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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
507,747 | test | CN(C(=O)COc1ccc(Cl)cc1)C1CCS(=O)(=O)C1 | [M+FA]- | null | null | 362.04706 | 15 | null | null | 170 | 1,617 | 0.051111 | COC(=O)C1=C(C=C(C=C1)Cl)S(=O)(=O)N2CCCCC2 | 0.085893 | [
"COC(=O)C1=C(C=C(C=C1)Cl)S(=O)(=O)N2CCCCC2",
"CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=C(C=C2)Cl",
"C1CC(C1)C2CS(=O)(=O)CCN2C(=O)C3=CC=C(O3)Cl",
"CCOC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCC2",
"C1CCC(CC1)S(=O)(=O)NC2=C(C=C(C=C2)Cl)C(=O)O",
"CC1=C(C=C(C=C1Cl)C(=O)OCCC2CC2... | [
0.08589348196983337,
0.08435725420713425,
0.08288557827472687,
0.08096569776535034,
0.07808208465576172,
0.07752779871225357,
0.07740526646375656,
0.07692233473062515,
0.07561540603637695,
0.07512295246124268,
0.07465116679668427,
0.0744968131184578,
0.07425658404827118,
0.0742409825325012... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,748 | test | CN(C(=O)COc1ccc(Cl)cc1)C1CCS(=O)(=O)C1 | [M+FA]- | null | null | 362.04706 | 20 | null | null | 170 | 1,617 | 0.05103 | COC(=O)C1=C(C=C(C=C1)Cl)S(=O)(=O)N2CCCCC2 | 0.085898 | [
"COC(=O)C1=C(C=C(C=C1)Cl)S(=O)(=O)N2CCCCC2",
"CCC(=O)N(C1CS(=O)(=O)CC1O)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)N1CCC(CC1)C(=O)OC2=CC=C(C=C2)Cl",
"C1CC(C1)C2CS(=O)(=O)CCN2C(=O)C3=CC=C(O3)Cl",
"CCOC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCC2",
"C1CCC(CC1)S(=O)(=O)NC2=C(C=C(C=C2)Cl)C(=O)O",
"CC1=C(C=C(C=C1Cl)C(=O)OCCC2CC2... | [
0.08589830994606018,
0.08433946222066879,
0.08282195776700974,
0.08087719231843948,
0.07806913554668427,
0.07747197151184082,
0.07739687711000443,
0.0768394023180008,
0.07554861158132553,
0.07510079443454742,
0.074686698615551,
0.07446767389774323,
0.07433617115020752,
0.07421345263719559,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,749 | test | COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1 | [M-H]- | null | null | 333.07261 | 20 | null | null | 63 | 167 | 0.078803 | CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F | 0.118443 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F",
"CS(=O)(=O)N(CC(=O)N1CCOCC1)C2=C(C=CC=C2F)F",
"COCC(=O)N1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2OC(F)F",
"CS(=O)(=O)N(CC(=O)N1CCOCC1)C2=CC(=C(C=C2)F)F",
"CS(=O)(=O)N1CCN(CC1)C(=O)COC2=C(C=C(C=C2)F)F",
"COCC(=O)N1CCN(CC1)S(=O)... | [
0.11844347417354584,
0.11559180170297623,
0.11227279901504517,
0.11205684393644333,
0.11143799126148224,
0.10995015501976013,
0.10932525992393494,
0.10869746655225754,
0.10769699513912201,
0.10663791745901108,
0.10384853929281235,
0.10327932983636856,
0.10222014039754868,
0.101151183247566... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,750 | test | COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1 | [M-H]- | null | null | 333.07261 | 20 | null | null | 39 | 167 | 0.089503 | COC(=O)N1CCN(CC1)C2=CC=CC=C2S(=O)(=O)C(F)F | 0.124455 | [
"COC(=O)N1CCN(CC1)C2=CC=CC=C2S(=O)(=O)C(F)F",
"CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2OC(F)F",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F",
"CS(=O)(=O)N1CCCC1C(=O)NC2=CC=CC=C2OC(F)F",
"COC1=C(C=C(C=C1)S(=O)(=O)N2CCC(CC2)(F)F)C(=O)N",
"CS(=O)(=O)N(CC(=O)N1CCOCC1)C2=CC(=C(C=C2)F)F",
"CS(=O)(=O)N(CC(=O)N1CCO... | [
0.12445501238107681,
0.11599256843328476,
0.11503689736127853,
0.11393268406391144,
0.10835979133844376,
0.10779575258493423,
0.10750006884336472,
0.10717121511697769,
0.10589033365249634,
0.10473860055208206,
0.10312008112668991,
0.10308147221803665,
0.10228942334651947,
0.102030001580715... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,751 | test | COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1 | [M-H]- | null | null | 333.07261 | 60 | null | null | 67 | 167 | 0.078982 | CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F | 0.118839 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F",
"COCC(=O)N1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)F)F",
"CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2OC(F)F",
"COCC(=O)N1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"CS(=O)(=O)N1CCN(CC1)C(=O)COC2=CC(=C(C=C2)F)F",
"CS(=O)(=O)N1CCCC1C(=O)NC2=CC=CC=C2OC(F)F",
"CS(=O)(=O)N(CC(=O)N1CCOCC... | [
0.11883942782878876,
0.11274166405200958,
0.11235151439905167,
0.11141542345285416,
0.10945415496826172,
0.10891526937484741,
0.1089140921831131,
0.10831150412559509,
0.10788276046514511,
0.10763120651245117,
0.1041099801659584,
0.10372404009103775,
0.10174667835235596,
0.10123773664236069... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,752 | test | COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1 | [M-H]- | null | null | 333.07261 | 20 | null | null | 1 | 167 | 0.100534 | COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1 | 0.100534 | [
"COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1",
"CS(=O)(=O)N1CCCC1C(=O)NC2=CC=CC=C2OC(F)F",
"COC(=O)N1CCN(CC1)C2=CC=CC=C2S(=O)(=O)C(F)F",
"CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2OC(F)F",
"CCOC(=O)N1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F",
"COC(=O)N1CCC(CC1)NS(=O)(=O)C2=... | [
0.10053412616252899,
0.08323359489440918,
0.07793930172920227,
0.07698915898799896,
0.07647739350795746,
0.07646097987890244,
0.07293993979692459,
0.06897494196891785,
0.06782060861587524,
0.06757201999425888,
0.06732967495918274,
0.06651151925325394,
0.06645858287811279,
0.065996035933494... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,753 | test | COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1 | [M-H]- | null | null | 333.07261 | 60 | null | null | 59 | 167 | 0.079205 | CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F | 0.117658 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F",
"CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2OC(F)F",
"COCC(=O)N1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)F)F",
"COCC(=O)N1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"CS(=O)(=O)N1CCCC1C(=O)NC2=CC=CC=C2OC(F)F",
"CS(=O)(=O)N1CCN(CC1)C(=O)COC2=CC(=C(C=C2)F)F",
"CS(=O)(=O)N(CC(=O)N1CCOCC... | [
0.11765800416469574,
0.11178022623062134,
0.1105039119720459,
0.10925565659999847,
0.10797711461782455,
0.10764463245868683,
0.1066218912601471,
0.10644038766622543,
0.10620997101068497,
0.10590675473213196,
0.10203520208597183,
0.10101480036973953,
0.10020336508750916,
0.09881792962551117... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,754 | test | COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1 | [M-H]- | null | null | 333.07261 | 20 | null | null | 1 | 167 | 0.09895 | COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1 | 0.09895 | [
"COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1",
"CS(=O)(=O)N1CCCC1C(=O)NC2=CC=CC=C2OC(F)F",
"COC(=O)N1CCN(CC1)C2=CC=CC=C2S(=O)(=O)C(F)F",
"CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2OC(F)F",
"CCOC(=O)N1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F",
"COC(=O)N1CCC(CC1)NS(=O)(=O)C2=... | [
0.09894987940788269,
0.07989934831857681,
0.07603141665458679,
0.07434409111738205,
0.07359982281923294,
0.07268188893795013,
0.0689985454082489,
0.06676354259252548,
0.0654933825135231,
0.06544448435306549,
0.06490711867809296,
0.0639588013291359,
0.0633506178855896,
0.06169668212532997,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,755 | test | COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1 | [M+H]+ | null | null | 335.08716 | 20 | null | null | 103 | 167 | 0.075029 | CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F | 0.125891 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F",
"CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2OC(F)F",
"CS(=O)(=O)N1CCCC1C(=O)NC2=CC=CC=C2OC(F)F",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=C(C=C2)OC(F)F",
"COCC(=O)N1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)F)F",
"COCC(=O)N1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"C1CC(CN(C1)S(=O)(=O)C2=CC... | [
0.12589100003242493,
0.12176699936389923,
0.11719022691249847,
0.11239132285118103,
0.11218159645795822,
0.11122781038284302,
0.1111668273806572,
0.11095128208398819,
0.11059398204088211,
0.11023888736963272,
0.10941745340824127,
0.10897790640592575,
0.10708688944578171,
0.1069432571530342... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,756 | test | COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1 | [M+H]+ | null | null | 335.08716 | 20 | null | null | 69 | 167 | 0.079978 | CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F | 0.118609 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F",
"CS(=O)(=O)N1CCCC1C(=O)NC2=CC=CC=C2OC(F)F",
"CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2OC(F)F",
"COCC(=O)N1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"COCC(=O)N1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)F)F",
"CS(=O)(=O)N(CC(=O)N1CCOCC1)C2=C(C=CC=C2F)F",
"CS(=O)(=O)N1CCN(CC1)C(=O)CO... | [
0.11860933154821396,
0.11317148804664612,
0.10992863774299622,
0.1081031784415245,
0.10808391124010086,
0.10721206665039062,
0.10594935715198517,
0.10529990494251251,
0.10378788411617279,
0.1036732867360115,
0.1036350280046463,
0.10313677787780762,
0.10309385508298874,
0.10277014225721359,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,757 | test | COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1 | [M+H]+ | null | null | 335.08716 | 60 | null | null | 57 | 167 | 0.075068 | CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F | 0.107291 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F",
"COCC(=O)N1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)F)F",
"COCC(=O)N1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"CS(=O)(=O)N1CCCC1C(=O)NC2=CC=CC=C2OC(F)F",
"C1COCCN1S(=O)(=O)CCNC(=O)C2=CC(=C(C=C2)F)F",
"CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2OC(F)F",
"CS(=O)(=O)N1CCN(CC1)C(=O)CO... | [
0.1072910726070404,
0.10334803909063339,
0.10064609348773956,
0.09942375868558884,
0.0980386808514595,
0.09743490815162659,
0.09662256389856339,
0.09661273658275604,
0.09627221524715424,
0.09514149278402328,
0.09506970643997192,
0.09376753866672516,
0.09365507960319519,
0.09321089088916779... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,758 | test | COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1 | [M+H]+ | null | null | 335.08716 | 30 | null | null | 11 | 167 | 0.084887 | CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F | 0.103033 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F",
"CS(=O)(=O)N1CCCC1C(=O)NC2=CC=CC=C2OC(F)F",
"CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2OC(F)F",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=C(C=C2)OC(F)F",
"COCC(=O)N1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"CS(=O)(=O)N1CCN(CC1)C(=O)COC2=C(C=C(C=C2)F)F",
"CCOC(=O)N1CCN(CC1)S(=O)(=... | [
0.1030329167842865,
0.09984979778528214,
0.09487626701593399,
0.08998970687389374,
0.08918386697769165,
0.08784547448158264,
0.08741077035665512,
0.08618015050888062,
0.08615939319133759,
0.08586633205413818,
0.08488748967647552,
