C2C1CN(C2)CCNC(=O)O",
"CC1=CC2CN(C1)C(=O)N2OCC=C",
"... | [
0.18444643914699554,
0.18238294124603271,
0.18187560141086578,
0.18133139610290527,
0.18099315464496613,
0.18094778060913086,
0.18087010085582733,
0.18048015236854553,
0.18016766011714935,
0.18004097044467926,
0.1798696368932724,
0.17898935079574585,
0.17894691228866577,
0.1788207143545150... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,930 | test | CC(C)n1ncc(C(=O)O)c1C1CC1 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 444 | 8,884 | 0.130149 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.15661 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=C(C=NN1C2CCCC2)C(=O)O",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CC1=CC(=NN1C2CCCC2)C(=O)O",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CCC1=C(C(=NN1C)C2CC2)C(=O)O",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CC(C1CC1)(C2=CC=NN2C)C(=O)O",
... | [
0.15661033987998962,
0.15439920127391815,
0.15288710594177246,
0.15276473760604858,
0.15217995643615723,
0.15070168673992157,
0.1505022943019867,
0.14922603964805603,
0.1491558998823166,
0.14909985661506653,
0.1485457420349121,
0.14846855401992798,
0.14842791855335236,
0.14823472499847412,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,931 | test | CC(C)n1ncc(C(=O)O)c1C1CC1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 639 | 8,884 | 0.092426 | CC1=NN(C=C1)C(C2CC2)C(=O)OC | 0.123325 | [
"CC1=NN(C=C1)C(C2CC2)C(=O)OC",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"CC1=C(C=NN1C2CCCC2)C(=O)O",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=NN(C=C1)C2CCCC2C(=O)O",
"CC1=CC(=NN1)C2(CCCC2)C(=O)O",
"CC1=C(N2C(CCCC2=N1)C(=O)O)C",
... | [
0.12332513928413391,
0.1201331615447998,
0.11821648478507996,
0.11797197163105011,
0.11711075901985168,
0.11644426733255386,
0.11539284884929657,
0.11471086740493774,
0.11393961310386658,
0.113862045109272,
0.11316654086112976,
0.11311770230531693,
0.11305183172225952,
0.11288590729236603,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,932 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+H-H2O]+ | null | null | 177.10224 | 20 | null | null | 6,505 | 8,884 | 0.098876 | C1=CC=C(C=C1)NC(=O)CNCCO | 0.184808 | [
"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",
"CNCCCOC(=O)C1=CC=NC=C1",
"CCC(=O)NCC1=CC(=NO1)C(=C)C",
"C1=CC=C(C=C1)CC(=O)ONCCN",
"C1=CC... | [
0.18480798602104187,
0.18115991353988647,
0.18093520402908325,
0.17901897430419922,
0.17702695727348328,
0.1753878891468048,
0.17513155937194824,
0.17445123195648193,
0.17327111959457397,
0.17251712083816528,
0.17223641276359558,
0.17202308773994446,
0.17187269032001495,
0.1717920154333114... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,933 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+H-H2O]+ | null | null | 177.10224 | 20 | null | null | 6,205 | 8,884 | 0.10496 | C1=CC=C(C=C1)NC(=O)CNCCO | 0.18104 | [
