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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
504,847 | test | O=C(O)c1c(C(F)(F)F)n(-c2ccccc2)nc1 | [M-H]- | null | null | 255.03869 | 15 | null | null | 1 | 658 | 0.138697 | O=C(O)c1c(C(F)(F)F)n(-c2ccccc2)nc1 | 0.138697 | [
"O=C(O)c1c(C(F)(F)F)n(-c2ccccc2)nc1",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F",
"C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=C(N2)C(F)(F)F)C=O",
"C1=CC=C(C=C1)N2C(=O)C(=O)C=C(N2)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C=C(NC2=O)C(F)(F)F",
"C1=CC(=CC=C1C=O)N2C(=O)C=C(N2)C(F)(F)F",
"CC1=C2C... | [
0.13869740068912506,
0.12268248200416565,
0.12076064944267273,
0.1131598949432373,
0.11238521337509155,
0.11157654225826263,
0.10969716310501099,
0.10855627059936523,
0.10635732859373093,
0.10618336498737335,
0.10598818957805634,
0.10585617274045944,
0.10489615052938461,
0.1047404706478118... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,848 | test | O=C(O)c1c(C(F)(F)F)n(-c2ccccc2)nc1 | [M-H]- | null | null | 255.03869 | 20 | null | null | 1 | 658 | 0.140192 | O=C(O)c1c(C(F)(F)F)n(-c2ccccc2)nc1 | 0.140192 | [
"O=C(O)c1c(C(F)(F)F)n(-c2ccccc2)nc1",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F",
"C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=C(N2)C(F)(F)F)C=O",
"C1=CC=C(C=C1)N2C(=O)C(=O)C=C(N2)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C=C(NC2=O)C(F)(F)F",
"C1=CC(=CC=C1C=O)N2C(=O)C=C(N2)C(F)(F)F",
"CC1=C2C... | [
0.14019224047660828,
0.12466813623905182,
0.12296269088983536,
0.11527787148952484,
0.11411233991384506,
0.11319544911384583,
0.11172419786453247,
0.11086020618677139,
0.10859240591526031,
0.1085914671421051,
0.10841201990842819,
0.1082734763622284,
0.1069447323679924,
0.10678306967020035,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,849 | test | O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F | [M-H]- | null | null | 255.03869 | 20 | null | null | 1 | 658 | 0.124894 | O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F | 0.124894 | [
"O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F",
"C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F",
"CC1=C2C=CC=C(C2=NC(=N1)C(=O)O)C(F)(F)F",
"CC(=O)C1=CN2C(=O)C=CN=C2C(=C1)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=C(N2)C(F)(F)F)C=O",
"C1=CC(=CC=C1C2C(=O)NC=NC2=O)C(F)(F)F",
"C1=CC=C2C(=C1... | [
0.12489376962184906,
0.12104054540395737,
0.11363670229911804,
0.11102906614542007,
0.11045046150684357,
0.10989981889724731,
0.10924112796783447,
0.10897909849882126,
0.10736808180809021,
0.10631121695041656,
0.10628260672092438,
0.10525868088006973,
0.10513097047805786,
0.104208767414093... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,850 | test | O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F | [M-H]- | null | null | 255.03869 | 20 | null | null | 13 | 658 | 0.119492 | C=CN1C(=CC(=NC1=O)C2=CC=CO2)C(F)(F)F | 0.131566 | [
"C=CN1C(=CC(=NC1=O)C2=CC=CO2)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F",
"C1=CC=C(C(=C1)C2=NC(=NO2)CC=O)C(F)(F)F",
"C1=CC(=CC=C1C2=NC(=NO2)CC=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NOC(=C2C(F)(F)F)CN=O",
"C1=CC=C2C(=C1)C(=O)NC(=N2)CC(=O)C(F)(F)F",
"CC(=O)C1=NC(=NO1)C2=CC=CC=C2C(F)(F)F",
"C1CC1(C#N)C2=... | [
0.13156646490097046,
0.1283264011144638,
0.12730254232883453,
0.12543290853500366,
0.12479719519615173,
0.12473469227552414,
0.12203778326511383,
0.1212267130613327,
0.12088358402252197,
0.12029728293418884,
0.11996413767337799,
0.11975186318159103,
0.1194920614361763,
0.11910990625619888,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,851 | test | O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F | [M-H]- | null | null | 255.03869 | 60 | null | null | 568 | 658 | 0.048637 | CC1=CC(=NO1)NC(=O)C2=CC(=C(C(=C2)F)F)F | 0.115858 | [
"CC1=CC(=NO1)NC(=O)C2=CC(=C(C(=C2)F)F)F",
"CC1=NOC(=C1)NC(=O)C2=CC(=C(C(=C2)F)F)F",
"C1=CON=C1CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"C=CN1C(=CC(=NC1=O)C2=CC=CO2)C(F)(F)F",
"COC(=O)C1=CC(=NN1)C2=CC(=C(C(=C2)F)F)F",
"C1=COC(=C1)NC(=O)NC2=C(C(=C(C=C2)F)F)F",
"CC1=COC(=N1)NC(=O)C2=CC(=C(C(=C2)F)F)F",
"COC(=O)C1=C... | [
0.1158575713634491,
0.10719040781259537,
0.10704509913921356,
0.10689488053321838,
0.10667784512042999,
0.10445335507392883,
0.10425680875778198,
0.10408098995685577,
0.10198518633842468,
0.10162889957427979,
0.10109907388687134,
0.1001996323466301,
0.10017997771501541,
0.10014762729406357... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,852 | test | O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F | [M-H]- | null | null | 255.03869 | 15 | null | null | 1 | 658 | 0.137278 | O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F | 0.137278 | [
"O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F",
"C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=C(N2)C(F)(F)F)C=O",
"C1=CC=C(C=C1)N2C(=O)C(=O)C=C(N2)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C=C(NC2=O)C(F)(F)F",
"C1=CC(=CC=C1C=O)N2C(=O)C=C(N2)C(F)(F)F",
"CC1=C2C=C... | [
0.1372784525156021,
0.12089726328849792,
0.11849433183670044,
0.11119464784860611,
0.11068198829889297,
0.11008176952600479,
0.1077454537153244,
0.10607679933309555,
0.10418490320444107,
0.10408361256122589,
0.1037161573767662,
0.10354200005531311,
0.10295067727565765,
0.10286356508731842,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,853 | test | O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F | [M-H]- | null | null | 255.03869 | 20 | null | null | 1 | 658 | 0.137893 | O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F | 0.137893 | [
"O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F",
"C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=C(N2)C(F)(F)F)C=O",
"C1=CC=C(C=C1)N2C(=O)C(=O)C=C(N2)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C=C(NC2=O)C(F)(F)F",
"C1=CC(=CC=C1C=O)N2C(=O)C=C(N2)C(F)(F)F",
"CC1=C2C=C... | [
0.1378934383392334,
0.12185299396514893,
0.11919312179088593,
0.1120719164609909,
0.11132917553186417,
0.11084917932748795,
0.10857157409191132,
0.10692484676837921,
0.10522205382585526,
0.10506832599639893,
0.10483019798994064,
0.10433752089738846,
0.10379983484745026,
0.10361798107624054... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,854 | test | O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F | [M-H]- | null | null | 255.03869 | 20 | null | null | 1 | 658 | 0.137801 | O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F | 0.137801 | [
"O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F",
"C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=C(N2)C(F)(F)F)C=O",
"C1=CC=C(C=C1)N2C(=O)C(=O)C=C(N2)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C=C(NC2=O)C(F)(F)F",
"C1=CC(=CC=C1C=O)N2C(=O)C=C(N2)C(F)(F)F",
"CC1=C2C=C... | [
0.13780084252357483,
0.12169592082500458,
0.11895573884248734,
0.11190902441740036,
0.11116619408130646,
0.11072146147489548,
0.10838069021701813,
0.10663379728794098,
0.10511098802089691,
0.10488145053386688,
0.10467661172151566,
0.10402605682611465,
0.1035844087600708,
0.1034268811345100... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,855 | test | O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F | [M-H]- | null | null | 255.03869 | 15 | null | null | 1 | 658 | 0.137202 | O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F | 0.137202 | [
"O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F",
"C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=C(N2)C(F)(F)F)C=O",
"C1=CC=C(C=C1)N2C(=O)C(=O)C=C(N2)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C=C(NC2=O)C(F)(F)F",
"C1=CC(=CC=C1C=O)N2C(=O)C=C(N2)C(F)(F)F",
"CC1=C2C=C... | [