0.08450315147638321,
0.08335510641336441,
0.0828772783279419... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,759 | test | COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1 | [M+H]+ | null | null | 335.08716 | 20 | null | null | 7 | 167 | 0.080892 | CS(=O)(=O)N1CCCC1C(=O)NC2=CC=CC=C2OC(F)F | 0.096149 | [
"CS(=O)(=O)N1CCCC1C(=O)NC2=CC=CC=C2OC(F)F",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2OC(F)F",
"CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2OC(F)F",
"CCOC(=O)N1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=C(C=C2)OC(F)F",
"CS(=O)(=O)N1CCCC1C(=O)NC2=CC=C(C=C2)OC(F)F",
"COc1ncc(S(=O)(=O)NC(=O)C2CC... | [
0.09614859521389008,
0.09601762890815735,
0.09114649146795273,
0.08365132659673691,
0.08320655673742294,
0.08127550780773163,
0.0808916985988617,
0.07894213497638702,
0.07889232039451599,
0.0780959501862526,
0.07805582880973816,
0.07492182403802872,
0.07480138540267944,
0.07463882863521576... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,760 | test | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | [M-H]- | null | null | 346.11325 | 20 | null | null | 1 | 56 | 0.101779 | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | 0.101779 | [
"Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O",
"CC1(COC1)CN2C=C(N=N2)C(=O)N3CC(=O)N(C3)CC(F)(F)F",
"C1=CNC(N1)C(=CC(C2=CNC(=O)NC2=O)N)OCCC(F)(F)F",
"C1CC(N(C1)C(=O)OCC(F)(F)F)C(=O)N2CCCN3C2=NC=N3",
"CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NCCCC(F)(F)F",
"C1C(CC2C1CNC2OC(=O)C(F)(F)F)C(=O)NCC3=NNN=C3",
... | [
0.10177929699420929,
0.10106857866048813,
0.09717900305986404,
0.09223379194736481,
0.0900101512670517,
0.08661659806966782,
0.0817379578948021,
0.078667551279068,
0.07786693423986435,
0.0751342698931694,
0.07387365400791168,
0.07036707550287247,
0.07010430842638016,
0.06844162940979004,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,761 | test | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | [M-H]- | null | null | 346.11325 | 20 | null | null | 1 | 56 | 0.107023 | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | 0.107023 | [
"Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O",
"CC1(COC1)CN2C=C(N=N2)C(=O)N3CC(=O)N(C3)CC(F)(F)F",
"C1CC(N(C1)C(=O)OCC(F)(F)F)C(=O)N2CCCN3C2=NC=N3",
"C1=CNC(N1)C(=CC(C2=CNC(=O)NC2=O)N)OCCC(F)(F)F",
"C1COC(CN1C2=NC=NC3=C2N=CN3CC(CO)O)C(F)(F)F",
"CC1CC(OC1N2C3=NC(=NC=C3N(C2=O)CC(F)(F)F)N)CO",
"C1C... | [
0.10702279955148697,
0.10036013275384903,
0.09592662006616592,
0.09314011037349701,
0.09116704016923904,
0.08956019580364227,
0.08784161508083344,
0.08556842058897018,
0.0847865417599678,
0.0834934413433075,
0.081268809735775,
0.08112432062625885,
0.08097050338983536,
0.07817420363426208,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,762 | test | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | [M-H]- | null | null | 346.11325 | 60 | null | null | 5 | 56 | 0.07739 | C1=CNC(N1)C(=CC(C2=CNC(=O)NC2=O)N)OCCC(F)(F)F | 0.100913 | [
"C1=CNC(N1)C(=CC(C2=CNC(=O)NC2=O)N)OCCC(F)(F)F",
"CC1(COC1)CN2C=C(N=N2)C(=O)N3CC(=O)N(C3)CC(F)(F)F",
"CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NCCCC(F)(F)F",
"CNC(=O)COC(=O)N1CCN(CC1)C2=NC=CC(=N2)C(F)(F)F",
"Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O",
"C1CC(N(C1)C(=O)CNC(=O)C2=NN(C=C2)CC(F)(F)F)C(=O)N... | [
0.10091300308704376,
0.09330537915229797,
0.09240405261516571,
0.08580422401428223,
0.07739035785198212,
0.07725818455219269,
0.07673042267560959,
0.07646791636943817,
0.07495877891778946,
0.07470329105854034,
0.07282671332359314,
0.06960997730493546,
0.06915802508592606,
0.068906791508197... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,763 | test | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | [M-H]- | null | null | 346.11325 | 20 | null | null | 4 | 56 | 0.016545 | C1CC2=NNC(=O)N2CC1C(=O)N3CC(C3)CNC(=O)C(F)(F)F | 0.027955 | [
"C1CC2=NNC(=O)N2CC1C(=O)N3CC(C3)CNC(=O)C(F)(F)F",
"CN1CC(CC1=O)CNC(=O)NC2=CN=CC(=N2)OCC(F)(F)F",
"C1CC(N(C1)C(=O)CNC(=O)C2=NN(C=C2)CC(F)(F)F)C(=O)N",
"Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O",
"C1C(CN(C1=O)CC(F)(F)F)C(=O)NC2=NN(C=C2)CCC(=O)N",
"C1CN(CC1C(=O)O)C(=O)NCCNC2=NC=CC(=N2)C(F)(F)F",
... | [
0.027955301105976105,
0.026099851354956627,
0.02091842330992222,
0.016544915735721588,
0.013651342131197453,
0.012609072029590607,
0.011309042572975159,
0.0109384311363101,
0.010179114528000355,
0.007707897573709488,
0.006657429039478302,
0.006587374955415726,
0.006433659233152866,
0.00545... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,764 | test | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | [M-H]- | null | null | 346.11325 | 45 | null | null | 18 | 56 | 0.063479 | C1=CNC(N1)C(=CC(C2=CNC(=O)NC2=O)N)OCCC(F)(F)F | 0.094021 | [
"C1=CNC(N1)C(=CC(C2=CNC(=O)NC2=O)N)OCCC(F)(F)F",
"CC1(COC1)CN2C=C(N=N2)C(=O)N3CC(=O)N(C3)CC(F)(F)F",
"CNC(=O)COC(=O)N1CCN(CC1)C2=NC=CC(=N2)C(F)(F)F",
"COCC1=CC(=NC=N1)NC(=O)N2CCN(C(=O)C2)CC(F)(F)F",
"CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NCCCC(F)(F)F",
"CN1CC(CC1=O)CNC(=O)NC2=CN=CC(=N2)OCC(F)(F)F",
"C1CC(N... | [
0.09402129054069519,
0.08928712457418442,
0.08904650807380676,
0.08874216675758362,
0.08664173632860184,
0.08380622416734695,
0.08328690379858017,
0.081131212413311,
0.078891322016716,
0.0740320011973381,
0.0727510005235672,
0.0704067274928093,
0.06941349804401398,
0.06857839226722717,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,765 | test | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | [M-H]- | null | null | 346.11325 | 60 | null | null | 5 | 56 | 0.076106 | C1=CNC(N1)C(=CC(C2=CNC(=O)NC2=O)N)OCCC(F)(F)F | 0.092836 | [
"C1=CNC(N1)C(=CC(C2=CNC(=O)NC2=O)N)OCCC(F)(F)F",
"CC1(COC1)CN2C=C(N=N2)C(=O)N3CC(=O)N(C3)CC(F)(F)F",
"CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NCCCC(F)(F)F",
"CNC(=O)COC(=O)N1CCN(CC1)C2=NC=CC(=N2)C(F)(F)F",
"Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CN3CCC(C3)(C(F)(F)F)... | [
0.09283587336540222,
0.08948884904384613,
0.08686622232198715,
0.08116024732589722,
0.07610557973384857,
0.07014812529087067,
0.0698290765285492,
0.06976360082626343,
0.06681624054908752,
0.06677785515785217,
0.0665324255824089,
0.0659397691488266,
0.06189440190792084,
0.06087870895862579,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,766 | test | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | [M-H]- | null | null | 346.11325 | 20 | null | null | 4 | 56 | 0.016545 | C1CC2=NNC(=O)N2CC1C(=O)N3CC(C3)CNC(=O)C(F)(F)F | 0.027955 | [
"C1CC2=NNC(=O)N2CC1C(=O)N3CC(C3)CNC(=O)C(F)(F)F",
"CN1CC(CC1=O)CNC(=O)NC2=CN=CC(=N2)OCC(F)(F)F",
"C1CC(N(C1)C(=O)CNC(=O)C2=NN(C=C2)CC(F)(F)F)C(=O)N",
"Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O",
"C1C(CN(C1=O)CC(F)(F)F)C(=O)NC2=NN(C=C2)CCC(=O)N",
"C1CN(CC1C(=O)O)C(=O)NCCNC2=NC=CC(=N2)C(F)(F)F",
... | [
0.027955301105976105,
0.026099851354956627,
0.02091842330992222,
0.016544915735721588,
0.013651342131197453,
0.012609072029590607,
0.011309042572975159,
0.0109384311363101,
0.010179114528000355,
0.007707897573709488,
0.006657429039478302,
0.006587374955415726,
0.006433659233152866,
0.00545... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,767 | test | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | [M-H]- | null | null | 346.11325 | 45 | null | null | 27 | 56 | 0.059649 | C1=CNC(N1)C(=CC(C2=CNC(=O)NC2=O)N)OCCC(F)(F)F | 0.094681 | [
"C1=CNC(N1)C(=CC(C2=CNC(=O)NC2=O)N)OCCC(F)(F)F",
"COCC1=CC(=NC=N1)NC(=O)N2CCN(C(=O)C2)CC(F)(F)F",
"CNC(=O)COC(=O)N1CCN(CC1)C2=NC=CC(=N2)C(F)(F)F",
"CC1(COC1)CN2C=C(N=N2)C(=O)N3CC(=O)N(C3)CC(F)(F)F",
"CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NCCCC(F)(F)F",
"CN1CC(CC1=O)CNC(=O)NC2=CN=CC(=N2)OCC(F)(F)F",
"C1CC(N... | [
0.09468056261539459,
0.09000606834888458,
0.08951032161712646,
0.08750637620687485,
0.08730475604534149,
0.08496503531932831,
0.08361510187387466,
0.0834387019276619,
0.08024779707193375,
0.0747186690568924,
0.07160085439682007,
0.07067353278398514,
0.06915126740932465,
0.06618548929691315... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,768 | test | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | [M+H]+ | null | null | 348.1278 | 20 | null | null | 23 | 56 | 0.072122 | C1COC(CN1C2=NC=NC3=C2N=CN3CC(CO)O)C(F)(F)F | 0.107069 | [
"C1COC(CN1C2=NC=NC3=C2N=CN3CC(CO)O)C(F)(F)F",
"CC1(COC1)CN2C=C(N=N2)C(=O)N3CC(=O)N(C3)CC(F)(F)F",
"CC1=NOC(=N1)C2(CCN(C2)CC3=NC(=NO3)COC)C(F)(F)F",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CN3CCC(C3)(C(F)(F)F)O",
"C1CN(CCN1C2=NC=C(C=N2)C(F)(F)F)C(=O)CCNC(=O)O",
"C1CC2=NN=C(N2CC1C(F)(F)F)CNC(=O)CN3CCOC3=O",
"CN1C(=... | [
0.10706882178783417,
0.102013498544693,
0.1001380980014801,
0.0937432274222374,
0.08983626216650009,
0.0886482298374176,
0.08839429914951324,
0.08738090842962265,
0.08725541830062866,
0.08664482831954956,
0.08260050415992737,
0.08097383379936218,
0.07878997921943665,
0.0779125839471817,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,769 | test | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | [M+H]+ | null | null | 348.1278 | 20 | null | null | 43 | 56 | 0.036884 | C1C(CC2C1CNC2OC(=O)C(F)(F)F)C(=O)NCC3=NNN=C3 | 0.079853 | [
"C1C(CC2C1CNC2OC(=O)C(F)(F)F)C(=O)NCC3=NNN=C3",
"CC1=NOC(=N1)C2(CCN(C2)CC3=NC(=NO3)COC)C(F)(F)F",
"CC1(COC1)CN2C=C(N=N2)C(=O)N3CC(=O)N(C3)CC(F)(F)F",
"C1CC2=NN=C(N2CC1C(F)(F)F)CNC(=O)CN3CCOC3=O",
"C1CC(N(C1)C(=O)OCC(F)(F)F)C(=O)N2CCCN3C2=NC=N3",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CN3CCC(C3)(C(F)(F)F)O",
"C1C... | [
0.07985326647758484,
0.07648772746324539,
0.07567800581455231,
0.06965553015470505,
0.06781882047653198,
0.06561674177646637,
0.06273448467254639,
0.061228640377521515,
0.060853973031044006,
0.058518387377262115,
0.0577828548848629,
0.057608120143413544,
0.05735906586050987,
0.055479019880... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,770 | test | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | [M+H]+ | null | null | 348.1278 | 60 | null | null | 47 | 56 | 0.019737 | CC1(COC1)CN2C=C(N=N2)C(=O)N3CC(=O)N(C3)CC(F)(F)F | 0.06338 | [
"CC1(COC1)CN2C=C(N=N2)C(=O)N3CC(=O)N(C3)CC(F)(F)F",
"CNC1(CN(CCN1C(=O)O)C2=NC=CC(=N2)C(F)(F)F)CC=O",
"C1CN(CC1C(=O)O)C(=O)NCCNC2=NC=CC(=N2)C(F)(F)F",
"C1C(CC2C1CNC2OC(=O)C(F)(F)F)C(=O)NCC3=NNN=C3",
"COCC1=CC(=NC=N1)NC(=O)N2CCN(C(=O)C2)CC(F)(F)F",
"C1CC2=NNC(=O)N2CC1C(=O)N3CC(C3)CNC(=O)C(F)(F)F",
"CC1=NO... | [
0.06338035315275192,
0.06143004447221756,
0.06138773262500763,
0.05950518697500229,
0.058038074523210526,
0.05781756713986397,
0.05765118449926376,
0.05748067423701286,
0.054374366998672485,
0.054061152040958405,
0.05378751456737518,
0.053027160465717316,
0.05241689085960388,
0.05189976468... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,771 | test | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | [M+H]+ | null | null | 348.1278 | 15 | null | null | 27 | 56 | 0.025823 | C1C(CC2C1CNC2OC(=O)C(F)(F)F)C(=O)NCC3=NNN=C3 | 0.068124 | [
"C1C(CC2C1CNC2OC(=O)C(F)(F)F)C(=O)NCC3=NNN=C3",
"C1CC(N(C1)C(=O)OCC(F)(F)F)C(=O)N2CCCN3C2=NC=N3",
"CC1(COC1)CN2C=C(N=N2)C(=O)N3CC(=O)N(C3)CC(F)(F)F",