"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",
"CNCCCOC(=O)C1=CC=NC=C1",
"C1=CC=NC(=C1)C[NH2+]CCCC(=O)[O-]",
"CCC(=O)NCC1=CC(=NO1)C(=C)C",
... | [
0.1810399293899536,
0.17967653274536133,
0.17799462378025055,
0.17625507712364197,
0.17419596016407013,
0.17408210039138794,
0.17373280227184296,
0.17131488025188446,
0.17127294838428497,
0.17123717069625854,
0.17072558403015137,
0.17054162919521332,
0.17016267776489258,
0.1701375246047973... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,934 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+H-H2O]+ | null | null | 177.10224 | 60 | null | null | 4,012 | 8,884 | 0.128812 | CC=C(C)NNC(=O)C1=C(OC=C1)C | 0.17348 | [
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"C1=CC=NC(=C1)CC[NH2+]CCC(=O)[O-]",
"C1=CC=C(C=C1)C(=O)NOCCCN",
"CCOC(=O)C1=CC(=NN1CC=C)C",
"CCNC(=O)C(=CC1=CC1)C(=N)OC",
"C1=CC=NC(=C1)C[NH2+]CCCC(=O)[O-]",
"CCOC(=O)C1=C(C(=NN1C)C)C=C",
"C1=CC(=CN=C1)C[NH2+]CCCC(=O)[O-]",
"CC(=CCN1C(=O)... | [
0.1734796166419983,
0.17090679705142975,
0.16806340217590332,
0.167527437210083,
0.16657264530658722,
0.165775328874588,
0.16577047109603882,
0.16548898816108704,
0.16536521911621094,
0.16518598794937134,
0.16504985094070435,
0.16491758823394775,
0.1647607982158661,
0.16429412364959717,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,935 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+H-H2O]+ | null | null | 177.10224 | 30 | null | null | 6,216 | 8,884 | 0.08683 | C1=CC=C(C=C1)NC(=O)CNCCO | 0.173766 | [
"C1=CC=C(C=C1)NC(=O)CNCCO",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"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=C(C=C1)C(=O)NOCCCN",
"CNCCCOC(=O)C1=CC=NC=C1",
"CCCC(=O)ON(C)C1=CC=NC=C1",
"C1=CC=NC(=C1)C[NH2+]CCCC(=O)[O-]",
... | [
0.1737663447856903,
0.17243444919586182,
0.1703946888446808,
0.16813543438911438,
0.16711661219596863,
0.16663122177124023,
0.1664988100528717,
0.16606557369232178,
0.16549675166606903,
0.16490039229393005,
0.16429723799228668,
0.16409608721733093,
0.16263112425804138,
0.16188064217567444,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,936 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+H-H2O]+ | null | null | 177.10224 | 20 | null | null | 6,722 | 8,884 | 0.1074 | C1=CC=C(C=C1)C(=O)NOCCCN | 0.189935 | [
"C1=CC=C(C=C1)C(=O)NOCCCN",
"C1=CC=C(C=C1)NC(=O)CNCCO",
"C1=CC=C(C=C1)C(=O)NCCCON",
"C1=CC=C(C=C1)CC(=O)ONCCN",
"CC=C(C)NNC(=O)C1=C(OC=C1)C",
"C1=CC=C(C=C1)CC(=O)NOCCN",
"C1=CC=C(C=C1)CC(=O)NCCON",
"CCOCNC(=O)C1=CC=CC(=N1)C",
"CNCCCOC(=O)C1=CC=NC=C1",
"CC=CC(=O)NCCC1=CC(=NO1)C",
"C1=CC=C(C=C1)CO... | [
0.18993525207042694,
0.18926209211349487,
0.18769937753677368,
0.1813679039478302,
0.18136604130268097,