0.13720150291919708,
0.12074174731969833,
0.11825700104236603,
0.11103503406047821,
0.11052174866199493,
0.10995733737945557,
0.10755498707294464,
0.1057816743850708,
0.10400192439556122,
0.10397744178771973,
0.1035638302564621,
0.10322585701942444,
0.10275720804929733,
0.10264613479375839... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,856 | test | O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F | [M-H]- | null | null | 255.03869 | 60 | null | null | 582 | 658 | 0.04678 | CC1=CC(=NO1)NC(=O)C2=CC(=C(C(=C2)F)F)F | 0.116111 | [
"CC1=CC(=NO1)NC(=O)C2=CC(=C(C(=C2)F)F)F",
"CC1=NOC(=C1)NC(=O)C2=CC(=C(C(=C2)F)F)F",
"C1=CON=C1CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"COC(=O)C1=CC(=NN1)C2=CC(=C(C(=C2)F)F)F",
"C=CN1C(=CC(=NC1=O)C2=CC=CO2)C(F)(F)F",
"C1=COC(=C1)NC(=O)NC2=C(C(=C(C=C2)F)F)F",
"CC1=COC(=N1)NC(=O)C2=CC(=C(C(=C2)F)F)F",
"COC(=O)C1=C... | [
0.11611101031303406,
0.10759518295526505,
0.10693908482789993,
0.10661179572343826,
0.1063140407204628,
0.10464973747730255,
0.10437644273042679,
0.10350465774536133,
0.10194391012191772,
0.10175978392362595,
0.10074438154697418,
0.10070937871932983,
0.10011100023984909,
0.1000670120120048... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,857 | test | CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | [M-H]- | null | null | 255.03869 | 20 | null | null | 178 | 658 | 0.078834 | C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F | 0.123322 | [
"C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F",
"CC1=C2C=CC=C(C2=NC(=N1)C(=O)O)C(F)(F)F",
"CC(=O)C1=CN2C(=O)C=CN=C2C(=C1)C(F)(F)F",
"CC(=O)C1=C2C=CC=C(C2=NC(=O)N1)C(F)(F)F",
"C1=CC2=C(C=C1C(=O)N)NC(=O)C=C2C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=O)C=C(N2)C(F)(F)F",
"C1=CC... | [
0.12332180142402649,
0.11846481263637543,
0.11745817959308624,
0.117272287607193,
0.1137763261795044,
0.1118544414639473,
0.10965100675821304,
0.10939458012580872,
0.10862139612436295,
0.10833941400051117,
0.10796226561069489,
0.10792717337608337,
0.10784784704446793,
0.10697417706251144,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,858 | test | CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | [M-H]- | null | null | 255.03869 | 20 | null | null | 136 | 658 | 0.065503 | C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F | 0.109738 | [
"C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F",
"C1=CC2=C(C=C1C(=O)N)NC(=O)C=C2C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=O)C=C(N2)C(F)(F)F",
"CC1=C2C=CC=C(C2=NC(=N1)C(=O)O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C=C(NC2=O)C(F)(F)F",
"CC(=O)C1=CN2C(=O)C=CN=C2C(=C1)C(F)(F)F",
"CC(=O... | [
0.10973840951919556,
0.10530559718608856,
0.10215055197477341,
0.09915497899055481,
0.09915240108966827,
0.09880954772233963,
0.0979485958814621,
0.09665485471487045,
0.0953860804438591,
0.09455335140228271,
0.09350594878196716,
0.09341400861740112,
0.0915830060839653,
0.09074600040912628,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,859 | test | CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | [M-H]- | null | null | 255.03869 | 60 | null | null | 143 | 658 | 0.075842 | C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F | 0.121992 | [
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F",
"C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C=C(NC2=O)C(F)(F)F",
"C1=CC2=C(C=C1C(=O)N)NC(=O)C=C2C(F)(F)F",
"CC1=C2C=CC=C(C2=NC(=N1)C(=O)O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=O)C=C(N2)C(F)(F)F",
"C1=CC(=CC2=C1C=CN2C(=O)C(F)(F)F)C(=O)N",
"C1=CC... | [
0.12199226021766663,
0.11759217083454132,
0.11315134167671204,
0.11250390112400055,
0.1105717197060585,
0.10930235683917999,
0.10782617330551147,
0.10723932087421417,
0.10688276588916779,
0.10685120522975922,
0.10558605194091797,
0.10517846047878265,
0.10484344512224197,
0.1034827753901481... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,860 | test | CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | [M-H]- | null | null | 255.03869 | 30 | null | null | 94 | 658 | 0.069798 | C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F | 0.109161 | [
"C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F",
"C1=CC2=C(C=C1C(=O)N)NC(=O)C=C2C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C=C(NC2=O)C(F)(F)F",
"CC1=C2C=CC=C(C2=NC(=N1)C(=O)O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=O)C=C(N2)C(F)(F)F",
"CC(=O)C1=CN2C(=O)C=CN=C2C(=C1)C(F)(F)F",
"C1=CC... | [
0.10916095972061157,
0.10666399449110031,
0.10185308754444122,
0.09988434612751007,
0.09982483088970184,
0.09940441697835922,
0.09774703532457352,
0.09632720053195953,
0.09587264060974121,
0.09559817612171173,
0.0945119559764862,
0.09374439716339111,
0.09224535524845123,
0.0919903144240379... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,861 | test | CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | [M-H]- | null | null | 255.03869 | 20 | null | null | 90 | 658 | 0.05833 | C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F | 0.098379 | [
"C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F",
"C1=CC2=C(C=C1C(=O)N)NC(=O)C=C2C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=O)C=C(N2)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C=C(NC2=O)C(F)(F)F",
"CC1=C2C=CC=C(C2=NC(=N1)C(=O)O)C(F)(F)F",
"CC(=O)C1=CN2C(=O)C=CN=C2C(=C1)C(F)(F)F",
"CC(=O... | [
0.09837893396615982,
0.09148941934108734,
0.0906328335404396,
0.08839157223701477,
0.08648686856031418,
0.08587636798620224,
0.08550210297107697,
0.08528609573841095,
0.08350362628698349,
0.08252440392971039,
0.08147083222866058,
0.07989257574081421,
0.07950509339570999,
0.0791693776845932... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,862 | test | CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | [M-H]- | null | null | 255.03869 | 30 | null | null | 96 | 658 | 0.069606 | C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F | 0.109212 | [
"C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F",
"C1=CC2=C(C=C1C(=O)N)NC(=O)C=C2C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C=C(NC2=O)C(F)(F)F",
"CC1=C2C=CC=C(C2=NC(=N1)C(=O)O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=O)C=C(N2)C(F)(F)F",
"CC(=O)C1=CN2C(=O)C=CN=C2C(=C1)C(F)(F)F",
"C1=CC... | [
0.10921242833137512,
0.10672632604837418,
0.10189851373434067,
0.09997108578681946,
0.09982965886592865,
0.09947636723518372,
0.09774276614189148,
0.09639740735292435,
0.09588009864091873,
0.09563992917537689,
0.09457971900701523,
0.09378005564212799,
0.09225738793611526,
0.092006258666515... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,863 | test | CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | [M-H]- | null | null | 255.03869 | 20 | null | null | 93 | 658 | 0.05811 | C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F | 0.098445 | [
"C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F",
"C1=CC2=C(C=C1C(=O)N)NC(=O)C=C2C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=O)C=C(N2)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C=C(NC2=O)C(F)(F)F",
"CC1=C2C=CC=C(C2=NC(=N1)C(=O)O)C(F)(F)F",
"CC(=O)C1=CN2C(=O)C=CN=C2C(=C1)C(F)(F)F",
"CC(=O... | [
0.09844528138637543,
0.0915650948882103,
0.09067186713218689,
0.08848551660776138,
0.08659326285123825,
0.08590643107891083,
0.08552350103855133,
0.0853276327252388,
0.08359275758266449,
0.08258233219385147,
0.08150580525398254,
0.07989377528429031,
0.07955709099769592,
0.0791839212179184,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,864 | test | CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | [M-H]- | null | null | 255.03869 | 60 | null | null | 143 | 658 | 0.075842 | C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F | 0.121992 | [