"C1CC2=NN=C(N2CC1C(F)(F)F)CNC(=O)CN3CCOC3=O",
"C1CC(N(C1)C(=O)CNC(=O)C2=NN(C=C2)CC(F)(F)F)C(=O)N",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CN3CCC(C3)(C(F)(F)F)O",
"... | [
0.0681241899728775,
0.062007758766412735,
0.058655768632888794,
0.04630659520626068,
0.0452587716281414,
0.043892331421375275,
0.043868280947208405,
0.04309644550085068,
0.0397428423166275,
0.03921724483370781,
0.03846924006938934,
0.03654723986983299,
0.036321818828582764,
0.0353665128350... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,772 | test | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | [M+H]+ | null | null | 348.1278 | 20 | null | null | 32 | 56 | 0.021736 | C1C(CC2C1CNC2OC(=O)C(F)(F)F)C(=O)NCC3=NNN=C3 | 0.063335 | [
"C1C(CC2C1CNC2OC(=O)C(F)(F)F)C(=O)NCC3=NNN=C3",
"CC1(COC1)CN2C=C(N=N2)C(=O)N3CC(=O)N(C3)CC(F)(F)F",
"C1CC(N(C1)C(=O)OCC(F)(F)F)C(=O)N2CCCN3C2=NC=N3",
"COCC1=CC(=NC=N1)NC(=O)N2CCN(C(=O)C2)CC(F)(F)F",
"C1CC(N(C1)C(=O)CNC(=O)C2=NN(C=C2)CC(F)(F)F)C(=O)N",
"C1CN(CC1C(=O)O)C(=O)NCCNC2=NC=CC(=N2)C(F)(F)F",
"CN... | [
0.0633346289396286,
0.05655323341488838,
0.05559590831398964,
0.05063967779278755,
0.044395383447408676,
0.04318945109844208,
0.042044613510370255,
0.040600910782814026,
0.04025398939847946,
0.039757948368787766,
0.03856706619262695,
0.03654821962118149,
0.03603629022836685,
0.035002212971... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,773 | test | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | [M+H]+ | null | null | 348.1278 | 60 | null | null | 47 | 56 | 0.019699 | CC1(COC1)CN2C=C(N=N2)C(=O)N3CC(=O)N(C3)CC(F)(F)F | 0.063351 | [
"CC1(COC1)CN2C=C(N=N2)C(=O)N3CC(=O)N(C3)CC(F)(F)F",
"CNC1(CN(CCN1C(=O)O)C2=NC=CC(=N2)C(F)(F)F)CC=O",
"C1CN(CC1C(=O)O)C(=O)NCCNC2=NC=CC(=N2)C(F)(F)F",
"C1C(CC2C1CNC2OC(=O)C(F)(F)F)C(=O)NCC3=NNN=C3",
"COCC1=CC(=NC=N1)NC(=O)N2CCN(C(=O)C2)CC(F)(F)F",
"C1CC2=NNC(=O)N2CC1C(=O)N3CC(C3)CNC(=O)C(F)(F)F",
"CC1=NO... | [
0.06335121393203735,
0.06142329424619675,
0.06137208268046379,
0.0594935268163681,
0.058020658791065216,
0.05781177431344986,
0.057694122195243835,
0.05746437609195709,
0.054369449615478516,
0.054035484790802,
0.05379447340965271,
0.053003810346126556,
0.05240746587514877,
0.05188064649701... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,774 | test | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | [M+H]+ | null | null | 348.1278 | 15 | null | null | 27 | 56 | 0.025852 | C1C(CC2C1CNC2OC(=O)C(F)(F)F)C(=O)NCC3=NNN=C3 | 0.068127 | [
"C1C(CC2C1CNC2OC(=O)C(F)(F)F)C(=O)NCC3=NNN=C3",
"C1CC(N(C1)C(=O)OCC(F)(F)F)C(=O)N2CCCN3C2=NC=N3",
"CC1(COC1)CN2C=C(N=N2)C(=O)N3CC(=O)N(C3)CC(F)(F)F",
"C1CC2=NN=C(N2CC1C(F)(F)F)CNC(=O)CN3CCOC3=O",
"C1CC(N(C1)C(=O)CNC(=O)C2=NN(C=C2)CC(F)(F)F)C(=O)N",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CN3CCC(C3)(C(F)(F)F)O",
"... | [
0.06812655180692673,
0.062010347843170166,
0.05866674333810806,
0.04630417749285698,
0.04526514559984207,
0.04389403760433197,
0.04386262223124504,
0.043085385113954544,
0.03973784297704697,
0.039214037358760834,
0.03846835345029831,
0.036538418382406235,
0.03632364422082901,
0.03535442054... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,775 | test | Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O | [M+H]+ | null | null | 348.1278 | 20 | null | null | 32 | 56 | 0.021552 | C1C(CC2C1CNC2OC(=O)C(F)(F)F)C(=O)NCC3=NNN=C3 | 0.063029 | [
"C1C(CC2C1CNC2OC(=O)C(F)(F)F)C(=O)NCC3=NNN=C3",
"CC1(COC1)CN2C=C(N=N2)C(=O)N3CC(=O)N(C3)CC(F)(F)F",
"C1CC(N(C1)C(=O)OCC(F)(F)F)C(=O)N2CCCN3C2=NC=N3",
"COCC1=CC(=NC=N1)NC(=O)N2CCN(C(=O)C2)CC(F)(F)F",
"C1CC(N(C1)C(=O)CNC(=O)C2=NN(C=C2)CC(F)(F)F)C(=O)N",
"C1CN(CC1C(=O)O)C(=O)NCCNC2=NC=CC(=N2)C(F)(F)F",
"CN... | [
0.06302934139966965,
0.05635303631424904,
0.055332813411951065,
0.050579771399497986,
0.04439903050661087,
0.04309689253568649,
0.04197859764099121,
0.04054832085967064,
0.0400647297501564,
0.03944151848554611,
0.03844934329390526,
0.036472901701927185,
0.0359250083565712,
0.03482292592525... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,776 | test | CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O | [M+H]+ | null | null | 330.09183 | 20 | null | null | 66 | 113 | 0.050611 | C1CNCCC1C2=CC(=C(C(=C2)F)N3CC(=O)NS3(=O)=O)O | 0.090227 | [
"C1CNCCC1C2=CC(=C(C(=C2)F)N3CC(=O)NS3(=O)=O)O",
"COCCN1C=NN=C1S(=O)(=O)CC2=CC(=C(C=C2)OC)F",
"C1CNCCC1C2=C(C(=C(C=C2)O)N3CC(=O)NS3(=O)=O)F",
"CCN1C(=C(C=N1)S(=O)(=O)NC2=CC(=CC(=C2)OC)OC)F",
"CN1CCC2=CC(=C(C(=C2CC1)F)N3CC(=O)NS3(=O)=O)O",
"CC(C)C1=NOC(=N1)N(C)S(=O)(=O)C2=CC(=C(C=C2)OC)F",
"CN1C=C(C=N1)N(... | [
0.09022731333971024,
0.08999013155698776,
0.08949126303195953,
0.08689142763614655,
0.08605334907770157,
0.08563004434108734,
0.08476202189922333,
0.08444221317768097,
0.08185948431491852,
0.08148390054702759,
0.08076221495866776,
0.07844062149524689,
0.07730649411678314,
0.075866602361202... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,777 | test | CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O | [M+H]+ | null | null | 330.09183 | 20 | null | null | 74 | 113 | 0.065044 | COCCN1C=NN=C1S(=O)(=O)CC2=CC(=C(C=C2)OC)F | 0.109365 | [
"COCCN1C=NN=C1S(=O)(=O)CC2=CC(=C(C=C2)OC)F",
"CCN1C(=C(C=N1)S(=O)(=O)NC2=CC(=CC(=C2)OC)OC)F",
"CN1C=C(C=N1)N(C)S(=O)(=O)C2=C(C=C(C(=C2)OC)OC)F",
"CC(C)C1=NOC(=N1)N(C)S(=O)(=O)C2=CC(=C(C=C2)OC)F",
"C1C2CC(C1C(=O)C2)C(=O)NS(=O)(=O)C3=CN(N=C3)CCF",
"CC1=NC(=NO1)CS(=O)(=O)NC(C)C2=C(C=CC(=C2)F)OC",
"CN1CCC2=... | [
0.10936475545167923,
0.10760600864887238,
0.10681186616420746,
0.10412339866161346,
0.10404131561517715,
0.10147950053215027,
0.09706680476665497,
0.09431979060173035,
0.09381493926048279,
0.09325042366981506,
0.0922287330031395,
0.09218361973762512,
0.09144413471221924,
0.0911946669220924... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,778 | test | CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O | [M+H]+ | null | null | 330.09183 | 60 | null | null | 45 | 113 | 0.052219 | C1CNCCC1C2=CC(=C(C(=C2)F)N3CC(=O)NS3(=O)=O)O | 0.087757 | [
"C1CNCCC1C2=CC(=C(C(=C2)F)N3CC(=O)NS3(=O)=O)O",
"C1CNCCC1C2=C(C(=C(C=C2)O)N3CC(=O)NS3(=O)=O)F",
"C1CC(CNC1)C2=CC(=C(C(=C2)F)N3CC(=O)NS3(=O)=O)O",
"C1COC(CN1)CC2=CC(=C(C(=C2)F)N3CC(=O)NS3=O)O",
"CN1CCC2=CC(=C(C(=C2CC1)F)N3CC(=O)NS3(=O)=O)O",
"CC(C)C1=NOC(=N1)N(C)S(=O)(=O)C2=CC(=C(C=C2)OC)F",
"CN1CC(C1)CC... | [
0.0877569317817688,
0.08562404662370682,
0.0842442438006401,
0.08366038650274277,
0.08332701772451401,
0.07874540239572525,
0.07722921669483185,
0.07662555575370789,
0.07633908838033676,
0.07460472732782364,
0.0739748477935791,
0.0737270936369896,
0.07333235442638397,
0.07322901487350464,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,779 | test | CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O | [M+H]+ | null | null | 330.09183 | 30 | null | null | 79 | 113 | 0.044267 | COCCN1C=NN=C1S(=O)(=O)CC2=CC(=C(C=C2)OC)F | 0.083679 | [
"COCCN1C=NN=C1S(=O)(=O)CC2=CC(=C(C=C2)OC)F",
"CC(C)C1=NOC(=N1)N(C)S(=O)(=O)C2=CC(=C(C=C2)OC)F",
"CCN1C(=C(C=N1)S(=O)(=O)NC2=CC(=CC(=C2)OC)OC)F",
"CC1=NC(=NO1)CS(=O)(=O)NC(C)C2=C(C=CC(=C2)F)OC",
"CN1CCC2=CC(=C(C(=C2CC1)F)N3CC(=O)NS3(=O)=O)O",
"C1C(CN(C1=O)CCNC(=O)C2=CN=CC=C2)CS(=O)(=O)F",
"C1C2CC(C1C(=O)... | [
0.08367893099784851,
0.08361466974020004,
0.08312829583883286,
0.0818747952580452,
0.07983287423849106,
0.07965259253978729,
0.07859833538532257,
0.07859669625759125,
0.07767724990844727,
0.07673956453800201,
0.0753626897931099,
0.07384897768497467,
0.07231905311346054,
0.07157251983880997... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,780 | test | CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O | [M+H]+ | null | null | 330.09183 | 20 | null | null | 82 | 113 | 0.045195 | COCCN1C=NN=C1S(=O)(=O)CC2=CC(=C(C=C2)OC)F | 0.087829 | [
"COCCN1C=NN=C1S(=O)(=O)CC2=CC(=C(C=C2)OC)F",
"CCN1C(=C(C=N1)S(=O)(=O)NC2=CC(=CC(=C2)OC)OC)F",
"C1C2CC(C1C(=O)C2)C(=O)NS(=O)(=O)C3=CN(N=C3)CCF",
"CC(C)C1=NOC(=N1)N(C)S(=O)(=O)C2=CC(=C(C=C2)OC)F",
"CC1=NC(=NO1)CS(=O)(=O)NC(C)C2=C(C=CC(=C2)F)OC",
"CN1C=C(C=N1)N(C)S(=O)(=O)C2=C(C=C(C(=C2)OC)OC)F",
"C1C(CN(C... | [
0.08782880753278732,
0.08709840476512909,
0.08677954971790314,
0.08627612888813019,
0.08450721204280853,
0.08434613049030304,
0.08237062394618988,
0.08042287826538086,
0.07585754245519638,
0.07575556635856628,
0.07564537972211838,
0.07562823593616486,
0.07489245384931564,
0.074118874967098... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,781 | test | Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 | [M-H]- | null | null | 252.10415 | 20 | null | null | 526 | 4,208 | 0.018699 | CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC | 0.068108 | [
"CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC",
"CC1=C2CCC(C(=O)C2C(C=C1F)NC(=O)C)O",
"C.C1C(CN(C1=O)CC2=CC=C(C=C2)F)C(=O)O",
"C1CCN(CC1)C2=C(C=C(C=C2)F)C(C(=O)O)O",
"CCOC(=O)C1=C(C(=CN1)C2CCC(=O)CC2)F",
"C1CCN(CC1)C2=C(C=C(C=C2)C(C(=O)O)O)F",
"C1CNCCC1CC2=CC3=C(C(=C2O)F)OCO3",
"C1CC(CNC1)CC2=C3C(=CC(=C2O)F)OCO... | [
0.06810759007930756,
0.054149553179740906,
0.05349217727780342,
0.049308180809020996,
0.04740627855062485,
0.04609331116080284,
0.04568922147154808,
0.04527885466814041,
0.0452006459236145,
0.04449936002492905,
0.044221214950084686,
0.043999332934617996,
0.042965978384017944,
0.04247310757... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,782 | test | Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 | [M-H]- | null | null | 252.10415 | 20 | null | null | 1,356 | 4,208 | 0.02641 | CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC | 0.081627 | [
"CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC",
"C.C1C(CN(C1=O)CC2=CC=C(C=C2)F)C(=O)O",
"CCOC(=O)C1=C(C(=CN1)C2CCC(=O)CC2)F",
"C1CC(CNC1)CC2=C3C(=CC(=C2O)F)OCO3",
"CC.C1CC1(C(=O)NC2=CC=C(C=C2)F)C(=O)O",
"CC(C)(C)OC(=O)N1CCC2=C1C=CC(=C2F)O",
"C1CCC(CC1)(C2=C3C(=CC(=C2O)F)OCO3)N",
"CC1=C2CCC(C(=O)C2C(C=C1F)NC(=O)... | [
0.0816274955868721,
0.06972972303628922,
0.06832288205623627,
0.0663374811410904,
0.06502784788608551,
0.06434468924999237,
0.06253767758607864,
0.061281073838472366,
0.060996007174253464,
0.06091026961803436,
0.060871671885252,
0.060552600771188736,
0.059880003333091736,
0.059873335063457... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,783 | test | Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 | [M-H]- | null | null | 252.10415 | 60 | null | null | 23 | 4,208 | 0.015026 | CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC | 0.044475 | [
"CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC",
"CC1=C2CCC(C(=O)C2C(C=C1F)NC(=O)C)O",
"C.C1C(CN(C1=O)CC2=CC=C(C=C2)F)C(=O)O",
"C1=CC=C(C(=C1)C(CCOCC(CO)O)C#N)F",
"CC(C)(C)OC(=O)N1C(CC2=C1C=CC=C2F)O",
"C1CCN(CC1)C2=C(C=C(C=C2)F)C(C(=O)O)O",
"C=CCNC(CC(=O)O)C(C1=CC=C(C=C1)F)O",
"CC(=C)N.COC(=O)C(=CO)C1=CC=C(C=C1)... | [
0.044475164264440536,
0.03475920483469963,
0.027378471568226814,
0.02724786475300789,
0.026408864185214043,
0.025483375415205956,
0.025321373715996742,
0.022514507174491882,
0.022142356261610985,
0.021486300975084305,
0.02129921317100525,
0.01926329918205738,
0.01913815550506115,