0.18117034435272217,
0.18102647364139557,
0.1800924837589264,
0.17809391021728516,
0.17722338438034058,
0.1771501898765564,
0.17680302262306213,
0.17653077840805054,
0.17645663022994995,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,937 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 3,565 | 8,884 | -0.020917 | C1C2CC3C(C(N2)CC1N3)C(=O)C=O | 0.071877 | [
"C1C2CC3C(C(N2)CC1N3)C(=O)C=O",
"CC12CC3CCCC3(C(=O)N1)C(=O)N2",
"CC12CC3CCCC3(C(=O)N1)NC2=O",
"C1C2C3C=CC(C2C(=O)N1CCN)O3",
"C1C2CC3(CC(C2=O)(CC1C3=O)N)N",
"C1CCC2C(C1)CC(N2C(=O)O)C#N",
"C1CCC2C(C1)NC3C(N2)C(=O)C3=O",
"C1=CC2(C3C(C1O2)C=C(O3)CN)CN",
"C1CC(C(C1)N2C(=O)C3CC3C2=O)N",
"CCC1=NC2C3CCC(C... | [
0.0718766450881958,
0.07165484130382538,
0.06796518713235855,
0.06633738428354263,
0.06619580835103989,
0.06538929790258408,
0.06495176255702972,
0.06370202451944351,
0.06338568031787872,
0.06240494176745415,
0.061957038938999176,
0.061805617064237595,
0.06064247339963913,
0.06050190329551... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,938 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 4,951 | 8,884 | -0.050804 | C1C2CC3C(C(N2)CC1N3)C(=O)C=O | 0.061257 | [
"C1C2CC3C(C(N2)CC1N3)C(=O)C=O",
"CC12CC3CCCC3(C(=O)N1)C(=O)N2",
"C=C1C(O1)N2CCN(CC2)C3C(=C)O3",
"CCC1=NC2C3CCC(C2C(=O)N1)O3",
"C1C2C3C=CC(C2C(=O)N1CCN)O3",
"C1CCC2C(C1)CC(N2C(=O)O)C#N",
"C1C2CC3(CC(C2=O)(CC1C3=O)N)N",
"CC12CC3CCCC3(C(=O)N1)NC2=O",
"CC12CCC(N1)C3C2C(=O)N(C3=O)C",
"C1=CC2(C3C(C1O2)C... | [
0.06125703454017639,
0.05858884006738663,
0.05828240141272545,
0.05817808583378792,
0.057887572795152664,
0.05602124705910683,
0.055256038904190063,
0.05485009402036667,
0.054117053747177124,
0.05251944810152054,
0.05071377009153366,
0.0500403456389904,
0.04925541579723358,
0.0492275618016... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,939 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 8,337 | 8,884 | -0.075386 | C1CCC2C(C1)CC(N2C(=O)O)C#N | 0.034404 | [
"C1CCC2C(C1)CC(N2C(=O)O)C#N",
"C1C2CC3(CC(C2=O)(CC1C3=O)N)N",
"C1CC1C(C(C2=CC=C(N2)C=O)O)N",
"CC1(CC2CCC(C1)N2C(=O)O)C#N",
"C1C2CC3CC(C2N=O)CC1C3N=O",
"C=C1CCC(=C)CC1.C(=N)=O.C(=N)=O",
"CC(C)[N+](=O)[O-].C1C2=CC=CC=C2N1",
"C1C2CC3C(C(N2)CC1N3)C(=O)C=O",
"[HH].CC1=CC=CC=C1C.C(=N)=O.C(=N)=O",
"CC1(C... | [
0.034403905272483826,
0.031651705503463745,
0.02677975408732891,
0.026749180629849434,
0.026006940752267838,
0.025713181123137474,
0.025223251432180405,
0.025148015469312668,
0.024945830926299095,
0.02442247048020363,
0.02202211692929268,
0.021996915340423584,
0.021654359996318817,
0.02088... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,940 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 3,053 | 8,884 | 0.006485 | C1C2CC3C(C(N2)CC1N3)C(=O)C=O | 0.085558 | [
"C1C2CC3C(C(N2)CC1N3)C(=O)C=O",
"CC1(CC2CN(CC2C1)C(=O)O)C#N",