"C1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(F)(F)F",
"C1=CC2=C(C=NN2C=C1)C(=O)CC(=O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C=C(NC2=O)C(F)(F)F",
"C1=CC2=C(C=C1C(=O)N)NC(=O)C=C2C(F)(F)F",
"CC1=C2C=CC=C(C2=NC(=N1)C(=O)O)C(F)(F)F",
"C1=CC=C(C=C1)N2C(=O)C(=O)C=C(N2)C(F)(F)F",
"C1=CC(=CC2=C1C=CN2C(=O)C(F)(F)F)C(=O)N",
"C1=CC... | [
0.12199226021766663,
0.11759216338396072,
0.11315133422613144,
0.11250387132167816,
0.11057170480489731,
0.1093023419380188,
0.10782617330551147,
0.10723930597305298,
0.10688276588916779,
0.10685119032859802,
0.10558605939149857,
0.10517845302820206,
0.10484344512224197,
0.1034827753901481... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,865 | test | O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1 | [M-H]- | null | null | 247.03877 | 20 | null | null | 2 | 228 | 0.116996 | C1COC2=C1C=CC=C2C(=O)C(C(F)F)(F)F | 0.123404 | [
"C1COC2=C1C=CC=C2C(=O)C(C(F)F)(F)F",
"O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1",
"C1COC2=C1C=C(C=C2)C(=O)C(C(F)F)(F)F",
"C1C2=C(CO1)C=C(C=C2)C(=O)C(C(F)F)(F)F",
"C1CC2=CC(=C(C=C2C(=O)C1)OC(F)(F)F)F",
"CC1=CC(=C2C(=C1)OC(C(=O)C2(F)F)(F)F)C",
"CC1=C(OC2=C1C=CC=C2F)C(C(F)(F)F)O",
"CC1=CC(=C2C(=C1)C(C(C(=O)O2)(... | [
0.12340382486581802,
0.11699558049440384,
0.11680001765489578,
0.11548172682523727,
0.10721848160028458,
0.1005931943655014,
0.09976264089345932,
0.09595879912376404,
0.09497552365064621,
0.09452559798955917,
0.09291979670524597,
0.09231121838092804,
0.08979477733373642,
0.0887972116470336... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,866 | test | O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1 | [M-H]- | null | null | 247.03877 | 20 | null | null | 1 | 228 | 0.140651 | O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1 | 0.140651 | [
"O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1",
"C1COC2=C1C=CC=C2C(=O)C(C(F)F)(F)F",
"C1COC2=C1C=C(C=C2)C(=O)C(C(F)F)(F)F",
"C1C2=C(CO1)C=C(C=C2)C(=O)C(C(F)F)(F)F",
"C1CC2=CC(=C(C=C2C(=O)C1)OC(F)(F)F)F",
"C1C(C(C1(F)F)(F)F)C2=CC=CC=C2C(=O)O",
"C1C(C1(C(=O)O)C(F)(F)F)C2=CC=C(C=C2)F",
"CC1=CC(=C2C(=C1)C(C(C(=O)O2... | [
0.14065149426460266,
0.14041027426719666,
0.13035541772842407,
0.12757240235805511,
0.10566358268260956,
0.10384586453437805,
0.10131286829710007,
0.1011986956000328,
0.09896161407232285,
0.09863688796758652,
0.09730084240436554,
0.09584499895572662,
0.09574303776025772,
0.0956819802522659... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,867 | test | O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1 | [M-H]- | null | null | 247.03877 | 60 | null | null | 1 | 228 | 0.135158 | O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1 | 0.135158 | [
"O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1",
"C1COC2=C1C=CC=C2C(=O)C(C(F)F)(F)F",
"C1COC2=C1C=C(C=C2)C(=O)C(C(F)F)(F)F",
"CC1C(C(=O)OC2=C1C(=C(C(=C2F)F)F)F)C",
"C1C2=C(CO1)C=C(C=C2)C(=O)C(C(F)F)(F)F",
"CC1=CC(=C2C(=C1)OC(C(=O)C2(F)F)(F)F)C",
"C1CC2=CC(=C(C=C2C(=O)C1)OC(F)(F)F)F",
"CC1=CC(=C2C(=C1)C(C(C(=O)O2... | [
0.13515841960906982,
0.1305127590894699,
0.1214648187160492,
0.11850782483816147,
0.11811672151088715,
0.11462382227182388,
0.11259746551513672,
0.10969508439302444,
0.10510048270225525,
0.10078704357147217,
0.09959831833839417,
0.09871943295001984,
0.09838362038135529,
0.09626051038503647... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,868 | test | O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1 | [M-H]- | null | null | 247.03877 | 15 | null | null | 1 | 228 | 0.140253 | O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1 | 0.140253 | [
"O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1",
"C1COC2=C1C=CC=C2C(=O)C(C(F)F)(F)F",
"C1COC2=C1C=C(C=C2)C(=O)C(C(F)F)(F)F",
"C1C2=C(CO1)C=C(C=C2)C(=O)C(C(F)F)(F)F",
"C1CC2=CC(=C(C=C2C(=O)C1)OC(F)(F)F)F",
"C1C(C(C1(F)F)(F)F)C2=CC=CC=C2C(=O)O",
"C1C(C1(C(=O)O)C(F)(F)F)C2=CC=C(C=C2)F",
"CC1=CC(=C2C(=C1)C(C(C(=O)O2... | [
0.14025269448757172,
0.1386297047138214,
0.12818405032157898,
0.12527741491794586,
0.10299002379179001,
0.1020064726471901,
0.09962090104818344,
0.09956976771354675,
0.09643150866031647,
0.09606774151325226,
0.0956023558974266,
0.09369640052318573,
0.09365637600421906,
0.09318764507770538,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,869 | test | O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1 | [M-H]- | null | null | 247.03877 | 20 | null | null | 1 | 228 | 0.142296 | O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1 | 0.142296 | [
"O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1",
"C1COC2=C1C=CC=C2C(=O)C(C(F)F)(F)F",
"C1COC2=C1C=C(C=C2)C(=O)C(C(F)F)(F)F",
"C1C2=C(CO1)C=C(C=C2)C(=O)C(C(F)F)(F)F",
"C1CC2=CC(=C(C=C2C(=O)C1)OC(F)(F)F)F",
"C1C(C(C1(F)F)(F)F)C2=CC=CC=C2C(=O)O",
"CC1=CC(=C2C(=C1)C(C(C(=O)O2)(F)F)(F)F)C",
"C1C(C1(C(=O)O)C(F)(F)F)C2... | [
0.1422964185476303,
0.14037799835205078,
0.1299905776977539,
0.12708602845668793,
0.10532758384943008,
0.10378541052341461,
0.10201365500688553,
0.10145338624715805,
0.09862682223320007,
0.0980585440993309,
0.09741927683353424,
0.09610477834939957,
0.09559301286935806,
0.09508590400218964,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,870 | test | O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1 | [M-H]- | null | null | 247.03877 | 60 | null | null | 1 | 228 | 0.135152 | O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1 | 0.135152 | [
"O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1",
"C1COC2=C1C=CC=C2C(=O)C(C(F)F)(F)F",
"C1COC2=C1C=C(C=C2)C(=O)C(C(F)F)(F)F",
"CC1C(C(=O)OC2=C1C(=C(C(=C2F)F)F)F)C",
"C1C2=C(CO1)C=C(C=C2)C(=O)C(C(F)F)(F)F",
"CC1=CC(=C2C(=C1)OC(C(=O)C2(F)F)(F)F)C",
"C1CC2=CC(=C(C=C2C(=O)C1)OC(F)(F)F)F",
"CC1=CC(=C2C(=C1)C(C(C(=O)O2... | [
0.13515245914459229,
0.1305052787065506,
0.12145768105983734,
0.11850577592849731,
0.11810892820358276,
0.11462222784757614,
0.11259514093399048,
0.10969406366348267,
0.10510033369064331,
0.10078448057174683,
0.09960321336984634,
0.0987262949347496,
0.09838193655014038,
0.09626175463199615... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,871 | test | O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1 | [M-H]- | null | null | 247.03877 | 15 | null | null | 1 | 228 | 0.140251 | O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1 | 0.140251 | [
"O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1",
"C1COC2=C1C=CC=C2C(=O)C(C(F)F)(F)F",
"C1COC2=C1C=C(C=C2)C(=O)C(C(F)F)(F)F",
"C1C2=C(CO1)C=C(C=C2)C(=O)C(C(F)F)(F)F",
"C1CC2=CC(=C(C=C2C(=O)C1)OC(F)(F)F)F",
"C1C(C(C1(F)F)(F)F)C2=CC=CC=C2C(=O)O",
"CC1=CC(=C2C(=C1)C(C(C(=O)O2)(F)F)(F)F)C",
"C1C(C1(C(=O)O)C(F)(F)F)C2... | [
0.14025066792964935,
0.1385880708694458,
0.12814444303512573,
0.12523682415485382,
0.10301178693771362,
0.10194259881973267,
0.09960205852985382,
0.0995713621377945,
0.09642229229211807,
0.09602171182632446,
0.0955384224653244,
0.09374403953552246,
0.09367865324020386,
0.09319444000720978,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,872 | test | O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1 | [M-H]- | null | null | 247.03877 | 20 | null | null | 1 | 228 | 0.142295 | O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1 | 0.142295 | [
"O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1",
"C1COC2=C1C=CC=C2C(=O)C(C(F)F)(F)F",
"C1COC2=C1C=C(C=C2)C(=O)C(C(F)F)(F)F",
"C1C2=C(CO1)C=C(C=C2)C(=O)C(C(F)F)(F)F",
"C1CC2=CC(=C(C=C2C(=O)C1)OC(F)(F)F)F",
"C1C(C(C1(F)F)(F)F)C2=CC=CC=C2C(=O)O",
"CC1=CC(=C2C(=C1)C(C(C(=O)O2)(F)F)(F)F)C",
"C1C(C1(C(=O)O)C(F)(F)F)C2... | [
0.1422949731349945,
0.1403641402721405,