0.0191114... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,784 | test | Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 | [M-H]- | null | null | 252.10415 | 30 | null | null | 2,091 | 4,208 | 0.028703 | CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC | 0.097969 | [
"CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC",
"C1CC(CNC1)CC2=C3C(=CC(=C2O)F)OCO3",
"C.C1C(CN(C1=O)CC2=CC=C(C=C2)F)C(=O)O",
"C1CCNC(C1)CC2=C3C(=CC(=C2O)F)OCO3",
"C1CC(CNC1)C2=C3C(=CC(=C2O)F)OCCO3",
"C1CCC(CC1)(C2=C3C(=CC(=C2O)F)OCO3)N",
"C1CNCCC1C2=C3C(=CC(=C2O)F)OCCO3",
"C1CNCCC1CC2=CC3=C(C(=C2O)F)OCO3",
"C... | [
0.09796920418739319,
0.09305732697248459,
0.0913286954164505,
0.08711029589176178,
0.08631864935159683,
0.08596846461296082,
0.08516652882099152,
0.08446237444877625,
0.08430331945419312,
0.08355170488357544,
0.08323455601930618,
0.08135668188333511,
0.08070923388004303,
0.0804791450500488... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,785 | test | Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 | [M-H]- | null | null | 252.10415 | 20 | null | null | 2,560 | 4,208 | 0.015611 | COC1CCCCC1OC(=O)C2=CC(=CN=C2)F | 0.115554 | [
"COC1CCCCC1OC(=O)C2=CC(=CN=C2)F",
"COC(=O)C1CCC(CC1)OC2=C(N=CC=C2)F",
"COC1=C(C(=C2C(=C1)OCCO2)C3CCCN3)F",
"C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3",
"C1CC(C(N(C1)C(=O)O)OCC2=CC=CC=C2)F",
"C1CCNC(C1)CC2=C3C(=CC(=C2O)F)OCO3",
"C1CCC(CC1)(C2=C3C(=CC(=C2O)F)OCO3)N",
"COC1=C(C(=C2C(=C1)OCCO2)C3CCNC3)F",
"C1... | [
0.11555373668670654,
0.11363478004932404,
0.11317518353462219,
0.11275921761989594,
0.11243638396263123,
0.11116084456443787,
0.11084071546792984,
0.11050604283809662,
0.10965372622013092,
0.10963016003370285,
0.10928191244602203,
0.10904538631439209,
0.10887126624584198,
0.107873156666755... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,786 | test | CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 | [M-H]- | null | null | 252.10415 | 20 | null | null | 2,411 | 4,208 | 0.066841 | C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3 | 0.119022 | [
"C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3",
"C1CCNC(C1)C2=C3C(=CC(=C2O)F)OCCO3",
"C1CCNC(C1)CC2=C3C(=CC(=C2O)F)OCO3",
"CC1(CCCN1)C2=C3C(=CC(=C2OC)F)OCO3",
"C1CC(C1)(CN)C2=C3C(=CC(=C2O)F)OCCO3",
"COC1C(C(CCN1)OC(=O)C2=CC=CC=C2)F",
"C1CCC(C1)(CN)C2=C3C(=CC(=C2O)F)OCO3",
"C1CC(COC1)C(C(=O)O)NC2=CC=C(C=C2)F",
... | [
0.11902165412902832,
0.11875663697719574,
0.11813221871852875,
0.11682917177677155,
0.11668796837329865,
0.11652303487062454,
0.11615641415119171,
0.11614346504211426,
0.1154496967792511,
0.11508004367351532,
0.11474116146564484,
0.11470797657966614,
0.11441944539546967,
0.1141599863767623... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,787 | test | CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 | [M-H]- | null | null | 252.10415 | 20 | null | null | 2,523 | 4,208 | 0.050591 | CC1(CCCN1)C2=C3C(=CC(=C2OC)F)OCO3 | 0.119696 | [
"CC1(CCCN1)C2=C3C(=CC(=C2OC)F)OCO3",
"C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3",
"CN1CCOC(C1)C(=O)C2=C(C(=CC=C2)OC)F",
"C1C=CC(CC1C(=O)O)NC(=O)C23CC2C(C3)F",
"C1CC(OC1)C(=O)NCCOC2=CC(=CC=C2)F",
"C1CC(COC1)C(C(=O)O)NC2=CC(=CC=C2)F",
"CC1(CCCN1)C2=C3C(=CC(=C2F)OC)OCO3",
"CN1CCOC(C1)C(=O)C2=C(C=CC(=C2)F)OC",
... | [
0.11969614773988724,
0.11899097263813019,
0.1162538081407547,
0.11535419523715973,
0.11527194082736969,
0.11513685435056686,
0.1145823523402214,
0.11448593437671661,
0.11430563777685165,
0.11417879164218903,
0.11385703086853027,
0.1138555109500885,
0.11381353437900543,
0.11364098638296127,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,788 | test | CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 | [M-H]- | null | null | 252.10415 | 60 | null | null | 845 | 4,208 | 0.109431 | COCCCOCCOC1=CC(=C(C=C1)C#N)F | 0.161389 | [
"COCCCOCCOC1=CC(=C(C=C1)C#N)F",
"COCCOCCCOC1=CC(=C(C=C1)C#N)F",
"COCCOCCOCC1=CC(=C(C=C1)F)C#N",
"COCCOCCOCC1=C(C=CC(=C1)F)C#N",
"COCCOCCOCC1=CC(=CC(=C1)F)C#N",
"COCCOCCCOC1=CC(=CC(=C1)C#N)F",
"COCCCOCCOC1=CC(=CC(=C1)C#N)F",
"COCCOCCOCC1=C(C=CC(=C1)C#N)F",
"COCCOCCCOC1=C(C=C(C=C1)F)C#N",
"COCCCOCCO... | [
0.16138917207717896,
0.1613498032093048,
0.15921127796173096,
0.15739518404006958,
0.15698768198490143,
0.15547113120555878,
0.15533506870269775,
0.15485160052776337,
0.15247298777103424,
0.15241405367851257,
0.15231144428253174,
0.15181182324886322,
0.15093928575515747,
0.1492006331682205... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,789 | test | CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 | [M-H]- | null | null | 252.10415 | 30 | null | null | 2,386 | 4,208 | 0.072266 | C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3 | 0.125451 | [
"C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3",
"CC1(CCCN1)C2=C3C(=CC(=C2OC)F)OCO3",
"C1CN(CCOC1)CC2=CC(=C(C=C2)F)C(=O)O",
"COC1C(C(CCN1)OC(=O)C2=CC=CC=C2)F",
"C1CCNC(C1)C2=C3C(=CC(=C2O)F)OCCO3",
"C1CCNC(C1)CC2=C3C(=CC(=C2O)F)OCO3",
"COC1CCN(C1)CC2=CC(=C(C=C2)F)C(=O)O",
"C1CC(COC1)C(C(=O)O)NC2=CC=CC=C2F",
"C... | [
0.12545090913772583,
0.12364073097705841,
0.12354819476604462,
0.12347832322120667,
0.12344186007976532,
0.12337978184223175,
0.12278132140636444,
0.12238700687885284,
0.12210999429225922,
0.12193953990936279,
0.1218649297952652,
0.12136854231357574,
0.12127722799777985,
0.1212430521845817... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,790 | test | CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 | [M-H]- | null | null | 252.10415 | 20 | null | null | 2,543 | 4,208 | 0.026535 | C1C=CC(CC1C(=O)O)NC(=O)C23CC2C(C3)F | 0.106181 | [
"C1C=CC(CC1C(=O)O)NC(=O)C23CC2C(C3)F",
"C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3",
"CC1(CCCN1)C2=C3C(=CC(=C2OC)F)OCO3",
"COC1=C(C(=C2C(=C1)OCO2)C3(CCC3)CN)F",
"C1CC(C(N(C1)C(=O)O)OCC2=CC=CC=C2)F",
"C1COC2(CCOC2)CC1OC3=C(N=CC=C3)F",
"C1CC(C(C(C1)F)O)NOC(=O)C2=CC=CC=C2",
"C1CCN(CC(C1)(C2=CC=C(C=C2)F)O)C(=O)O... | [
0.10618050396442413,
0.10201385617256165,
0.10151881724596024,
0.10149678587913513,
0.10114365816116333,
0.10099948942661285,
0.10065557807683945,
0.10023991763591766,
0.10017946362495422,
0.10002842545509338,
0.09976451098918915,
0.09950093924999237,
0.09947183728218079,
0.099436111748218... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,791 | test | CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 | [M-H]- | null | null | 252.10415 | 45 | null | null | 214 | 4,208 | 0.102624 | C1CC(OC1)CNC(=O)COC2=CC(=CC=C2)F | 0.11997 | [
"C1CC(OC1)CNC(=O)COC2=CC(=CC=C2)F",
"COCCOCCCOC1=CC(=C(C=C1)C#N)F",
"COCCCOCCOC1=CC(=C(C=C1)C#N)F",
"COCCOCCOCC1=C(C=CC(=C1)F)C#N",
"COCCOCCOCC1=CC(=C(C=C1)F)C#N",
"COC1CCN(C1)C(=O)C2=CC(=C(C=C2)F)OC",
"CC1(COC1)CNC(=O)C2=CC(=C(C=C2)OC)F",
"COCCOCCOCC1=C(C=CC(=C1)C#N)F",
"CC1(COC1)CNC(=O)C2=CC(=C(C=... | [
0.1199696809053421,
0.11969059705734253,
0.11963559687137604,
0.11933121085166931,
0.11864318698644638,
0.11834859848022461,
0.11801104247570038,
0.11787004768848419,
0.11755111813545227,
0.11746066808700562,
0.11723562330007553,
0.11668109893798828,
0.11636853218078613,
0.1162587329745292... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,792 | test | CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 | [M-H]- | null | null | 252.10415 | 60 | null | null | 842 | 4,208 | 0.109408 | COCCCOCCOC1=CC(=C(C=C1)C#N)F | 0.161401 | [
"COCCCOCCOC1=CC(=C(C=C1)C#N)F",
"COCCOCCCOC1=CC(=C(C=C1)C#N)F",
"COCCOCCOCC1=CC(=C(C=C1)F)C#N",
"COCCOCCOCC1=C(C=CC(=C1)F)C#N",
"COCCOCCOCC1=CC(=CC(=C1)F)C#N",
"COCCOCCCOC1=CC(=CC(=C1)C#N)F",
"COCCCOCCOC1=CC(=CC(=C1)C#N)F",
"COCCOCCOCC1=C(C=CC(=C1)C#N)F",
"COCCOCCCOC1=C(C=C(C=C1)F)C#N",
"COCCCOCCO... | [
0.16140088438987732,
0.1613621711730957,
0.15923073887825012,
0.15741240978240967,
0.15700536966323853,
0.1554836630821228,
0.15534725785255432,
0.1548653542995453,
0.15249177813529968,
0.1524326503276825,
0.15232563018798828,
0.15182539820671082,
0.15095196664333344,
0.14913156628608704,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,793 | test | CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 | [M-H]- | null | null | 252.10415 | 20 | null | null | 2,543 | 4,208 | 0.025746 | C1C=CC(CC1C(=O)O)NC(=O)C23CC2C(C3)F | 0.106176 | [
"C1C=CC(CC1C(=O)O)NC(=O)C23CC2C(C3)F",
"C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3",
"CC1(CCCN1)C2=C3C(=CC(=C2OC)F)OCO3",
"COC1=C(C(=C2C(=C1)OCO2)C3(CCC3)CN)F",
"C1CC(C(N(C1)C(=O)O)OCC2=CC=CC=C2)F",
"C1COC2(CCOC2)CC1OC3=C(N=CC=C3)F",
"CC(C1(CC1)C2=C3C(=CC(=C2OC)F)OCO3)N",
"CC(C1(CC1)C2=C3C(=CC(=C2F)OC)OCO3)N... | [
0.10617563128471375,
0.1019129604101181,
0.10167087614536285,
0.10142062604427338,
0.10101096332073212,
0.10093581676483154,
0.10062317550182343,
0.10014773160219193,
0.10013376176357269,
0.10001152008771896,
0.0999542847275734,
0.09925730526447296,
0.09921921789646149,
0.09909848123788834... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,794 | test | CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1 | [M-H]- | null | null | 252.10415 | 20 | null | null | 2 | 4,208 | 0.138554 | CC.COC1=C(C=C2C(=C1)C(=CNC2=O)OC)F | 0.139926 | [
"CC.COC1=C(C=C2C(=C1)C(=CNC2=O)OC)F",
"CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1",
"CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC",
"C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O",
"C1COCCN1CCOC2=C(C=CC(=C2)F)C=O",
"CCNCC1=CC(=C(C=C1)OC2CCOC2=O)F",
"CC1(COC(=N1)C2=CC(=C(C=C2F)OC)OC)C",
"CC1(CN(C(=O)CO1)CC2=CC=CC=C2F)CO",
"C1C(CO1)(C... | [
0.13992571830749512,
0.138554185628891,
0.13667237758636475,
0.13386410474777222,
0.1319950520992279,
0.12941747903823853,
0.12924201786518097,
0.1271512508392334,
0.12708845734596252,
0.12695471942424774,
0.12634068727493286,
0.12565135955810547,
0.12522673606872559,
0.1231650710105896,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,795 | test | CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1 | [M-H]- | null | null | 252.10415 | 20 | null | null | 460 | 4,208 | 0.109425 | CC1(COC(=N1)C2=CC(=C(C=C2F)OC)OC)C | 0.133315 | [
"CC1(COC(=N1)C2=CC(=C(C=C2F)OC)OC)C",
"CCNCC1=CC(=C(C=C1)OC2CCOC2=O)F",
"CN1CCOC(C1)C(=O)C2=C(C(=CC=C2)OC)F",
"CC1CC(C(=O)CN1C2=CC(=CC(=C2)F)OC)O",
"CN1CCOC(C1)C(=O)C2=CC(=C(C=C2)OC)F",
"CC(C1=CC(=C(C=C1)OC)F)(C(=O)O)NC2CC2",
"CC(C(C1CC1)C2=CC(=NC=C2)OC)(C(=O)O)F",
"C1CC(=O)N(C2=C1C=CC(=C2)F)CCOCCO",
... | [
0.13331519067287445,
0.1332789808511734,
0.13019222021102905,
0.12976810336112976,
0.12961064279079437,
0.12875986099243164,
0.12767721712589264,
0.12611371278762817,
0.1257433444261551,
0.12561362981796265,
0.1250830441713333,
0.1249142661690712,
0.12425141781568527,
0.1236652061343193,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,796 | test | CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1 | [M-H]- | null | null | 252.10415 | 60 | null | null | 6 | 4,208 | 0.119977 | C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O | 0.131162 | [
"C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O",
"C1C(CO1)(CNCCC2=CC=C(C=C2)F)C(=O)O",
"C1C(CO1)(CNCCC2=CC(=CC=C2)F)C(=O)O",
"C1C(CO1)(CNCCC2=CC=CC=C2F)C(=O)O",