"C1CCC2(C1)CC2C(C#N)NC(=O)O",
"CC12CC3CCCC3(C(=O)N1)C(=O)N2",
"C1CC2CC(N(C2C1)C(=O)O)CC#N",
"C=C1C(O1)N2CCN(CC2)C3C(=C)O3",
"C1CCC2C(C1)CC(N2C(=O)O)C#N",
"C1CC(C(C1)N2C(=O)C3CC3C2=O)N",
"C1CCC2C(C1)NC3C(N2)C(=O)C3=O",
"CC12CCC(N1)C3C2C(... | [
0.08555751293897629,
0.08545345067977905,
0.08443456888198853,
0.08402647078037262,
0.0833050012588501,
0.08239589631557465,
0.0822913646697998,
0.08053065836429596,
0.08024434745311737,
0.08013454079627991,
0.07969340682029724,
0.07934987545013428,
0.07880181074142456,
0.07877123355865479... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,941 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 2,837 | 8,884 | 0.023218 | C1CC2N(CCC=C1)C3C(O2)C=NO3 | 0.089368 | [
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"CC12CCC(N1)C3C2C(=O)N(C3=O)C",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"CC12CC3CCCC3(C(=O)N1)C(=O)N2",
"C1C2CC3CC1CC(C2)C3=N[N+](=O)[O-]",
"CC1=NN(C(=C1)C(C2CC2)C(=O)O)C",
"C1CC2(CCC1N3N2C=CC3)C(=O)O",
"C1CC(NC1)C2=C3COCCC3=NO2",
"C=C1C(O1)N2CCN(CC2)C3C(=C)O3",
"C1CN(CCN1CC2=C... | [
0.08936764299869537,
0.08867156505584717,
0.08371443301439285,
0.0825200229883194,
0.08116309344768524,
0.08097714185714722,
0.0805589109659195,
0.08030195534229279,
0.08018920570611954,
0.0801452100276947,
0.07871703803539276,
0.07869091629981995,
0.07843106985092163,
0.07841339707374573,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,942 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 8,248 | 8,884 | -0.074735 | C1CCC2C(C1)CC(N2C(=O)O)C#N | 0.033581 | [
"C1CCC2C(C1)CC(N2C(=O)O)C#N",
"C1C2CC3(CC(C2=O)(CC1C3=O)N)N",
"C1CC1C(C(C2=CC=C(N2)C=O)O)N",
"C=C1CCC(=C)CC1.C(=N)=O.C(=N)=O",
"CC(C)[N+](=O)[O-].C1C2=CC=CC=C2N1",
"CC1(CC2CCC(C1)N2C(=O)O)C#N",
"C1C2CC3CC(C2N=O)CC1C3N=O",
"C1C2CC3C(C(N2)CC1N3)C(=O)C=O",
"CC1(CC2CN(CC2C1)C(=O)O)C#N",
"CC12CCC(C1)C=... | [
0.033580973744392395,
0.03074473701417446,
0.025702815502882004,
0.02569664642214775,
0.025696132332086563,
0.02563135325908661,
0.02550298348069191,
0.024136310443282127,
0.023450573906302452,
0.022167181596159935,
0.02203485369682312,
0.021402060985565186,
0.020682211965322495,
0.0206338... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,943 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+H]+ | null | null | 195.1128 | 30 | null | null | 3,124 | 8,884 | 0.00087 | CC1(CC2CN(CC2C1)C(=O)O)C#N | 0.081876 | [
"CC1(CC2CN(CC2C1)C(=O)O)C#N",
"C1CCC2(C1)CC2C(C#N)NC(=O)O",
"C1CC2CC(N(C2C1)C(=O)O)CC#N",
"C1CCC2C(C1)CC(N2C(=O)O)C#N",
"C1C2CC3C(C(N2)CC1N3)C(=O)C=O",
"CC12CC3CCCC3(C(=O)N1)C(=O)N2",
"C=C1C(O1)N2CCN(CC2)C3C(=C)O3",
"CC12CCC(N1)C3C2C(=O)N(C3=O)C",
"C1CC(C(C1)N2C(=O)C3CC3C2=O)N",
"C1CCC2C(C1)NC3C(N... | [
0.08187612891197205,
0.08101693540811539,
0.0789070725440979,
0.07865395396947861,
0.07731880992650986,