0.12997707724571228,
0.12707209587097168,
0.10533260554075241,
0.10376432538032532,
0.10202167183160782,
0.10143648087978363,
0.09862203896045685,
0.09804259985685349,
0.09739799052476883,
0.09611786901950836,
0.09559305012226105,
0.09509159624576569... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,873 | test | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | [M-H]- | null | null | 339.95885 | 20 | null | null | 2 | 89 | 0.118969 | C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I | 0.12398 | [
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I",
"CCOC(=O)C1=C(N2C=C(C=CC2=N1)C#N)I",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=CC(=C(C=C1C(=O)NC2=CN=CN=C2)O)I",
"C... | [
0.12398003041744232,
0.11896852403879166,
0.11617759615182877,
0.10814560204744339,
0.10608702898025513,
0.09959873557090759,
0.09785743057727814,
0.09647290408611298,
0.09440570324659348,
0.09344536066055298,
0.09273403882980347,
0.09159684926271439,
0.08986159414052963,
0.088189728558063... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,874 | test | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | [M-H]- | null | null | 339.95885 | 20 | null | null | 2 | 89 | 0.118706 | C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I | 0.123129 | [
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I",
"CCOC(=O)C1=C(N2C=C(C=CC2=N1)C#N)I",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=CC(=C(C=C1C(=O)NC2=CN=CN=C2)O)I",
"C... | [
0.12312904000282288,
0.11870638281106949,
0.1154918447136879,
0.10650293529033661,
0.10390955209732056,
0.09743700921535492,
0.0956357941031456,
0.09372559189796448,
0.09158017486333847,
0.09071402251720428,
0.08984830975532532,
0.08856029063463211,
0.08798469603061676,
0.08509689569473267... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,875 | test | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | [M-H]- | null | null | 339.95885 | 45 | null | null | 4 | 89 | 0.131429 | C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I | 0.144048 | [
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=CC(=C(N=C1)NC(=O)C2=C(C=NC=C2)I)O",
"C1=CC(=C(C=C1C(=O)NC2=CN=CN=C2)O)I",
"C1=CC(=C(N=C1)NC(=O)C2=CNC(=O)C=C2)I"... | [
0.1440478265285492,
0.13651150465011597,
0.13315072655677795,
0.13142910599708557,
0.11868280917406082,
0.11203530430793762,
0.1117025688290596,
0.10995215177536011,
0.10975144058465958,
0.10900197178125381,
0.10435742139816284,
0.10098159313201904,
0.10066084563732147,
0.10039261728525162... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,876 | test | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | [M-H]- | null | null | 339.95885 | 60 | null | null | 4 | 89 | 0.129514 | C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I | 0.140729 | [
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=CC(=C(N=C1)NC(=O)C2=C(C=NC=C2)I)O",
"C1=CC(=C(C=C1C(=O)NC2=CN=CN=C2)O)I",
"C1=CC(=C(N=C1)NC(=O)C2=CNC(=O)C=C2)I"... | [
0.14072924852371216,
0.13317903876304626,
0.12977184355258942,
0.12951400876045227,
0.11584962904453278,
0.10927639156579971,
0.10914609581232071,
0.10725618898868561,
0.10706060379743576,
0.10628378391265869,
0.1012830138206482,
0.09931835532188416,
0.09799965471029282,
0.0976823344826698... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,877 | test | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | [M-H]- | null | null | 339.95885 | 20 | null | null | 2 | 89 | 0.109367 | C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I | 0.111405 | [
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1",
"CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"CCOC(=O)C1=C(N2C=C(C=CC2=N1)C#N)I",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"C1=CC(=C(C=C1C(=O)NC2=CN=CN=C2)O)I",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C... | [
0.11140529811382294,
0.10936737805604935,
0.10607936978340149,
0.1039285883307457,
0.10090400278568268,
0.09237492829561234,
0.08370471000671387,
0.0828019306063652,
0.08048978447914124,
0.08044252544641495,
0.08008861541748047,
0.07986054569482803,
0.07949205487966537,
0.07673853635787964... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,878 | test | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | [M-H]- | null | null | 339.95885 | 45 | null | null | 4 | 89 | 0.131506 | C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I | 0.144273 | [
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=CC(=C(N=C1)NC(=O)C2=C(C=NC=C2)I)O",
"C1=CC(=C(C=C1C(=O)NC2=CN=CN=C2)O)I",
"C1=CC(=C(C=C1C(=O)NC2=NC=CN=C2)O)I",
... | [
0.14427317678928375,
0.13666094839572906,
0.1332467496395111,
0.13150572776794434,
0.1191069483757019,
0.11301111429929733,
0.11290834844112396,
0.1109921932220459,
0.11068663001060486,
0.1099703386425972,
0.10524724423885345,
0.10303546488285065,
0.10213559120893478,
0.10132725536823273,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,879 | test | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | [M-H]- | null | null | 339.95885 | 60 | null | null | 4 | 89 | 0.12953 | C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I | 0.140736 | [
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=CC(=C(C=C1C(=O)NC2=CN=CN=C2)O)I",
"C1=CC(=C(N=C1)NC(=O)C2=C(C=NC=C2)I)O",
"C1=CC(=C(C=C1C(=O)NC2=NC=CN=C2)O)I",
... | [
0.14073628187179565,
0.1331413984298706,
0.12966038286685944,
0.1295298933982849,
0.11597134917974472,
0.1097416877746582,
0.10971895605325699,
0.10766574740409851,
0.1075604259967804,
0.10672688484191895,
0.10166383534669876,
0.09991927444934845,
0.09865359216928482,
0.09844186902046204,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,880 | test | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | [M-H]- | null | null | 339.95885 | 20 | null | null | 2 | 89 | 0.109481 | C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I | 0.111589 | [
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1",
"CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"CCOC(=O)C1=C(N2C=C(C=CC2=N1)C#N)I",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"C1=CC(=C(C=C1C(=O)NC2=CN=CN=C2)O)I",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C... | [
0.11158908903598785,
0.10948139429092407,
0.10633884370326996,
0.10410809516906738,
0.10115839540958405,
0.09259398281574249,
0.08398594707250595,
0.08304456621408463,
0.08076510578393936,
0.08073937147855759,
0.08031469583511353,
0.08023131638765335,
0.07975708693265915,
0.076993100345134... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,881 | test | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | [M+H]+ | null | null | 341.9734 | 20 | null | null | 3 | 89 | 0.102378 | CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I | 0.109034 | [
"CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I",
"CCOC(=O)C1=C(N2C=C(C=CC2=N1)C#N)I",
"O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1",
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"CCOC(=O)C1=CN2C(=CN=C2C(=C1)C#N)I",
"CC1=NN=C(O1)COC2=C(C=C(C=C2)C#N)I",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"C1=CC... | [
0.10903362929821014,
0.10805395245552063,
0.10237780213356018,
0.0914057120680809,
0.08871914446353912,
0.0877779871225357,
0.0726654976606369,
0.06484197080135345,
0.057942699640989304,
0.05704965069890022,
0.05627451837062836,
0.05547906830906868,
0.05440249666571617,
0.05392684042453766... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,882 | test | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | [M+H]+ | null | null | 341.9734 | 20 | null | null | 1 | 89 | 0.090627 | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | 0.090627 | [