"CC1(COC(=N1)C2=CC(=C(C=C2F)OC)OC)C",
"CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1",
"C1COC(OC1)CCNC(=O)C2=CC=CC=C2F",
"CC1(COC(=O)NC1C2=CC(=C(C=C2)F)OC)C",
"CCNCC1... | [
0.131161630153656,
0.12226065993309021,
0.12175403535366058,
0.12139491736888885,
0.1205764189362526,
0.11997656524181366,
0.11455869674682617,
0.11442097276449203,
0.11425319314002991,
0.11424097418785095,
0.11406093090772629,
0.11252701282501221,
0.11182071268558502,
0.11142431199550629,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,797 | test | CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1 | [M-H]- | null | null | 252.10415 | 20 | null | null | 1,916 | 4,208 | -0.032898 | C1=CC(=NC=C1OCCCCCF)C=CC(=O)O | 0.018508 | [
"C1=CC(=NC=C1OCCCCCF)C=CC(=O)O",
"C1=CC=C(C(=C1)CCC(=O)NCCCC(=O)O)F",
"C1=CC=C(C(=C1)C=CC(=O)NCCOCCO)F",
"C1=CC=C(C(=C1)COC(=O)CCC(=O)CN)CF",
"CCN(CCC(=O)O)C(=O)C1=CC(=C(C=C1)C)F",
"C1=CC=C(C(=C1)CCNC(=O)CCCC(=O)O)F",
"CCN(CCC(=O)O)C(=O)C1=CC(=C(C=C1)F)C",
"C1=CC(=CC=C1C=CC(=O)NCCOCCO)F",
"CCN(CCC(=... | [
0.018508072942495346,
0.010849526152014732,
0.010732350870966911,
0.009896918199956417,
0.00981225073337555,
0.009709632024168968,
0.009511305019259453,
0.009030094370245934,
0.008541152812540531,
0.008522121235728264,
0.007363405078649521,
0.007312502712011337,
0.006905520334839821,
0.006... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,798 | test | CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1 | [M-H]- | null | null | 252.10415 | 60 | null | null | 3 | 4,208 | 0.11781 | C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O | 0.126535 | [
"C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O",
"C1C(CO1)(CNCCC2=CC=C(C=C2)F)C(=O)O",
"CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1",
"C1C(CO1)(CNCCC2=CC(=CC=C2)F)C(=O)O",
"C1C(CO1)(CNCCC2=CC=CC=C2F)C(=O)O",
"CC1(COC(=N1)C2=CC(=C(C=C2F)OC)OC)C",
"C1COC(OC1)CCNC(=O)C2=CC=CC=C2F",
"CC1(COC(=O)NC1C2=CC(=C(C=C2)F)OC)C",
"COC1C(... | [
0.12653467059135437,
0.11797632277011871,
0.11780966818332672,
0.11764947324991226,
0.11684635281562805,
0.11573269218206406,
0.11146184802055359,
0.11040385812520981,
0.10980889946222305,
0.10916565358638763,
0.1087806224822998,
0.10809914767742157,
0.10789260268211365,
0.1075960248708725... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,799 | test | CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 | [M+H]+ | null | null | 254.1187 | 20 | null | null | 1,517 | 4,208 | 0.101977 | C1COCCN1CCOC2=C(C=CC(=C2)F)C=O | 0.144662 | [
"C1COCCN1CCOC2=C(C=CC(=C2)F)C=O",
"C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O",
"CC1(COC(=N1)C2=CC(=C(C=C2F)OC)OC)C",
"COC1C(C(CCN1)OC(=O)C2=CC=CC=C2)F",
"C1CC(COC1)C(C(=O)O)NC2=CC=CC=C2F",
"CC1CC(C(=O)CN1C2=CC(=CC(=C2)F)OC)O",
"COC(=O)CCNCC1CC2=C(O1)C=CC(=C2)F",
"C1CC(COC1)CNC(=O)C2=C(C(=CC=C2)F)O",
"C1COC(O... | [
0.14466232061386108,
0.14041295647621155,
0.14040344953536987,
0.13803113996982574,
0.13750728964805603,
0.13738836348056793,
0.13720566034317017,
0.13704097270965576,
0.13699772953987122,
0.13687075674533844,
0.13682259619235992,
0.13657113909721375,
0.13614661991596222,
0.136015415191650... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,800 | test | CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 | [M+H]+ | null | null | 254.1187 | 20 | null | null | 2,055 | 4,208 | 0.093333 | C1CC(OC1)C(=O)NCCOC2=CC(=CC=C2)F | 0.139664 | [
"C1CC(OC1)C(=O)NCCOC2=CC(=CC=C2)F",
"CC1(COC(=N1)C2=CC(=C(C=C2F)OC)OC)C",
"C1COCCN1CCOC2=C(C=CC(=C2)F)C=O",
"C1COCCN(C1=O)CCOC2=CC=C(C=C2)F",
"C1COC(OC1)CCNC(=O)C2=CC=CC=C2F",
"C1COC(OC1)CCNC(=O)C2=CC(=CC=C2)F",
"C1CC(CCOC1)(C(=O)O)NC2=CC(=CC=C2)F",
"COC1C(C(CCN1)OC(=O)C2=CC=CC=C2)F",
"C1C(OC2=C1C=C... | [
0.13966389000415802,
0.1394573152065277,
0.13840509951114655,
0.13815808296203613,
0.13761121034622192,
0.13746656477451324,
0.13666486740112305,
0.13582843542099,
0.13580945134162903,
0.13568449020385742,
0.13542109727859497,
0.13530221581459045,
0.1352345198392868,
0.13512855768203735,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,801 | test | CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 | [M+H]+ | null | null | 254.1187 | 60 | null | null | 334 | 4,208 | 0.096099 | COCCOCCCOC1=CC(=C(C=C1)C#N)F | 0.13928 | [
"COCCOCCCOC1=CC(=C(C=C1)C#N)F",
"COCCCOCCOC1=CC(=C(C=C1)C#N)F",
"COCCOCCOCC1=CC(=C(C=C1)F)C#N",
"COCCOCCOCC1=C(C=CC(=C1)F)C#N",
"COCCOCCOCC1=CC(=CC(=C1)F)C#N",
"COCCOCCCOC1=CC(=CC(=C1)C#N)F",
"COCCCOCCOC1=CC(=CC(=C1)C#N)F",
"COCCOCCOCC1=C(C=CC(=C1)C#N)F",
"COCCOCCCOC1=C(C=C(C=C1)C#N)F",
"COCCOCCCO... | [
0.13927984237670898,
0.13912159204483032,
0.13745298981666565,
0.13596074283123016,
0.1342869997024536,
0.13387863337993622,
0.1336658000946045,
0.13345956802368164,
0.12941336631774902,
0.12929028272628784,
0.12925435602664948,
0.12903128564357758,
0.12815538048744202,
0.12767677009105682... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,802 | test | CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 | [M+H]+ | null | null | 254.1187 | 15 | null | null | 2,221 | 4,208 | 0.084301 | CC1(COC(=N1)C2=CC(=C(C=C2F)OC)OC)C | 0.133813 | [
"CC1(COC(=N1)C2=CC(=C(C=C2F)OC)OC)C",
"CC(C1=CC(=C(C=C1)OC)F)(C(=O)O)NC2CC2",
"C1COCCN(C1=O)CCOC2=CC=C(C=C2)F",
"C1CC(CCOC1)(C(=O)O)NC2=CC(=CC=C2)F",
"C1CC(OC1)C(=O)NCCOC2=CC(=CC=C2)F",
"CC1(CCCN1)C2=C3C(=CC(=C2OC)F)OCO3",
"C1COC(OC1)CCNC(=O)C2=CC(=CC=C2)F",
"CC(C1=CC(=C(C=C1)OC)F)NC2CCOC2=O",
"C1CO... | [
0.13381323218345642,
0.13312481343746185,
0.13209828734397888,
0.13115434348583221,
0.13114848732948303,
0.13075454533100128,
0.1307155340909958,
0.13060569763183594,
0.13024330139160156,
0.12930971384048462,
0.12868550419807434,
0.12856698036193848,
0.1275511533021927,
0.12754952907562256... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,803 | test | CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 | [M+H]+ | null | null | 254.1187 | 20 | null | null | 1,535 | 4,208 | 0.101191 | CC1(COC(=N1)C2=CC(=C(C=C2F)OC)OC)C | 0.138675 | [
"CC1(COC(=N1)C2=CC(=C(C=C2F)OC)OC)C",
"C1CC(OC1)C(=O)NCCOC2=CC(=CC=C2)F",
"C1COCCN(C1=O)CCOC2=CC=C(C=C2)F",
"C1COCCN1CCOC2=C(C=CC(=C2)F)C=O",
"C1COC(OC1)CCNC(=O)C2=CC=CC=C2F",
"CC1(COC(=O)NC1C2=CC(=C(C=C2)F)OC)C",
"C1CC(COC1)CNC(=O)C2=C(C(=CC=C2)F)O",
"C1COC(OC1)CCNC(=O)C2=CC(=CC=C2)F",
"CC1CC(C(=O)... | [
0.1386747807264328,
0.13635790348052979,
0.13609549403190613,
0.1360715627670288,
0.13602349162101746,
0.13563893735408783,
0.1351894736289978,
0.13517218828201294,
0.1348477005958557,
0.13437534868717194,
0.13426193594932556,
0.134107768535614,
0.1339242160320282,
0.13377033174037933,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,804 | test | Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 | [M+H-H2O]+ | null | null | 236.10814 | 15 | null | null | 1,762 | 4,208 | 0.079073 | C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O | 0.140835 | [
"C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O",
"C1C(CO1)(CNCCC2=CC=CC=C2F)C(=O)O",
"C1C(CO1)(CNCCC2=CC=C(C=C2)F)C(=O)O",
"C1C(CO1)(CNCCC2=CC(=CC=C2)F)C(=O)O",
"COC1C(C(CCN1)OC(=O)C2=CC=CC=C2)F",
"CC1(COC(=N1)C2=CC(=C(C=C2F)OC)OC)C",
"C1CC(COC1)C(C(=O)O)NC2=CC=CC=C2F",
"C1COCCN1CCOC2=C(C=CC(=C2)F)C=O",
"CC.COC1... | [
0.1408354938030243,
0.12615561485290527,
0.12457405030727386,
0.12411371618509293,
0.12326036393642426,
0.12092968821525574,
0.11956320703029633,
0.11639317870140076,
0.1160893514752388,
0.11559924483299255,
0.11524887382984161,
0.11510656774044037,
0.11494728922843933,
0.11479242146015167... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,805 | test | Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 | [M+H-H2O]+ | null | null | 236.10814 | 15 | null | null | 1,304 | 4,208 | 0.077716 | CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC | 0.12188 | [
"CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC",
"C1COCCN1CCOC2=C(C=CC(=C2)F)C=O",
"CC.COC1=C(C=C2C(=C1)C(=CNC2=O)OC)F",
"C1C(CO1)(CNCCC2=CC=C(C=C2)F)C(=O)O",
"C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O",
"C1C(CO1)(CNCCC2=CC=CC=C2F)C(=O)O",
"COC1C(C(CCN1)OC(=O)C2=CC=CC=C2)F",
"C1CC(COC1)C(C(=O)O)NC2=CC=CC=C2F",
"CC1(COC... | [
0.1218797042965889,
0.11596700549125671,
0.11438597738742828,
0.11169605702161789,
0.11103000491857529,
0.11088348925113678,
0.10996492207050323,
0.10948565602302551,
0.10871440917253494,
0.10865947604179382,
0.10834839195013046,
0.10829119384288788,
0.10814077407121658,
0.1080204993486404... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,806 | test | Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 | [M+H-H2O]+ | null | null | 236.10814 | 60 | null | null | 21 | 4,208 | 0.105265 | COCCOCCOCC1=C(C=CC(=C1)F)C#N | 0.126156 | [
"COCCOCCOCC1=C(C=CC(=C1)F)C#N",
"COCCOCCOCC1=CC(=C(C=C1)F)C#N",
"COCCOCCOCC1=C(C=CC(=C1)C#N)F",
"COCCOCCCOC1=CC(=C(C=C1)C#N)F",
"COCCCOCCOC1=C(C=C(C=C1)F)C#N",
"COCCCOCCOC1=CC(=C(C=C1)C#N)F",
"COCCOCCCOC1=C(C=C(C=C1)F)C#N",
"COCCOCCOCC1=C(C=C(C=C1)C#N)F",
"COCCOCCCOC1=C(C=C(C=C1)C#N)F",
"COCCCOCCO... | [
0.12615567445755005,
0.12343680113554001,
0.12291359901428223,
0.12276113033294678,
0.12274491786956787,
0.12257634103298187,
0.12243087589740753,
0.12146566063165665,
0.1210368201136589,
0.12097617983818054,
0.11810299009084702,
0.11719021946191788,
0.11478640139102936,
0.1146662682294845... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,807 | test | Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 | [M+H-H2O]+ | null | null | 236.10814 | 20 | null | null | 21 | 4,208 | 0.072538 | CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC | 0.097723 | [
"CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC",
"COCCOCCOCC1=C(C=CC(=C1)F)C#N",
"COCCOCCOCC1=C(C=CC(=C1)C#N)F",
"COCCOCCCOC1=CC(=C(C=C1)C#N)F",
"COCCOCCOCC1=CC(=C(C=C1)F)C#N",
"COCCCOCCOC1=CC(=C(C=C1)C#N)F",
"C1=CC=C(C=C1)COC(=O)NCC(=CCCO)F",
"CC.COC1=C(C=C2C(=C1)C(=CNC2=O)OC)F",
"COCCOCCOCC1=CC(=CC(=C1)F)C#N... | [
0.09772288799285889,
0.08255460858345032,
0.08093854039907455,
0.07960601150989532,
0.07955867052078247,
0.07927486300468445,
0.07846872508525848,
0.07730664312839508,
0.07717309892177582,
0.07706388831138611,
0.07700645923614502,
0.07677638530731201,
0.07627494633197784,
0.075787559151649... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,808 | test | Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 | [M+H-H2O]+ | null | null | 236.10814 | 15 | null | null | 1,093 | 4,208 | 0.073935 | CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC | 0.109502 | [
"CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC",
"COCCONC(=O)C1(CC1)C2=CC=C(C=C2)F",
"C1COCCN1CCOC2=C(C=CC(=C2)F)C=O",
"COC1C(C(CCN1)OC(=O)C2=CC=CC=C2)F",
"C1CC(COC1)C(C(=O)O)NC2=CC=CC=C2F",
"C1C(CO1)(CNCCC2=CC=C(C=C2)F)C(=O)O",
"CC1(COCN1C(=O)COC2=CC=CC=C2F)C",
"C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O",
"C1CC(OC1)CN... | [
0.109502412378788,
0.1077827736735344,
0.10449714958667755,
0.10234826803207397,
0.10120836645364761,
0.10114340484142303,
0.10077020525932312,
0.1007307693362236,
0.09970884770154953,
0.09956009685993195,
0.09936167299747467,