0.07730790972709656,
0.07552340626716614,
0.07373012602329254,
0.07302466779947281,
0.07301054894924164,
0.07283114641904831,
0.07273244857788086,
0.07271398603916168,
0.0724830701947212... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,944 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 2,863 | 8,884 | 0.015071 | CC12CCC(N1)C3C2C(=O)N(C3=O)C | 0.081742 | [
"CC12CCC(N1)C3C2C(=O)N(C3=O)C",
"C1CC2N(CCC=C1)C3C(O2)C=NO3",
"CC12CC3CCCC3(C(=O)N1)C(=O)N2",
"C1CCOC(C1)N2C3=C(COC3)C=N2",
"C1C2CC3CC1CC(C2)C3=N[N+](=O)[O-]",
"C=C1C(O1)N2CCN(CC2)C3C(=C)O3",
"CC1=NN(C(=C1)C(C2CC2)C(=O)O)C",
"C1CC(C(C1)N2CCCOC2=O)C#N",
"C1CC1C(C2CC2)C3C(=O)NC(=O)N3",
"C1CC2(CCC1N3... | [
0.08174166083335876,
0.07774242758750916,
0.07519018650054932,
0.07367533445358276,
0.07319264858961105,
0.07264024019241333,
0.07262027263641357,
0.07211457937955856,
0.07200056314468384,
0.07180780917406082,
0.07180008292198181,
0.0716467946767807,
0.07066380977630615,
0.0702192410826683... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,945 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+Na]+ | null | null | 217.09475 | 30 | null | null | 8,874 | 8,884 | -0.013152 | CCC1=C(C=CC=[N+]1[O-])CC(=N)CO | 0.093225 | [
"CCC1=C(C=CC=[N+]1[O-])CC(=N)CO",
"C1=CC(=O)C(=CC1=O)NCCCCN",
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"CC1CC(=C(C(N1C=O)C)C#N)OC",
"CC1=C(N(C(=C1)O)CCCCC#N)O",
"CC1(CC(=C(C#N)C(=O)N)CCO1)C",
"CC(C)(C)N1C(=O)C(NC1=O)CC#C",
"C=C(CN1CCC(CC1)C(=O)O)C#N",
"CC1C(C(=O)N(C1=O)CC(C)C#N)C",
"C1=CC(=CC(=C1)N)CNCCC(=O)... | [
0.09322460740804672,
0.08820916712284088,
0.08774976432323456,
0.0869482159614563,
0.08591756224632263,
0.08569279313087463,
0.08493876457214355,
0.08485668897628784,
0.08484150469303131,
0.08440712839365005,
0.08392330259084702,
0.08341033011674881,
0.0831548273563385,
0.08290138840675354... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,946 | test | Cc1cc(C(=O)O)nn1C(C)C1CC1 | [M+Na]+ | null | null | 217.09475 | 30 | null | null | 8,871 | 8,884 | -0.017035 | CC(=CN(C)C)C=C(C#N)C(=O)OC | 0.091631 | [
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"CC(C=C)C(=O)N(C)N(C)C(=O)C#C",
"CCC1=C(C=CC=[N+]1[O-])CC(=N)CO",
"CN(C(=O)CC(=O)N)C(=CC=C)C=C",
"CNC(=O)C(=C)C=C(C=C)C(=O)NC",
"[CH2-][NH+]1CCN(CC1)C(=O)C2=CC=CO2",
"CC(C)(C)C(=O)C=C(C(=O)CC#N)N",
"CC(=CC=C(C=C)C(=O)N)C(=O)NC",
"CC(=CC(=CN(C)C)C#N)C(=O)OC",
"CCCCC(=O... | [
0.0916309803724289,
0.08053864538669586,
0.07986846566200256,
0.07977961003780365,
0.07933535426855087,
0.07832981646060944,
0.07796086370944977,
0.07787881791591644,
0.07736028730869293,
0.0767587274312973,
0.07600720226764679,
0.07551898062229156,
0.07548034191131592,
0.07545189559459686... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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