"O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1",
"C1=CC(=NC=C1I)NC(=O)C2=CC(=O)NC=C2",
"C1=CC=C2C(=C1)C(=O)OI2C#CCCN=[N+]=[N-]",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=CC(=NC=C1I)NC(=O)C2=C(C=NC=C2)O",
"C1=CC=NC(=C1)C(=O)NN=CC2=CC=C(O2)I",
"C1=CC(=C(N=C1)NC(=O)C2=CNC(=O)C=C2)I",
"C1=CC(=CN=C1)C(=O)NN=CC2=CC=C(O... | [
0.09062725305557251,
0.07853364944458008,
0.0765584260225296,
0.07250669598579407,
0.07121254503726959,
0.07019886374473572,
0.06995674967765808,
0.06793463230133057,
0.06733296811580658,
0.06535405665636063,
0.06432345509529114,
0.06353068351745605,
0.0630938783288002,
0.06291552633047104... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,883 | test | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | [M+H]+ | null | null | 341.9734 | 60 | null | null | 1 | 89 | 0.078809 | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | 0.078809 | [
"O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1",
"C1=CC(=NC=C1I)NC(=O)C2=CC(=O)NC=C2",
"C1=CC=C2C(=C1)C(=O)OI2C#CCCN=[N+]=[N-]",
"C1=CC(=NC=C1I)NC(=O)C2=C(C=NC=C2)O",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=CC=NC(=C1)C(=O)NN=CC2=CC=C(O2)I",
"C1=CC(=C(N=C1)NC(=O)C2=CNC(=O)C=C2)I",
"C1=CC(=NC=C1I)NC(=O)C2=CNC=CC2=... | [
0.07880903780460358,
0.07230035215616226,
0.07113375514745712,
0.06581045687198639,
0.06337206810712814,
0.06315885484218597,
0.061203304678201675,
0.06099812313914299,
0.060948651283979416,
0.05883057415485382,
0.057861100882291794,
0.05733753368258476,
0.05531594157218933,
0.055097915232... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,884 | test | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | [M+H]+ | null | null | 341.9734 | 30 | null | null | 1 | 89 | 0.081426 | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | 0.081426 | [
"O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1",
"C1=CC=C2C(=C1)C(=O)OI2C#CCCN=[N+]=[N-]",
"C1=CC(=NC=C1I)NC(=O)C2=CC(=O)NC=C2",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=CC=NC(=C1)C(=O)NN=CC2=CC=C(O2)I",
"C1=CC(=CC(=C1)I)C(=O)NC2=NNC(=O)C=C2",
"C1=CC(=CN=C1)C(=O)NN=CC2=CC=C(O2)I",
"C1=CC(=NC=C1I)NC(=O)C2=C(C=NC=C... | [
0.0814257562160492,
0.07183524966239929,
0.06361109018325806,
0.05934290960431099,
0.05596816912293434,
0.05549769103527069,
0.05423234403133392,
0.05401166155934334,
0.05393368750810623,
0.05313851684331894,
0.05275127664208412,
0.050233978778123856,
0.05009131878614426,
0.050079692155122... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,885 | test | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | [M+H]+ | null | null | 341.9734 | 20 | null | null | 1 | 89 | 0.092539 | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | 0.092539 | [
"O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1",
"C1=CC=C2C(=C1)C(=O)OI2C#CCCN=[N+]=[N-]",
"C1=CC(=NC=C1I)NC(=O)C2=CC(=O)NC=C2",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=CC(=C(N=C1)NC(=O)C2=CNC(=O)C=C2)I",
"C1=CC=NC(=C1)C(=O)NN=CC2=CC=C(O2)I",
"C1=CC(=CC(=C1)I)C(=O)NC2=NNC(=O)C=C2",
"C1=CC(=CN=C1)C(=O)NN=CC2=CC=C... | [
0.09253945201635361,
0.07379862666130066,
0.06918460875749588,
0.06777811050415039,
0.06248237565159798,
0.06239510700106621,
0.06213105097413063,
0.06057734414935112,
0.059183791279792786,
0.058763980865478516,
0.058665741235017776,
0.05805026739835739,
0.05754517763853073,
0.057073600590... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,886 | test | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | [M+H]+ | null | null | 341.9734 | 60 | null | null | 1 | 89 | 0.078501 | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | 0.078501 | [
"O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1",
"C1=CC(=NC=C1I)NC(=O)C2=CC(=O)NC=C2",
"C1=CC=C2C(=C1)C(=O)OI2C#CCCN=[N+]=[N-]",
"C1=CC(=NC=C1I)NC(=O)C2=C(C=NC=C2)O",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=CC=NC(=C1)C(=O)NN=CC2=CC=C(O2)I",
"C1=CC(=C(N=C1)NC(=O)C2=CNC(=O)C=C2)I",
"C1=CC(=NC=C1I)NC(=O)C2=CNC=CC2=... | [
0.07850118726491928,
0.07292565703392029,
0.07197247445583344,
0.06657446920871735,
0.06367142498493195,
0.06366080045700073,
0.06164516881108284,
0.06161779537796974,
0.061424221843481064,
0.0596652552485466,
0.058430105447769165,
0.05773239582777023,
0.055970996618270874,
0.0559219941496... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,887 | test | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | [M+H]+ | null | null | 341.9734 | 20 | null | null | 1 | 89 | 0.092377 | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | 0.092377 | [
"O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1",
"C1=CC=C2C(=C1)C(=O)OI2C#CCCN=[N+]=[N-]",
"C1=CC(=NC=C1I)NC(=O)C2=CC(=O)NC=C2",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=CC(=C(N=C1)NC(=O)C2=CNC(=O)C=C2)I",
"C1=CC=NC(=C1)C(=O)NN=CC2=CC=C(O2)I",
"C1=CC(=CC(=C1)I)C(=O)NC2=NNC(=O)C=C2",
"C1=CC(=CN=C1)C(=O)NN=CC2=CC=C... | [
0.09237745404243469,
0.07600481063127518,
0.07097916305065155,
0.06892529129981995,
0.06391166895627975,
0.06390834599733353,
0.06339459121227264,
0.06203712150454521,
0.0612252838909626,
0.060437195003032684,
0.05990738049149513,
0.059615764766931534,
0.05831831693649292,
0.05785027518868... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,888 | test | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | [M+H]+ | null | null | 341.9734 | 30 | null | null | 1 | 89 | 0.081934 | O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 | 0.081934 | [
"O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1",
"C1=CC=C2C(=C1)C(=O)OI2C#CCCN=[N+]=[N-]",
"C1=CC(=NC=C1I)NC(=O)C2=CC(=O)NC=C2",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=CC=NC(=C1)C(=O)NN=CC2=CC=C(O2)I",
"C1=CC(=CC(=C1)I)C(=O)NC2=NNC(=O)C=C2",
"C1=CC(=NC=C1I)NC(=O)C2=C(C=NC=C2)O",
"C1=CC(=CN=C1)C(=O)NN=CC2=CC=C(O... | [
0.08193433284759521,
0.0735374242067337,
0.06505820155143738,
0.060482725501060486,
0.05715833231806755,
0.05666879191994667,
0.05561152845621109,
0.055381499230861664,
0.055252715945243835,
0.054536428302526474,
0.054062023758888245,
0.05139702185988426,
0.05135667324066162,
0.05133378133... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,889 | test | CCOC(=O)c1nc2c(C#N)cccn2c1I | [M+H]+ | null | null | 341.9734 | 20 | null | null | 4 | 89 | 0.107499 | CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I | 0.118202 | [
"CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I",
"CCOC(=O)C1=C(N2C=C(C=CC2=N1)C#N)I",
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"CCOC(=O)c1nc2c(C#N)cccn2c1I",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"C1=C(C=NC=C1N2C=C(C=N2)I)C=CC(=O)O",
"C1=CC(=C(C=C1C(=O)NC2=CN=CN=C2)O)I",
"C1=CC(... | [
0.11820235103368759,
0.11383070051670074,
0.11323768645524979,
0.10749897360801697,
0.10604032129049301,
0.09407278895378113,
0.09002791345119476,
0.08817242085933685,
0.08551067858934402,
0.08483783900737762,
0.08384814113378525,
0.08369839936494827,
0.08253830671310425,
0.081852138042449... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,890 | test | CCOC(=O)c1nc2c(C#N)cccn2c1I | [M+H]+ | null | null | 341.9734 | 20 | null | null | 4 | 89 | 0.103569 | CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I | 0.113168 | [
"CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I",
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"CCOC(=O)C1=C(N2C=C(C=CC2=N1)C#N)I",
"CCOC(=O)c1nc2c(C#N)cccn2c1I",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"C1=C(C=NC=C1N2C=C(C=N2)I)C=CC(=O)O",
"C1=CC(=C(C=C1C(=O)NC2=CN=CN=C2)O)I",
"C1=CC(... | [
0.1131683811545372,
0.11013882607221603,
0.1088191494345665,
0.10356920212507248,
0.10299601405858994,
0.09043161571025848,
0.08409206569194794,