0.09918665885925293,
0.09873155504465103,
0.0985092967748642,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,809 | test | Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 | [M+H]+ | null | null | 254.1187 | 20 | null | null | 2,425 | 4,208 | 0.060685 | C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O | 0.138126 | [
"C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O",
"COC1C(C(CCN1)OC(=O)C2=CC=CC=C2)F",
"CC1(CCCN1)C2=C3C(=CC(=C2OC)F)OCO3",
"C1C(CO1)(CNCCC2=CC=CC=C2F)C(=O)O",
"C1CC(COC1)C(C(=O)O)NC2=CC=CC=C2F",
"C1CCNC(C1)C2=C3C(=CC(=C2O)F)OCCO3",
"CC1(COC(=N1)C2=CC(=C(C=C2F)OC)OC)C",
"C1COC(OC1)CCNC(=O)C2=CC=CC=C2F",
"C1C(CO1)(... | [
0.13812625408172607,
0.1243615671992302,
0.12371444702148438,
0.12006653845310211,
0.11942128837108612,
0.1192593052983284,
0.11894349008798599,
0.1187245100736618,
0.11866163462400436,
0.1186123639345169,
0.11823555827140808,
0.11767983436584473,
0.11729693412780762,
0.11721353232860565,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,810 | test | Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 | [M+H]+ | null | null | 254.1187 | 20 | null | null | 2,466 | 4,208 | 0.050625 | C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O | 0.129205 | [
"C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O",
"CC1(CCCN1)C2=C3C(=CC(=C2OC)F)OCO3",
"COC1C(C(CCN1)OC(=O)C2=CC=CC=C2)F",
"C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3",
"C1CCNC(C1)C2=C3C(=CC(=C2O)F)OCCO3",
"C1CCNC(C1)CC2=C3C(=CC(=C2O)F)OCO3",
"C1CC(CCOC1)(C(=O)O)NC2=CC(=CC=C2)F",
"C1CC(COC1)C(C(=O)O)NC2=CC=CC=C2F",
"C1C... | [
0.12920472025871277,
0.11837004125118256,
0.11747311055660248,
0.11494912952184677,
0.11354765295982361,
0.11277548968791962,
0.11272169649600983,
0.11199080944061279,
0.11106549203395844,
0.1109643504023552,
0.11084037274122238,
0.11053821444511414,
0.1103348582983017,
0.11027221381664276... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,811 | test | Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 | [M+H]+ | null | null | 254.1187 | 60 | null | null | 2,281 | 4,208 | 0.054919 | C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O | 0.134127 | [
"C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O",
"COC1C(C(CCN1)OC(=O)C2=CC=CC=C2)F",
"CC1(CCCN1)C2=C3C(=CC(=C2OC)F)OCO3",
"C1C(CO1)(CNCCC2=CC=CC=C2F)C(=O)O",
"C1C(CO1)(CNCCC2=CC(=CC=C2)F)C(=O)O",
"C1COC(OC1)CCNC(=O)C2=CC=CC=C2F",
"C1CC(CCOC1)(C(=O)O)NC2=CC=CC=C2F",
"C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3",
"C1COCCC... | [
0.13412702083587646,
0.11162924021482468,
0.10961559414863586,
0.10960090160369873,
0.10854049026966095,
0.10785971581935883,
0.10724004358053207,
0.10706198215484619,
0.1069384515285492,
0.10656990855932236,
0.10632099956274033,
0.10544735193252563,
0.10506030917167664,
0.1048813834786415... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,812 | test | Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 | [M+H]+ | null | null | 254.1187 | 15 | null | null | 2,510 | 4,208 | 0.051778 | C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3 | 0.119902 | [
"C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3",
"C1CCNC(C1)CC2=C3C(=CC(=C2O)F)OCO3",
"CC1(CCCN1)C2=C3C(=CC(=C2OC)F)OCO3",
"COC1C(C(CCN1)OC(=O)C2=CC=CC=C2)F",
"C1CCNC(C1)C2=C3C(=CC(=C2O)F)OCCO3",
"C1CC(COC1)C(C(=O)O)NC2=CC=C(C=C2)F",
"C1CC(COC1)C(C(=O)O)NC2=CC=CC=C2F",
"C1CN(CCOC1)CC2=CC(=C(C=C2)F)C(=O)O",
"C... | [
0.11990151554346085,
0.11661958694458008,
0.11608842760324478,
0.11497992277145386,
0.11487884819507599,
0.11380793154239655,
0.11331597715616226,
0.11314918100833893,
0.1126425489783287,
0.11259390413761139,
0.11258495599031448,
0.11250618100166321,
0.11238092184066772,
0.1115855574607849... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,813 | test | Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 | [M+H]+ | null | null | 254.1187 | 20 | null | null | 2,301 | 4,208 | 0.067173 | C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O | 0.1226 | [
"C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O",
"COC1C(C(CCN1)OC(=O)C2=CC=CC=C2)F",
"C1CCNC(C1)CC2=C3C(=CC(=C2O)F)OCO3",
"C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3",
"C1CC(COC1)C(C(=O)O)NC2=CC=CC=C2F",
"C1CC(CNC1)CC2=CC(=C(C(=C2)F)O)C(=O)O",
"C1CC(CN(C1)CC2=CC(=C(C=C2)O)F)C(=O)O",
"C1CCNC(C1)C2=C3C(=CC(=C2O)F)OCCO3",
... | [
0.12259981036186218,
0.12228676676750183,
0.12161484360694885,
0.1211777925491333,
0.12003963440656662,
0.11959284543991089,
0.11869120597839355,
0.11859244108200073,
0.11846202611923218,
0.11787645518779755,
0.11722828447818756,
0.11721422523260117,
0.11710472404956818,
0.1168272197246551... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,814 | test | CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1 | [M+H]+ | null | null | 254.1187 | 20 | null | null | 2 | 4,208 | 0.136247 | CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC | 0.13756 | [
"CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC",
"CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1",
"CC.COC1=C(C=C2C(=C1)C(=CNC2=O)OC)F",
"C1COCCN1CCOC2=C(C=CC(=C2)F)C=O",
"COCCC1CC(C(O1)C2=CC(=NC=C2)F)C=O",
"C.C1C(CN(C1=O)CC2=CC=C(C=C2)F)C(=O)O",
"C1COCCN1CCOC2=C(C=CC=C2F)C=O",
"COCCNCC(C1=CC2=C(O1)C=CC(=C2)F)O",
"CC1(CN(C(=... | [
0.1375603973865509,
0.1362473964691162,
0.1258181929588318,
0.1234280914068222,
0.12180721759796143,
0.1182326227426529,
0.11687460541725159,
0.11669456958770752,
0.11668503284454346,
0.11504960805177689,
0.11387807130813599,
0.11356863379478455,
0.11334984004497528,
0.1130283996462822,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,815 | test | CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1 | [M+H]+ | null | null | 254.1187 | 20 | null | null | 66 | 4,208 | 0.139279 | C1COCCN1CCOC2=C(C=CC(=C2)F)C=O | 0.159024 | [
"C1COCCN1CCOC2=C(C=CC(=C2)F)C=O",
"COC(=O)CCNCC1CC2=C(O1)C=CC(=C2)F",
"CC1CC(C(=O)CN1C2=CC(=CC(=C2)F)OC)O",
"CC1(COC(=N1)C2=CC(=C(C=C2F)OC)OC)C",
"CC(C(C1CC1)C2=CC(=NC=C2)OC)(C(=O)O)F",
"CC1(COC1)CNC(=O)C2=CC(=C(C=C2)OC)F",
"CC.COC1=C(C=C2C(=C1)C(=CNC2=O)OC)F",
"C1CC(COC1)C(C(=O)O)NC2=CC=CC=C2F",
"C... | [
0.1590239703655243,
0.152938112616539,
0.1483730673789978,
0.14795437455177307,
0.1471528261899948,
0.14693015813827515,
0.14679878950119019,
0.14627209305763245,
0.1459563672542572,
0.145935520529747,
0.14593040943145752,
0.14592128992080688,
0.14575576782226562,
0.14477504789829254,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,816 | test | CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1 | [M+H]+ | null | null | 254.1187 | 60 | null | null | 1 | 4,208 | 0.153618 | CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1 | 0.153618 | [
"CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1",
"CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC",
"C1COCCN1CCOC2=C(C=CC(=C2)F)C=O",
"CC.COC1=C(C=C2C(=C1)C(=CNC2=O)OC)F",
"COCCC1CC(C(O1)C2=CC(=NC=C2)F)C=O",
"COCCNCC(C1=CC2=C(O1)C=CC(=C2)F)O",
"C1COCCN1CCOC2=C(C=CC=C2F)C=O",
"C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O",
"COCCOCCCOC1=CC... | [
0.15361803770065308,
0.1467820703983307,
0.1444040685892105,
0.1402764916419983,
0.13883864879608154,
0.13590598106384277,
0.1343660056591034,
0.13421210646629333,
0.13371604681015015,
0.13371223211288452,
0.13268105685710907,
0.1321699172258377,
0.1316198855638504,
0.1315656453371048,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,817 | test | CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1 | [M+H]+ | null | null | 254.1187 | 30 | null | null | 2 | 4,208 | 0.137469 | C1COCCN1CCOC2=C(C=CC(=C2)F)C=O | 0.14248 | [
"C1COCCN1CCOC2=C(C=CC(=C2)F)C=O",
"CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1",
"COC(=O)CCNCC1CC2=C(O1)C=CC(=C2)F",
"CC1(COCN1C(=O)COC2=CC(=CC=C2)F)C",
"COCCC1CC(C(O1)C2=CC(=NC=C2)F)C=O",
"CC1(COC1)CNC(=O)C2=CC(=C(C=C2)F)OC",
"CC1(COC1)CNC(=O)C2=CC(=C(C=C2)OC)F",
"CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC",
"CC1CC(CC... | [
0.14248035848140717,
0.13746924698352814,
0.1366419494152069,
0.13617298007011414,
0.13460028171539307,
0.13342511653900146,
0.1333935558795929,
0.13300824165344238,
0.13240456581115723,
0.13157503306865692,
0.130600243806839,
0.13038188219070435,
0.13034027814865112,
0.1301961988210678,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,818 | test | CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1 | [M+H]+ | null | null | 254.1187 | 20 | null | null | 381 | 4,208 | 0.118207 | COC(=O)CCNCC1CC2=C(O1)C=CC(=C2)F | 0.140109 | [
"COC(=O)CCNCC1CC2=C(O1)C=CC(=C2)F",
"COC1CCCC(C1)OC(=O)C2=CC(=NC=C2)F",
"C1COCCN1CCOC2=C(C=CC(=C2)F)C=O",
"CC1CC(CC(O1)C)OC(=O)C2=CC(=NC=C2)F",
"C1CC(OC1)C(=O)NCCOC2=CC(=CC=C2)F",
"CC1(COCN1C(=O)COC2=CC(=CC=C2)F)C",
"CC(C(C1CC1)C2=CC(=NC=C2)OC)(C(=O)O)F",
"CC1(COC1)CNC(=O)C2=CC(=C(C=C2)OC)F",
"C1CC(... | [
0.1401088535785675,
0.13977739214897156,
0.13907639682292938,
0.13779428601264954,
0.13746130466461182,
0.13722190260887146,
0.1360691487789154,
0.13464336097240448,
0.134505033493042,
0.1343754082918167,
0.13415101170539856,
0.13401608169078827,
0.13360106945037842,
0.13352923095226288,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,819 | test | CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1 | [M+H]+ | null | null | 254.1187 | 60 | null | null | 1 | 4,208 | 0.153698 | CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1 | 0.153698 | [
"CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1",
"CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC",
"C1COCCN1CCOC2=C(C=CC(=C2)F)C=O",
"CC.COC1=C(C=C2C(=C1)C(=CNC2=O)OC)F",
"COCCC1CC(C(O1)C2=CC(=NC=C2)F)C=O",
"COCCNCC(C1=CC2=C(O1)C=CC(=C2)F)O",
"C1C(OC2=C1C=C(C=C2)F)CNCCCC(=O)O",
"C1COCCN1CCOC2=C(C=CC=C2F)C=O",
"COCCOCCCOC1=CC... | [
0.15369796752929688,
0.14664679765701294,
0.1440238356590271,
0.14003069698810577,
0.13885192573070526,
0.13592615723609924,
0.13402998447418213,
0.1340104639530182,
0.1334240436553955,
0.1334214061498642,
0.1324498951435089,
0.13181380927562714,
0.13142475485801697,
0.1312243938446045,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,820 | test | CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1 | [M+H]+ | null | null | 254.1187 | 30 | null | null | 2 | 4,208 | 0.137406 | C1COCCN1CCOC2=C(C=CC(=C2)F)C=O | 0.142292 | [
"C1COCCN1CCOC2=C(C=CC(=C2)F)C=O",
"CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1",
"COC(=O)CCNCC1CC2=C(O1)C=CC(=C2)F",
"CC1(COCN1C(=O)COC2=CC(=CC=C2)F)C",
"COCCC1CC(C(O1)C2=CC(=NC=C2)F)C=O",
"CC1(COC1)CNC(=O)C2=CC(=C(C=C2)F)OC",
"CC1(COC1)CNC(=O)C2=CC(=C(C=C2)OC)F",
"CC.COC1=C(C(=C2C(=O)CC=NC2=C1)F)OC",
"CC1CC(CC... | [
0.14229246973991394,
0.1374056041240692,
0.13646630942821503,
0.13606037199497223,
0.13447807729244232,
0.13327446579933167,
0.1332385540008545,
0.13288268446922302,
0.1322842240333557,
0.13146904110908508,
0.1304335743188858,
0.13021746277809143,
0.13020220398902893,
0.13006286323070526,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,821 | test | CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1 | [M+H]+ | null | null | 254.1187 | 20 | null | null | 379 | 4,208 | 0.118176 | COC(=O)CCNCC1CC2=C(O1)C=CC(=C2)F | 0.14004 | [
"COC(=O)CCNCC1CC2=C(O1)C=CC(=C2)F",
"COC1CCCC(C1)OC(=O)C2=CC(=NC=C2)F",
"C1COCCN1CCOC2=C(C=CC(=C2)F)C=O",
"CC1CC(CC(O1)C)OC(=O)C2=CC(=NC=C2)F",
"C1CC(OC1)C(=O)NCCOC2=CC(=CC=C2)F",
"CC1(COCN1C(=O)COC2=CC(=CC=C2)F)C",
"CC(C(C1CC1)C2=CC(=NC=C2)OC)(C(=O)O)F",
"CC1(COC1)CNC(=O)C2=CC(=C(C=C2)OC)F",
"C1CC(... | [
0.14004018902778625,
0.13972054421901703,
0.13900452852249146,
0.13773854076862335,
0.13738307356834412,
0.13717634975910187,
0.13599848747253418,
0.13458076119422913,
0.13444052636623383,
0.13431543111801147,
0.13407409191131592,
0.1339568942785263,
0.1335386335849762,
0.13346192240715027... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,822 | test | O=C(COc1ccc(F)cc1)N1CCCC1CO | [M+H]+ | null | null | 254.1187 | 30 | null | null | 2,584 | 4,208 | 0.047696 | COC1=C(C(=CC=C1)F)CN2CCOC(C2)C=O | 0.130913 | [
"COC1=C(C(=CC=C1)F)CN2CCOC(C2)C=O",
"COC1=C(C=CC(=C1)F)CN2CCOC(C2)C=O",
"COC1=CC=CC(=C1F)CN2CCOC(C2)C=O",
"COC1=C(C=CC=C1F)CN2CCOC(C2)C=O",
"C1CN(CC1F)CCOC2=CC=CC(=C2)C(=O)O",
"CONC1=C(C=C2C(=C1)CC3(O2)CCOCC3)F",
"COC(C1=CC(=CC=C1)N2CC(C2)F)C(=O)OC",
"C1CC1CN(CC2=CC(=C(C=C2)O)F)CC(=O)O",
"CC(=O)C1=C... | [
0.13091257214546204,
0.12893268465995789,
0.12834225594997406,
0.12676019966602325,
0.12407272309064865,
0.12391465902328491,
0.12277340888977051,
0.12102949619293213,
0.12066442519426346,
0.12021145224571228,
0.12012641131877899,
0.11991232633590698,
0.1192215234041214,
0.1190444678068161... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,823 | test | O=C(COc1ccc(F)cc1)N1CCCC1CO | [M+H]+ | null | null | 254.1187 | 30 | null | null | 2,629 | 4,208 | 0.042171 | COC1=C(C(=CC=C1)F)CN2CCOC(C2)C=O | 0.127808 | [
"COC1=C(C(=CC=C1)F)CN2CCOC(C2)C=O",
"COC1=C(C=CC(=C1)F)CN2CCOC(C2)C=O",
"COC1=CC=CC(=C1F)CN2CCOC(C2)C=O",
"COC1=C(C=CC=C1F)CN2CCOC(C2)C=O",
"C1CN(CC1F)CCOC2=CC=CC(=C2)C(=O)O",
"COC(C1=CC(=CC=C1)N2CC(C2)F)C(=O)OC",
"CONC1=C(C=C2C(=C1)CC3(O2)CCOCC3)F",
"C1CC(C(C(C1)F)O)NOC(=O)C2=CC=CC=C2",
"C1COC2(CCO... | [
0.12780830264091492,
0.1249174252152443,
0.12398138642311096,
0.12232659012079239,
0.12036088109016418,
0.12013813853263855,
0.11942440271377563,
0.11911562830209732,
0.11739987134933472,
0.1165805384516716,
0.11556477099657059,
0.11544038355350494,
0.1149810254573822,
0.11491093039512634,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,824 | test | O=C(COc1ccc(F)cc1)N1CCCC1CO | [M+H]+ | null | null | 254.1187 | 20 | null | null | 3,348 | 4,208 | 0.02045 | C1CC(C(C(C1)F)O)NOC(=O)C2=CC=CC=C2 | 0.118497 | [
"C1CC(C(C(C1)F)O)NOC(=O)C2=CC=CC=C2",
"COC1=C(C(=CC=C1)F)CN2CCOC(C2)C=O",
"COC1=C(C=CC(=C1)F)CN2CCOC(C2)C=O",
"COC(C1=CC(=CC=C1)N2CC(C2)F)C(=O)OC",
"C1CC2(CCC1(C3=CN=C(C=C3)F)O)OCCO2",
"COC1=CC=CC(=C1F)CN2CCOC(C2)C=O",
"COC(=O)C1=C(C=CC(=C1)NCC2CCOC2)F",
"COC1=C(C=CC=C1F)CN2CCOC(C2)C=O",
"CC(C1=CC(=... | [
0.11849728971719742,
0.11359108984470367,
0.10772360861301422,
0.10709238052368164,
0.1054542064666748,
0.10432633757591248,
0.10338685661554337,
0.10312262922525406,
0.10300641506910324,
0.10289046913385391,
0.10264114290475845,
0.10258103907108307,
0.10246426612138748,
0.1024100631475448... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,825 | test | O=C(COc1ccc(F)cc1)N1CCCC1CO | [M+H]+ | null | null | 254.1187 | 60 | null | null | 8 | 4,208 | 0.115436 | C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3 | 0.120236 | [
"C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3",
"C1CC(OC1)C(=O)NCCOC2=CC(=CC=C2)F",
"C1COC(OC1)CCNC(=O)C2=CC(=CC=C2)F",
"C1COC(OC1)CCNC(=O)C2=CC=CC=C2F",
"C1CC(OC1)CNC(=O)COC2=CC(=CC=C2)F",
"C1CN(CCOC1)CC2=CC(=C(C=C2)F)C(=O)O",
"C1CC(CCOC1)(C(=O)O)NC2=CC(=CC=C2)F",
"O=C(COc1ccc(F)cc1)N1CCCC1CO",
"C1CC(OC1)CN... | [
0.12023617327213287,
0.12004652619361877,
0.11995016038417816,
0.11793980747461319,
0.11746513098478317,
0.11714750528335571,
0.11563464999198914,
0.11543631553649902,
0.11518332362174988,
0.11501660943031311,
0.11498552560806274,
0.11427325010299683,
0.11405335366725922,
0.113931700587272... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,826 | test | O=C(COc1ccc(F)cc1)N1CCCC1CO | [M+H]+ | null | null | 254.1187 | 30 | null | null | 1,478 | 4,208 | 0.077694 | C1CC(C(C(C1)F)O)NOC(=O)C2=CC=CC=C2 | 0.119823 | [
"C1CC(C(C(C1)F)O)NOC(=O)C2=CC=CC=C2",
"COC1=C(C(=CC=C1)F)CN2CCOC(C2)C=O",
"CC(C1=CC(=C(C=C1)OC)F)NC2CCOC2=O",
"C1CC(OC1)C(=O)NCCOC2=CC(=CC=C2)F",
"C1COCC(CN1C(=O)OCC2=CC=CC=C2)F",
"C1COC(OC1)CCNC(=O)C2=CC(=CC=C2)F",
"C1CN(CC1C(=O)O)CCOC2=CC=CC=C2F",
"C1CCON(C1)C(=O)CCOC2=CC(=CC=C2)F",
"CC(C1=CC(=C(C... | [
0.11982288956642151,
0.1178257018327713,
0.11664475500583649,
0.11622287333011627,
0.11437174677848816,
0.11344978958368301,
0.11305466294288635,
0.11296399682760239,
0.11180022358894348,
0.11128860712051392,
0.11076441407203674,
0.11059271544218063,
0.11044628918170929,
0.1103856116533279... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,827 | test | O=C(COc1ccc(F)cc1)N1CCCC1CO | [M+H]+ | null | null | 254.1187 | 20 | null | null | 3,314 | 4,208 | 0.020674 | C1CC(C(C(C1)F)O)NOC(=O)C2=CC=CC=C2 | 0.118203 | [
"C1CC(C(C(C1)F)O)NOC(=O)C2=CC=CC=C2",
"COC1=C(C(=CC=C1)F)CN2CCOC(C2)C=O",
"COC1=C(C=CC(=C1)F)CN2CCOC(C2)C=O",
"COC(C1=CC(=CC=C1)N2CC(C2)F)C(=O)OC",
"C1CC2(CCC1(C3=CN=C(C=C3)F)O)OCCO2",
"COC1=CC=CC(=C1F)CN2CCOC(C2)C=O",
"COC(=O)C1=C(C=CC(=C1)NCC2CCOC2)F",
"CC(C1=CC(=C(C=C1)OC)F)NC2CCOC2=O",
"COC1=C(C... | [
0.11820267140865326,
0.11319292336702347,
0.10725592821836472,
0.10680608451366425,
0.10519129782915115,
0.10387185961008072,
0.10295645892620087,
0.1029006838798523,
0.10261613130569458,
0.10252832621335983,
0.10231151431798935,
0.10231071710586548,
0.1022653803229332,
0.10209426283836365... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,828 | test | O=C(COc1ccc(F)cc1)N1CCCC1CO | [M+H]+ | null | null | 254.1187 | 60 | null | null | 8 | 4,208 | 0.115415 | C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3 | 0.120235 | [
"C1CN(CC1(C(=O)O)F)C(=O)C2CC3CC2C=C3",
"C1CC(OC1)C(=O)NCCOC2=CC(=CC=C2)F",
"C1COC(OC1)CCNC(=O)C2=CC(=CC=C2)F",
"C1COC(OC1)CCNC(=O)C2=CC=CC=C2F",
"C1CC(OC1)CNC(=O)COC2=CC(=CC=C2)F",
"C1CN(CCOC1)CC2=CC(=C(C=C2)F)C(=O)O",
"C1CC(CCOC1)(C(=O)O)NC2=CC(=CC=C2)F",
"O=C(COc1ccc(F)cc1)N1CCCC1CO",
"C1CC(OC1)CN... | [
0.12023504823446274,
0.12005747854709625,
0.11995918303728104,
0.1179419457912445,
0.11746378242969513,
0.11714543402194977,
0.11564259976148605,
0.1154145896434784,
0.11517604440450668,
0.11501162499189377,
0.11498472839593887,
0.11427764594554901,
0.11405613273382187,
0.11393757164478302... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,829 | test | O=C(COc1ccc(F)cc1)N1CCCC1CO | [M+H]+ | null | null | 254.1187 | 30 | null | null | 1,478 | 4,208 | 0.077588 | C1CC(C(C(C1)F)O)NOC(=O)C2=CC=CC=C2 | 0.119744 | [
"C1CC(C(C(C1)F)O)NOC(=O)C2=CC=CC=C2",
"COC1=C(C(=CC=C1)F)CN2CCOC(C2)C=O",
"CC(C1=CC(=C(C=C1)OC)F)NC2CCOC2=O",
"C1CC(OC1)C(=O)NCCOC2=CC(=CC=C2)F",
"C1COCC(CN1C(=O)OCC2=CC=CC=C2)F",
"C1COC(OC1)CCNC(=O)C2=CC(=CC=C2)F",
"C1CN(CC1C(=O)O)CCOC2=CC=CC=C2F",
"C1CCON(C1)C(=O)CCOC2=CC(=CC=C2)F",
"CC(C1=CC(=C(C... | [
0.11974401026964188,
0.11752111464738846,
0.1165422797203064,
0.11600890010595322,
0.11425415426492691,
0.11329849064350128,
0.11284399032592773,
0.11280171573162079,
0.11171405017375946,
0.1109621673822403,
0.11049436032772064,
0.11041267216205597,
0.11027607321739197,
0.1102202981710434,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,830 | test | CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O | [M-H]- | null | null | 279.09865 | 20 | null | null | 3,836 | 6,214 | 0.060365 | O=C(O)OC1(C(=O)OCc2ccccc2)CCCNN1 | 0.17342 | [
"O=C(O)OC1(C(=O)OCc2ccccc2)CCCNN1",
"COc1cc(NC(=O)N2CCOCC2)ccc1C(=O)O",
"NC(=O)C(O)CNC(=O)CCc1ccc2c(c1)OCO2",
"O=C(O)COc1ccccc1NC(=O)C1CNCCO1",
"CC1CN(C(=O)Nc2ccc(O)cc2C(=O)O)CCO1",
"NC(=O)C(O)CNC(=O)c1ccc2c(c1)OCCCO2",
"CC1CN(C(=O)COc2cccnc2C(=O)O)CCO1",
"COCCNC(=O)CC(=O)Nc1ccc2c(c1)OCO2",
"COc1cc(... | [
0.1734199821949005,
0.17223168909549713,
0.16796277463436127,
0.16724038124084473,
0.16517266631126404,
0.16368591785430908,
0.1625021994113922,
0.1622907966375351,
0.16032248735427856,
0.16031599044799805,
0.1599615514278412,
0.15987810492515564,
0.15977004170417786,
0.15903687477111816,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,831 | test | CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O | [M-H]- | null | null | 279.09865 | 20 | null | null | 3,846 | 6,214 | 0.05427 | O=C(O)COc1ccccc1NC(=O)C1CNCCO1 | 0.166611 | [
"O=C(O)COc1ccccc1NC(=O)C1CNCCO1",
"O=C(O)OC1(C(=O)OCc2ccccc2)CCCNN1",
"NC(=O)C(O)CNC(=O)CCc1ccc2c(c1)OCO2",
"COCCNC(=O)CC(=O)Nc1ccc2c(c1)OCO2",
"COc1cc(NC(=O)N2CCOCC2)ccc1C(=O)O",
"O=C(NCOC(=O)N1CC(O)C1)OCc1ccccc1",
"CC1CN(C(=O)COc2cccnc2C(=O)O)CCO1",
"CC1CN(C(=O)Nc2ccc(O)cc2C(=O)O)CCO1",
"NC(=O)C(O... | [
0.16661086678504944,
0.1649155169725418,
0.16388002038002014,
0.1625051200389862,
0.1623973548412323,
0.16177426278591156,
0.16093170642852783,
0.1607774794101715,
0.1594391167163849,
0.1594221293926239,
0.1587878167629242,
0.1583767533302307,
0.1581977903842926,
0.15776237845420837,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,832 | test | CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O | [M-H]- | null | null | 279.09865 | 60 | null | null | 3,584 | 6,214 | 0.059238 | O=C(NCOC(=O)N1CC(O)C1)OCc1ccccc1 | 0.166175 | [
"O=C(NCOC(=O)N1CC(O)C1)OCc1ccccc1",
"O=C(O)COc1ccccc1NC(=O)C1CNCCO1",
"CCOC(=O)CNC(=O)NCc1ccc2c(c1)OCO2",
"COCCNC(=O)CC(=O)Nc1ccc2c(c1)OCO2",
"NC(CCC(=O)O)C(=O)NCc1ccc2c(c1)OCO2",
"NC(CCC(=O)O)C(=O)NCc1cccc2c1OCO2",
"COc1ccc(C(=O)O)cc1NC(=O)N1CCOCC1",
"COc1ccc(C(=O)O)cc1NC(=O)N1CCC(O)C1",
"O=C(O)OC1... | [
0.1661752462387085,
0.1651764214038849,
0.15602856874465942,
0.1556398570537567,
0.15386337041854858,
0.15246014297008514,
0.1524566113948822,
0.15209582448005676,
0.15208087861537933,
0.15180054306983948,
0.1509537398815155,
0.15093041956424713,
0.15088841319084167,
0.15079593658447266,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,833 | test | CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O | [M-H]- | null | null | 279.09865 | 15 | null | null | 3,905 | 6,214 | 0.046658 | COc1cc(NC(=O)N2CCOCC2)ccc1C(=O)O | 0.170693 | [
"COc1cc(NC(=O)N2CCOCC2)ccc1C(=O)O",
"O=C(O)OC1(C(=O)OCc2ccccc2)CCCNN1",
"NC(=O)C(O)CNC(=O)CCc1ccc2c(c1)OCO2",
"CC1CN(C(=O)Nc2ccc(O)cc2C(=O)O)CCO1",
"NC(=O)C(O)CNC(=O)c1ccc2c(c1)OCCCO2",
"COC1CNC(C(=O)Nc2ccc(O)cc2C(=O)O)C1",
"COC(=O)NC1CCN(C(=O)c2ccc(O)c(O)c2)C1",
"COC(=O)NC1CCN(C(=O)c2cccc(O)c2O)C1",
... | [
0.17069315910339355,
0.1663585901260376,
0.16512100398540497,
0.16364625096321106,
0.16294236481189728,
0.1615956723690033,
0.16030144691467285,
0.15977555513381958,
0.15858955681324005,
0.1577826589345932,
0.15737122297286987,
0.15727323293685913,
0.15726539492607117,
0.15701866149902344,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,834 | test | CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O | [M-H]- | null | null | 279.09865 | 20 | null | null | 3,892 | 6,214 | 0.049398 | COc1cc(NC(=O)N2CCOCC2)ccc1C(=O)O | 0.172066 | [