0.08294927328824997,
0.08010707050561905,
0.07970023900270462,
0.07915244251489639,
0.07885551452636719,
0.07845331728458405,
0.07803014665842056... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,891 | test | CCOC(=O)c1nc2c(C#N)cccn2c1I | [M+H]+ | null | null | 341.9734 | 30 | null | null | 4 | 89 | 0.099163 | C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I | 0.10948 | [
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"CCOC(=O)c1nc2c(C#N)cccn2c1I",
"CCOC(=O)C1=C(N2C=C(C=CC2=N1)C#N)I",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=CC(=C(C=C1C(=O)NC2=CN=CN=C2)O)I",
"C1=C... | [
0.10947956889867783,
0.10368140041828156,
0.1024705022573471,
0.09916318207979202,
0.09877412766218185,
0.08843985199928284,
0.07746335864067078,
0.07698521763086319,
0.07398402690887451,
0.073983334004879,
0.07363815605640411,
0.07307468354701996,
0.07156994938850403,
0.070575051009655,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,892 | test | CCOC(=O)c1nc2c(C#N)cccn2c1I | [M+H]+ | null | null | 341.9734 | 60 | null | null | 5 | 89 | 0.10273 | C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I | 0.115037 | [
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"CCOC(=O)C1=C(N2C=C(C=CC2=N1)C#N)I",
"CCOC(=O)c1nc2c(C#N)cccn2c1I",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"C1=CC(=C(C=C1C(=O)NC2=CN=CN=C2)O)I",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=C... | [
0.11503659188747406,
0.1126365065574646,
0.10754577815532684,
0.10732261836528778,
0.10272951424121857,
0.09691085666418076,
0.08738028258085251,
0.08571097254753113,
0.08519956469535828,
0.08485914021730423,
0.08463301509618759,
0.08461213111877441,
0.08170625567436218,
0.0813980996608734... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,893 | test | CCOC(=O)c1nc2c(C#N)cccn2c1I | [M+H]+ | null | null | 341.9734 | 15 | null | null | 4 | 89 | 0.098863 | CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I | 0.104772 | [
"CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I",
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"CCOC(=O)C1=C(N2C=C(C=CC2=N1)C#N)I",
"CCOC(=O)c1nc2c(C#N)cccn2c1I",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"C1=CC(=C(C=C1C(=O)NC2=CN=CN=C2)O)I",
"C1=C(C=NC=C1N2C=C(C=N2)I)C=CC(=O)O",
"C1=CC(... | [
0.1047721728682518,
0.10355357080698013,
0.10070886462926865,
0.09886273741722107,
0.09668835997581482,
0.08198925852775574,
0.0747261568903923,
0.07215148955583572,
0.07212668657302856,
0.07199056446552277,
0.07125462591648102,
0.07096625119447708,
0.0708242878317833,
0.06985387206077576,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,894 | test | CCOC(=O)c1nc2c(C#N)cccn2c1I | [M+H]+ | null | null | 341.9734 | 20 | null | null | 5 | 89 | 0.099743 | C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I | 0.108522 | [
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"CCOC(=O)C1=C(N2C=C(C=CC2=N1)C#N)I",
"CCOC(=O)c1nc2c(C#N)cccn2c1I",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"C1=CC(=C(C=C1C(=O)NC2=CN=CN=C2)O)I",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=C... | [
0.10852228105068207,
0.10580900311470032,
0.10154863446950912,
0.10126172006130219,
0.09974329173564911,
0.0875617042183876,
0.07731684297323227,
0.07612895220518112,
0.07447764277458191,
0.07407906651496887,
0.07406804710626602,
0.07405520975589752,
0.07311860471963882,
0.0725086331367492... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,895 | test | CCOC(=O)c1nc2c(C#N)cccn2c1I | [M+H]+ | null | null | 341.9734 | 60 | null | null | 5 | 89 | 0.102353 | C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I | 0.114701 | [
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"CCOC(=O)C1=C(N2C=C(C=CC2=N1)C#N)I",
"CCOC(=O)c1nc2c(C#N)cccn2c1I",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"C1=CC(=C(C=C1C(=O)NC2=CN=CN=C2)O)I",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=C... | [
0.11470077186822891,
0.11213458329439163,
0.10720525681972504,
0.10681898146867752,
0.1023525521159172,
0.09653665125370026,
0.08691952377557755,
0.085329569876194,
0.08473702520132065,
0.0841922014951706,
0.08418179303407669,
0.08411363512277603,
0.08128359913825989,
0.08103849738836288,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,896 | test | CCOC(=O)c1nc2c(C#N)cccn2c1I | [M+H]+ | null | null | 341.9734 | 20 | null | null | 5 | 89 | 0.099732 | C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I | 0.108564 | [
"C1=CC(=C(C=C1C(=O)N(CC#N)CC#N)O)I",
"CCOC(=O)C1=C(N2C=CC=C(C2=N1)C#N)I",
"C1=CC(=C(C=C1I)C(=O)N(CC#N)CC#N)O",
"CCOC(=O)C1=C(N2C=C(C=CC2=N1)C#N)I",
"CCOC(=O)c1nc2c(C#N)cccn2c1I",
"C1=CC(=CC=C1C=C(C#N)C(=O)NC(=O)N)I",
"C1=CC(=C(C=C1C(=O)NC2=CN=CN=C2)O)I",
"C1=CC(=NN=C1)NC(=O)C2=CC(=C(C=C2)I)O",
"C1=C... | [
0.10856426507234573,
0.10579628497362137,
0.10159105807542801,
0.10124540328979492,
0.09973196685314178,
0.08760552108287811,
0.07733234763145447,
0.07615382969379425,
0.07448025792837143,
0.07409568876028061,
0.07408692687749863,
0.07406650483608246,
0.07313480228185654,
0.072511970996856... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,897 | test | O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 | [M-H]- | null | null | 279.00812 | 20 | null | null | 11 | 222 | 0.086749 | C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O | 0.108347 | [
"C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O",
"C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O",
"C1=CC(=C(C(=C1C=C2C(=O)NC(=S)NC2=O)O)O)O",
"C1=CC2=C(C=C1O)SC(=C2C(=O)N)NC(=O)C(=O)O",
"C1=CC(=C(C=C1O)S)N2C(=O)C(=CNC2=O)C(=O)O",
"C1=CC2=C(C=C1C(=O)O)NC(=S)N(C2=O)CC(=O)O",
"CC1=CC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(=O)O... | [
0.10834693908691406,
0.10501541197299957,
0.0987236499786377,
0.09703564643859863,
0.09524829685688019,
0.09066776931285858,
0.08981677889823914,
0.08978627622127533,
0.08924588561058044,
0.08881662786006927,
0.0867488831281662,
0.08593013882637024,
0.08226995170116425,
0.08051528036594391... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,898 | test | O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 | [M-H]- | null | null | 279.00812 | 20 | null | null | 8 | 222 | 0.089819 | C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O | 0.106835 | [
"C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O",
"C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O",
"C1=CC(=C(C(=C1C=C2C(=O)NC(=S)NC2=O)O)O)O",
"C1=CC2=C(C=C1O)SC(=C2C(=O)N)NC(=O)C(=O)O",
"C1=CC(=C(C=C1O)S)N2C(=O)C(=CNC2=O)C(=O)O",
"CC1=CC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(=O)O1",
"C1=CC2=C(C=C1C(=O)O)NC(=S)N(C2=O)CC(=O)... | [
0.10683530569076538,
0.10602669417858124,
0.09807068109512329,
0.0976555347442627,
0.09489303827285767,
0.09103751927614212,
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0.08981946110725403,
0.08857174217700958,
0.08822048455476761,
0.08821981400251389,
0.087321937084198,
0.08227750658988953,
0.0798744484782219,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,899 | test | O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 | [M-H]- | null | null | 279.00812 | 60 | null | null | 9 | 222 | 0.078592 | C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O | 0.098967 | [
"C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O",
"C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O",
"C1=CC(=C(C(=C1C=C2C(=O)NC(=S)NC2=O)O)O)O",
"C1=CC2=C(C=C1O)SC(=C2C(=O)N)NC(=O)C(=O)O",
"C1=CC(=C(C=C1O)S)N2C(=O)C(=CNC2=O)C(=O)O",
"C1=CC2=C(C=C1C(=O)O)NC(=S)N(C2=O)CC(=O)O",
"CCOC(=O)C1=CN2C=CN3C(=C2O1)C(=O)SC3=O",... | [
0.09896668791770935,
0.09408143162727356,
0.08954541385173798,
0.0892128050327301,
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0.07722024619579315,
0.07688620686531067,
0.07649657130241394,
0.07145629823207855,
0.0710467398166656... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,900 | test | O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 | [M-H]- | null | null | 279.00812 | 15 | null | null | 7 | 222 | 0.093134 | C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O | 0.108961 | [
"C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O",
"C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O",
"C1=CC(=C(C(=C1C=C2C(=O)NC(=S)NC2=O)O)O)O",
"C1=CC2=C(C=C1O)SC(=C2C(=O)N)NC(=O)C(=O)O",
"C1=CC(=C(C=C1O)S)N2C(=O)C(=CNC2=O)C(=O)O",
"CC1=CC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(=O)O1",
"O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1",
"... | [
0.10896116495132446,
0.1079944372177124,
0.09963280707597733,
0.09954145550727844,
0.09770770370960236,
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0.09313401579856873,
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0.09009207785129547,
0.0895962342619896,
0.08905850350856781,
0.08532372117042542,
0.08131716400384903... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,901 | test | O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 | [M-H]- | null | null | 279.00812 | 20 | null | null | 7 | 222 | 0.090553 | C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O | 0.105834 | [
"C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O",
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"C1=CC2=C(C=C1O)SC(=C2C(=O)N)NC(=O)C(=O)O",
"C1=CC(=C(C=C1O)S)N2C(=O)C(=CNC2=O)C(=O)O",
"CC1=CC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(=O)O1",
"O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1",
"... | [
0.10583421587944031,
0.10582335293292999,
0.097434863448143,
0.0973794162273407,
0.09409830719232559,
0.09099134802818298,
0.09055300801992416,
0.0895208790898323,
0.08859914541244507,
0.08801998198032379,
0.08738741278648376,
0.08584867417812347,
0.08227045089006424,
0.07834237068891525,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,902 | test | O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 | [M+H]+ | null | null | 281.02267 | 20 | null | null | 16 | 222 | 0.108232 | C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O | 0.138875 | [
"C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O",
"C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O",
"C1=CC(=C(C=C1O)S)N2C(=O)C(=CNC2=O)C(=O)O",
"C1=CC(=C(C(=C1C=C2C(=O)NC(=S)NC2=O)O)O)O",
"C1=CC=C2C(=C1)C=C(O2)S(=O)(=O)N3C=C(NC3=O)O",
"CC1=CC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(=O)O1",
"C1=CC2=C(C=C1O)SC(=C2C(=O)N)NC(=O)C(... | [
0.1388751119375229,
0.13594771921634674,
0.13065586984157562,
0.12705197930335999,
0.12586215138435364,
0.125348761677742,
0.12444284558296204,
0.12063924223184586,
0.11757038533687592,
0.11726237833499908,
0.11551607400178909,
0.11491475999355316,
0.11340858787298203,
0.11151133477687836,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,903 | test | O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 | [M+H]+ | null | null | 281.02267 | 20 | null | null | 15 | 222 | 0.106891 | C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O | 0.137302 | [
"C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O",
"C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O",
"C1=CC(=C(C=C1O)S)N2C(=O)C(=CNC2=O)C(=O)O",
"C1=CC(=C(C(=C1C=C2C(=O)NC(=S)NC2=O)O)O)O",
"C1=CC2=C(C=C1O)SC(=C2C(=O)N)NC(=O)C(=O)O",
"C1=CC=C2C(=C1)C=C(O2)S(=O)(=O)N3C=C(NC3=O)O",
"CC1=CC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(=... | [
0.13730193674564362,
0.13463890552520752,
0.12803857028484344,
0.1257765293121338,
0.12429849803447723,
0.12239004671573639,
0.12217363715171814,
0.11906866729259491,
0.11647634208202362,
0.11645787209272385,
0.11503095924854279,
0.11306309700012207,
0.11249560117721558,
0.1097011268138885... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,904 | test | O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 | [M+H]+ | null | null | 281.02267 | 60 | null | null | 29 | 222 | 0.095388 | C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O | 0.138424 | [
"C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O",
"C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O",
"C1=CC2=C(C=C1O)SC(=C2C(=O)N)NC(=O)C(=O)O",
"C1=CC(=C(C=C1O)S)N2C(=O)C(=CNC2=O)C(=O)O",
"C1=CC(=C(C(=C1C=C2C(=O)NC(=S)NC2=O)O)O)O",
"CC1=CC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(=O)O1",
"C1=CC(=CC=C1C(=O)O)NC(=O)C2C(=O)NC(=O)S... | [
0.13842418789863586,
0.12907756865024567,
0.12858803570270538,
0.1264968067407608,
0.12409421056509018,
0.1238560602068901,
0.12136388570070267,
0.12044719606637955,
0.11857171356678009,
0.11627797782421112,
0.11286228895187378,
0.11240270733833313,
0.11024034768342972,
0.10949002206325531... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,905 | test | O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 | [M+H]+ | null | null | 281.02267 | 30 | null | null | 20 | 222 | 0.090698 | C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O | 0.127089 | [
"C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O",
"C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O",
"C1=CC2=C(C=C1O)SC(=C2C(=O)N)NC(=O)C(=O)O",
"C1=CC(=C(C=C1O)S)N2C(=O)C(=CNC2=O)C(=O)O",
"C1=CC(=C(C(=C1C=C2C(=O)NC(=S)NC2=O)O)O)O",
"CC1=CC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(=O)O1",
"C1=CC=C2C(=C1)C=C(O2)S(=O)(=O)N3C=C(NC3... | [
0.12708860635757446,
0.12288051843643188,
0.11848200857639313,
0.11704015731811523,
0.11531513929367065,
0.11256945133209229,
0.10947014391422272,
0.10886755585670471,
0.10726030170917511,
0.10632403194904327,
0.10586529225111008,
0.10112029314041138,
0.09907382726669312,
0.098429784178733... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,906 | test | O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 | [M+H]+ | null | null | 281.02267 | 20 | null | null | 10 | 222 | 0.10469 | C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O | 0.123687 | [
"C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O",
"C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O",
"C1=CC(=C(C=C1O)S)N2C(=O)C(=CNC2=O)C(=O)O",
"C1=CC(=C(C(=C1C=C2C(=O)NC(=S)NC2=O)O)O)O",
"CC1=CC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(=O)O1",
"C1=CC2=C(C=C1O)SC(=C2C(=O)N)NC(=O)C(=O)O",
"C1=CC=C2C(=C1)C=C(O2)S(=O)(=O)N3C=C(NC3... | [
0.12368723005056381,
0.12345701456069946,
0.11580675840377808,
0.11345154047012329,
0.11165928840637207,
0.10994023084640503,
0.10870350897312164,
0.1075674295425415,
0.10490008443593979,
0.10469009727239609,
0.1043577492237091,
0.10356996953487396,
0.10124757140874863,
0.09783472865819931... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,907 | test | O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 | [M+H]+ | null | null | 281.02267 | 30 | null | null | 20 | 222 | 0.090706 | C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O | 0.127086 | [
"C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O",
"C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O",
"C1=CC2=C(C=C1O)SC(=C2C(=O)N)NC(=O)C(=O)O",
"C1=CC(=C(C=C1O)S)N2C(=O)C(=CNC2=O)C(=O)O",
"C1=CC(=C(C(=C1C=C2C(=O)NC(=S)NC2=O)O)O)O",
"CC1=CC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(=O)O1",
"C1=CC=C2C(=C1)C=C(O2)S(=O)(=O)N3C=C(NC3... | [
0.12708637118339539,
0.12287396937608719,
0.11847679316997528,
0.1170390322804451,
0.11530721187591553,
0.11256364732980728,
0.10946477204561234,
0.10886484384536743,
0.10725890100002289,
0.10632814466953278,
0.10586421936750412,
0.10112418234348297,