"COc1cc(NC(=O)N2CCOCC2)ccc1C(=O)O",
"O=C(O)OC1(C(=O)OCc2ccccc2)CCCNN1",
"NC(=O)C(O)CNC(=O)CCc1ccc2c(c1)OCO2",
"CC1CN(C(=O)Nc2ccc(O)cc2C(=O)O)CCO1",
"NC(=O)C(O)CNC(=O)c1ccc2c(c1)OCCCO2",
"COC1CNC(C(=O)Nc2ccc(O)cc2C(=O)O)C1",
"COC(=O)NC1CCN(C(=O)c2cccc(O)c2O)C1",
"COC(=O)NC1CCN(C(=O)c2ccc(O)c(O)c2)C1",
... | [
0.17206628620624542,
0.169843852519989,
0.1671709418296814,
0.16563795506954193,
0.16414131224155426,
0.16292621195316315,
0.1615738868713379,
0.16104131937026978,
0.1610260009765625,
0.15984776616096497,
0.15937042236328125,
0.15910384058952332,
0.15907332301139832,
0.15884929895401,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,835 | test | CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O | [M+H]+ | null | null | 281.1132 | 20 | null | null | 3,794 | 6,214 | 0.04892 | COCCNC(=O)CC(=O)Nc1ccc2c(c1)OCO2 | 0.159995 | [
"COCCNC(=O)CC(=O)Nc1ccc2c(c1)OCO2",
"O=C(O)COc1ccccc1NC(=O)C1CNCCO1",
"COC(=O)CNCC(=O)Nc1ccc2c(c1)OCCO2",
"COc1cc(NC(=O)N2CCOCC2)ccc1C(=O)O",
"NC(=O)C(O)CNC(=O)CCc1ccc2c(c1)OCO2",
"CC(C)NC(=O)NC(=O)COc1ccc2c(c1)OCO2",
"NC(=O)C(O)CNC(=O)c1ccc2c(c1)OCCCO2",
"O=C(NCOC(=O)N1CC(O)C1)OCc1ccccc1",
"O=C(O)O... | [
0.1599946916103363,
0.15970878303050995,
0.15632589161396027,
0.15505552291870117,
0.15230469405651093,
0.15191060304641724,
0.15120863914489746,
0.15054234862327576,
0.1502293348312378,
0.14974240958690643,
0.149002805352211,
0.148954376578331,
0.14867037534713745,
0.14863142371177673,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,836 | test | CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O | [M+H]+ | null | null | 281.1132 | 20 | null | null | 3,983 | 6,214 | 0.044865 | COCCNC(=O)CC(=O)Nc1ccc2c(c1)OCO2 | 0.16518 | [
"COCCNC(=O)CC(=O)Nc1ccc2c(c1)OCO2",
"O=C(O)COc1ccccc1NC(=O)C1CNCCO1",
"COC(=O)CNCC(=O)Nc1ccc2c(c1)OCCO2",
"CCOC(=O)CNC(=O)NCc1ccc2c(c1)OCO2",
"CC(C)NC(=O)NC(=O)COc1ccc2c(c1)OCO2",
"O=C(NCOC(=O)N1CC(O)C1)OCc1ccccc1",
"CCCNC(=O)NC(=O)COc1ccc2c(c1)OCO2",
"NC(CCC(=O)O)C(=O)NCc1ccc2c(c1)OCO2",
"COC(=O)NC... | [
0.16518008708953857,
0.16457058489322662,
0.16109994053840637,
0.15997564792633057,
0.15856850147247314,
0.15751983225345612,
0.15651485323905945,
0.1564633548259735,
0.1563968062400818,
0.15635152161121368,
0.15604238212108612,
0.1560390144586563,
0.15489502251148224,
0.15471269190311432,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,837 | test | CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O | [M+H]+ | null | null | 281.1132 | 60 | null | null | 3,838 | 6,214 | 0.051996 | O=C(O)COc1ccccc1NC(=O)C1CNCCO1 | 0.162695 | [
"O=C(O)COc1ccccc1NC(=O)C1CNCCO1",
"COCCNC(=O)CC(=O)Nc1ccc2c(c1)OCO2",
"COC(=O)CNCC(=O)Nc1ccc2c(c1)OCCO2",
"O=C(COC(=O)c1ccco1)NC(=O)NC1CCCC1",
"O=C(NCOC(=O)N1CC(O)C1)OCc1ccccc1",
"CCOC(=O)CNC(=O)NCc1ccc2c(c1)OCO2",
"O=C(O)COc1ccccc1NC(=O)N1CCOCC1",
"COCCCNC(=O)C(=O)Nc1ccc2c(c1)OCO2",
"COCCOCCCOc1ccc... | [
0.16269451379776,
0.16236348450183868,
0.15793094038963318,
0.15772831439971924,
0.1548290252685547,
0.15253420174121857,
0.1521608531475067,
0.1513671576976776,
0.15011577308177948,
0.14966148138046265,
0.14940467476844788,
0.1492047905921936,
0.14916455745697021,
0.14908985793590546,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,838 | test | CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O | [M+H]+ | null | null | 281.1132 | 15 | null | null | 4,004 | 6,214 | 0.038771 | COCCNC(=O)CC(=O)Nc1ccc2c(c1)OCO2 | 0.16226 | [
"COCCNC(=O)CC(=O)Nc1ccc2c(c1)OCO2",
"O=C(O)COc1ccccc1NC(=O)C1CNCCO1",
"COC(=O)CNCC(=O)Nc1ccc2c(c1)OCCO2",
"CC(C)NC(=O)NC(=O)COc1ccc2c(c1)OCO2",
"CCOC(=O)CNC(=O)NCc1ccc2c(c1)OCO2",
"COC(=O)NC(=O)CN(C)Cc1ccc2c(c1)OCO2",
"COc1cc(NC(=O)N2CCOCC2)ccc1C(=O)O",
"CCCNC(=O)NC(=O)COc1ccc2c(c1)OCO2",
"CN(CCC(=O... | [
0.16226047277450562,
0.1603792905807495,
0.15938611328601837,
0.1587599217891693,
0.15755397081375122,
0.15604019165039062,
0.15571294724941254,
0.15544283390045166,
0.1547459363937378,
0.15467068552970886,
0.15426266193389893,
0.15410102903842926,
0.15299811959266663,
0.15273767709732056,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,839 | test | CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O | [M+H]+ | null | null | 281.1132 | 20 | null | null | 4,007 | 6,214 | 0.042931 | COCCNC(=O)CC(=O)Nc1ccc2c(c1)OCO2 | 0.163739 | [
"COCCNC(=O)CC(=O)Nc1ccc2c(c1)OCO2",
"O=C(O)COc1ccccc1NC(=O)C1CNCCO1",
"COC(=O)CNCC(=O)Nc1ccc2c(c1)OCCO2",
"COc1cc(NC(=O)N2CCOCC2)ccc1C(=O)O",
"CC(C)NC(=O)NC(=O)COc1ccc2c(c1)OCO2",
"CCOC(=O)CNC(=O)NCc1ccc2c(c1)OCO2",
"CCCNC(=O)NC(=O)COc1ccc2c(c1)OCO2",
"COCCCNC(=O)C(=O)Nc1ccc2c(c1)OCO2",
"NC(=O)C(O)C... | [
0.16373884677886963,
0.16297300159931183,
0.16138124465942383,
0.1574517786502838,
0.156360924243927,
0.15593378245830536,
0.1538824886083603,
0.15348684787750244,
0.1530751883983612,
0.15214836597442627,
0.1520339399576187,
0.15185225009918213,
0.15172772109508514,
0.15102455019950867,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,840 | test | Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1 | [M+H]+ | null | null | 309.08383 | 20 | null | null | 13 | 872 | 0.077227 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.118786 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CN1CCN(CC1)C(=O)CSC2=NC=NC3=C2SC=C3",
"CC(C)CNCC1=C(N=C2N1C=CS2)SC3=NC=CO3",
"CC1=C(N=NC2=C1C(=C(S2)C(=O)N3CC(C3)SC)N)C",
"CC(C)(CO)C1=CC=CC=C1NC2=NC(=S)NC(=S)N2",
"CNCCCC(=O)NC1=CC=C(C=C1)SC2=NN=CS2",
"CC1=C(N=NC2=C1C(=C(S2)C(... | [
0.11878587305545807,
0.10609032958745956,
0.08476725220680237,
0.08206134289503098,
0.08037734776735306,
0.08019496500492096,
0.07962168753147125,
0.07918860018253326,
0.07909898459911346,
0.0790884792804718,
0.07826124131679535,
0.07746970653533936,
0.07722660154104233,
0.0769674181938171... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,841 | test | Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1 | [M+H]+ | null | null | 309.08383 | 20 | null | null | 4 | 872 | 0.083634 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.114618 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CN1CCN(CC1)C(=O)CSC2=NC=NC3=C2SC=C3",
"Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1",
"CC(C(=O)N1CCCC1)N2C(=NNC2=S)C3=CC=CS3",
"CC(C)(CO)C1=CC=CC=C1NC2=NC(=S)NC(=S)N2",
"CC(C)CNCC1=C(N=C2N1C=CS2)SC3=NC=CO3",
"CC1=C(N=NC2=C1C(=C(S2)C(=O)... | [
0.11461848765611649,
0.10271243751049042,
0.08495086431503296,
0.08363383263349533,
0.08024563640356064,
0.07940419763326645,
0.07930135726928711,
0.07839138060808182,
0.07830611616373062,
0.07812691479921341,
0.07737769186496735,
0.07688624411821365,
0.07634972035884857,
0.076069056987762... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,842 | test | Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1 | [M+H]+ | null | null | 309.08383 | 60 | null | null | 793 | 872 | 0.027717 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.156711 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CC1=CC=C(C=C1)CSCC(=O)NC2=NC(=NN2)SC",
"C1=CC=C(C=C1)SCCCNC(=O)CSC2=NC=NN2",
"CNC(=O)C1=C(N=CC=C1)NCCCSC2=NC=CS2",
"CN1C=CN=C1SCCNC(=O)CSC2=CC=NC=C2",
"C1=CC=NC(=C1)CNC(=O)NCCCSC2=NC=CS2",
"C=CCCCSC1=CN=C(S1)NC(=O)CN2C=CN=C2",
... | [
0.15671083331108093,
0.13811960816383362,
0.11168539524078369,
0.11163496226072311,
0.10882825404405594,
0.10814011096954346,
0.10763263702392578,
0.10622020065784454,
0.10620463639497757,
0.10620042681694031,
0.10479503124952316,
0.10110320895910263,
0.10040613263845444,
0.098863258957862... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,843 | test | Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1 | [M+H]+ | null | null | 309.08383 | 30 | null | null | 2 | 872 | 0.085096 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.094431 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CC(C(=O)N1CCCC1)N2C(=NNC2=S)C3=CC=CS3",
"CN1CCN(CC1)C(=O)CSC2=NC=NC3=C2SC=C3",
"CC(C)(CO)C1=CC=CC=C1NC2=NC(=S)NC(=S)N2",
"C1CCN(CC1)C(=O)CN2C(=NNC2=S)C3=CC=CS3",
"C1CN(CCN1)C(=O)C2=CC3=C(S... | [
0.09443063288927078,
0.08509571850299835,
0.08369476348161697,
0.06234306842088699,
0.062236201018095016,
0.06149804964661598,
0.06124483793973923,
0.05947384983301163,
0.056776151061058044,
0.055362191051244736,
0.0553167387843132,
0.05423730984330177,
0.0538775697350502,
0.05362551659345... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,844 | test | Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1 | [M+H]+ | null | null | 309.08383 | 20 | null | null | 1 | 872 | 0.081836 | Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1 | 0.081836 | [
"Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1",
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CC(C(=O)N1CCCC1)N2C(=NNC2=S)C3=CC=CS3",
"C1CCN(CC1)C(=O)CN2C(=NNC2=S)C3=CC=CS3",
"CC(C)(CO)C1=CC=CC=C1NC2=NC(=S)NC(=S)N2",
"CN1CCN(CC1)C(=O)CSC2=NC=NC3=C2SC=C3",
"C1CN(CCN1)C(=O)C2=CC3=C(S... | [
0.08183633536100388,
0.08014173060655594,
0.0688711553812027,
0.05243558809161186,
0.05215015262365341,
0.051380764693021774,
0.049471165984869,
0.04829291254281998,
0.04758277162909508,
0.04735390841960907,
0.046081218868494034,
0.043102867901325226,
0.042615000158548355,
0.04254250600934... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,845 | test | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | [M-H]- | null | null | 307.06928 | 20 | null | null | 1 | 872 | 0.085455 | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | 0.085455 | [
"CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1",
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CC1=CC=C(C=C1)CSCC(=O)NC2=NC(=NN2)SC",
"CSCC(C(=O)NCC#N)NC(=S)NC1=CC=CC=C1",
"CC1=C(C2=CC=CC=C2N1)SCC(=O)NNC(=S)NC",
"CNCCCC(=O)NC1=CC=C(C=C1)SC2=NN=CS2",
"CC1=C(N=C(N=C1C)SCC2=C(SC=C2)C(=O)NN... | [
0.08545537292957306,
0.07791310548782349,
0.0639757364988327,
0.05070265009999275,
0.04623496159911156,
0.043193891644477844,
0.04087882861495018,
0.04016787186264992,
0.040083274245262146,
0.038832902908325195,
0.03759951889514923,
0.03759610280394554,
0.03758570924401283,
0.0372707173228... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,846 | test | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | [M-H]- | null | null | 307.06928 | 20 | null | null | 1 | 872 | 0.077127 | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | 0.077127 | [
"CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1",
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CSCC(C(=O)NCC#N)NC(=S)NC1=CC=CC=C1",
"CC1=CC=C(C=C1)CSCC(=O)NC2=NC(=NN2)SC",
"CC1=C(C2=CC=CC=C2N1)SCC(=O)NNC(=S)NC",
"CC(C)(CO)C1=CC=CC=C1NC2=NC(=S)NC(=S)N2",
"CC1=C(N=C(N=C1C)SCC2=C(SC=C2)C(=... | [
0.07712706923484802,
0.06741967797279358,
0.054810263216495514,
0.0445202998816967,
0.0423927903175354,
0.040309928357601166,
0.039331741631031036,
0.038468535989522934,
0.03704626113176346,
0.03678763285279274,
0.03583884239196777,
0.03400528430938721,
0.03217383101582527,
0.0321664959192... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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