0.09908123314380646,
0.0984393879771232... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,908 | test | O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 | [M+H]+ | null | null | 281.02267 | 60 | null | null | 29 | 222 | 0.095376 | C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O | 0.13843 | [
"C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O",
"C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O",
"C1=CC2=C(C=C1O)SC(=C2C(=O)N)NC(=O)C(=O)O",
"C1=CC(=C(C=C1O)S)N2C(=O)C(=CNC2=O)C(=O)O",
"C1=CC(=C(C(=C1C=C2C(=O)NC(=S)NC2=O)O)O)O",
"CC1=CC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(=O)O1",
"C1=CC(=CC=C1C(=O)O)NC(=O)C2C(=O)NC(=O)S... | [
0.1384299248456955,
0.129093199968338,
0.12859919667243958,
0.1264999657869339,
0.12411130964756012,
0.12386636435985565,
0.12136924266815186,
0.1204577088356018,
0.11856460571289062,
0.1162823885679245,
0.11286664009094238,
0.1123889908194542,
0.11022280156612396,
0.1094752848148346,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,909 | test | O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 | [M+H]+ | null | null | 281.02267 | 20 | null | null | 10 | 222 | 0.104694 | C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O | 0.123688 | [
"C1=CC(=O)NC=C1C=C2C(=O)N(C(=O)S2)CC(=O)O",
"C1=C(C=C(C(=C1O)C=C2C(=O)NC(=S)NC2=O)O)O",
"C1=CC(=C(C=C1O)S)N2C(=O)C(=CNC2=O)C(=O)O",
"C1=CC(=C(C(=C1C=C2C(=O)NC(=S)NC2=O)O)O)O",
"CC1=CC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(=O)O1",
"C1=CC2=C(C=C1O)SC(=C2C(=O)N)NC(=O)C(=O)O",
"C1=CC=C2C(=C1)C=C(O2)S(=O)(=O)N3C=C(NC3... | [
0.12368844449520111,
0.12345726042985916,
0.11580756306648254,
0.11345160007476807,
0.11165918409824371,
0.10994014889001846,
0.10870383679866791,
0.10756884515285492,
0.10490105301141739,
0.1046936884522438,
0.10436031967401505,
0.10357074439525604,
0.10125088691711426,
0.0978365242481231... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,910 | test | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | [M-H]- | null | null | 219.01214 | 20 | null | null | 1 | 230 | 0.136305 | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | 0.136305 | [
"O=C(O)c1ccc(-c2ccc(O)cc2)s1",
"CSC1=C(C2=CC=CC=C2C(=O)C1=O)O",
"C1=CC=C(C=C1)C2=CC(=O)C=CS2(=O)=O",
"C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)CS",
"C1C(=O)C(=O)C(S1)C(=O)C2=CC=CC=C2",
"CS(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"C1=CC=C2C(=C1)C(=S)C(=CO2)CC(=O)O",
"C1C=CC=C(C1=S)OC2=C(OC=C2)C=O",
"CC1=CC2=C(C=C1)OC=C(... | [
0.13630549609661102,
0.11874788999557495,
0.11737163364887238,
0.11697383970022202,
0.11632230877876282,
0.11581526696681976,
0.11453048139810562,
0.11445674300193787,
0.11416468024253845,
0.11408885568380356,
0.11367407441139221,
0.1132047101855278,
0.1131928414106369,
0.11314009130001068... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,911 | test | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | [M-H]- | null | null | 219.01214 | 20 | null | null | 1 | 230 | 0.124678 | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | 0.124678 | [
"O=C(O)c1ccc(-c2ccc(O)cc2)s1",
"CSC1=C(C2=CC=CC=C2C(=O)C1=O)O",
"C1=CC=C(C=C1)C2=CC(=O)C=CS2(=O)=O",
"CS(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"C1C(=O)C(=O)C(S1)C(=O)C2=CC=CC=C2",
"C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)CS",
"C1C=CC=C(C1=S)OC2=C(OC=C2)C=O",
"C1C=CC=C(C1=S)OC2=CC=C(O2)C=O",
"C1=CC=C2C(=C1)C=C(O2)C=C... | [
0.12467799335718155,
0.10303869843482971,
0.10111655294895172,
0.10030034184455872,
0.09936647117137909,
0.09875889122486115,
0.09834912419319153,
0.09787960350513458,
0.09713748097419739,
0.0970679372549057,
0.09695563465356827,
0.09665421396493912,
0.09600692987442017,
0.0955135077238082... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,912 | test | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | [M-H]- | null | null | 219.01214 | 60 | null | null | 1 | 230 | 0.128047 | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | 0.128047 | [
"O=C(O)c1ccc(-c2ccc(O)cc2)s1",
"C1C(=O)C(=O)C(S1)C(=O)C2=CC=CC=C2",
"CSC1=C(C2=CC=CC=C2C(=O)C1=O)O",
"CS(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"C1=CC=C2C(=C1)C=C(O2)C=C(C(=O)O)S",
"C1=CC=C(C=C1)C2=CC(=O)C=CS2(=O)=O",
"C1C=CC=C(C1=S)OC2=CC=C(O2)C=O",
"C1=CC=C2C(=C1)C(=S)C(=CO2)CC(=O)O",
"C1=CC=C2C(=C1)C=C(C(... | [
0.1280474215745926,
0.1059870719909668,
0.10329893231391907,
0.10277915000915527,
0.1025092750787735,
0.10188455879688263,
0.10019756108522415,
0.10014049708843231,
0.09992910176515579,
0.0992622971534729,
0.09850604832172394,
0.09770361334085464,
0.09736929833889008,
0.09623128920793533,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,913 | test | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | [M-H]- | null | null | 219.01214 | 30 | null | null | 1 | 230 | 0.135257 | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | 0.135257 | [
"O=C(O)c1ccc(-c2ccc(O)cc2)s1",
"C1C(=O)C(=O)C(S1)C(=O)C2=CC=CC=C2",
"C1=CC=C(C=C1)C2=CC(=O)C=CS2(=O)=O",
"CS(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"CSC1=C(C2=CC=CC=C2C(=O)C1=O)O",
"C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)CS",
"C1=CC=C2C(=C1)C(=S)C(=CO2)CC(=O)O",
"COC1=C(C(=O)C1=O)SC2=CC=CC=C2",
"C1=CC=C2C(=C1)C=C(O2... | [
0.13525666296482086,
0.10640870779752731,
0.10269507765769958,
0.1021866723895073,
0.10162521153688431,
0.10139515995979309,
0.10108256340026855,
0.09973787516355515,
0.09911692887544632,
0.09806708246469498,
0.09789729118347168,
0.09787479788064957,
0.0972728505730629,
0.09688480198383331... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,914 | test | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | [M-H]- | null | null | 219.01214 | 20 | null | null | 1 | 230 | 0.124213 | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | 0.124213 | [
"O=C(O)c1ccc(-c2ccc(O)cc2)s1",
"C1C(=O)C(=O)C(S1)C(=O)C2=CC=CC=C2",
"CS(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"C1=CC=C(C=C1)C2=CC(=O)C=CS2(=O)=O",
"CSC1=C(C2=CC=CC=C2C(=O)C1=O)O",
"C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)CS",
"C1=CC=C2C(=C1)C(=S)C(=CO2)CC(=O)O",
"COC1=C(C(=O)C1=O)SC2=CC=CC=C2",
"C1=CC=C2C(=C1)C=C(O2... | [
0.12421293556690216,
0.09254768490791321,
0.08956824243068695,
0.08931363373994827,
0.08847595006227493,
0.08728684484958649,
0.08650366961956024,
0.08595564216375351,
0.08557437360286713,
0.08511722087860107,
0.08501069992780685,
0.08450818806886673,
0.08392129838466644,
0.083753436803817... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,915 | test | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | [M-H]- | null | null | 219.01214 | 20 | null | null | 1 | 230 | 0.136649 | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | 0.136649 | [
"O=C(O)c1ccc(-c2ccc(O)cc2)s1",
"CSC1=C(C2=CC=CC=C2C(=O)C1=O)O",
"C1=CC=C(C=C1)C2=CC(=O)C=CS2(=O)=O",
"C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)CS",
"C1C(=O)C(=O)C(S1)C(=O)C2=CC=CC=C2",
"CS(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"C1=CC=C2C(=C1)C(=S)C(=CO2)CC(=O)O",
"C1C=CC=C(C1=S)OC2=C(OC=C2)C=O",
"CC1=CC2=C(C=C1)OC=C(... | [
0.13664861023426056,
0.11918222904205322,
0.11783099919557571,
0.11752959340810776,
0.11679874360561371,
0.11625239998102188,
0.11503703892230988,
0.11493682861328125,
0.11468193680047989,
0.11457238346338272,
0.11412239819765091,
0.11377736926078796,
0.11374892294406891,
0.113665208220481... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,916 | test | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | [M-H]- | null | null | 219.01214 | 20 | null | null | 1 | 230 | 0.123684 | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | 0.123684 | [
"O=C(O)c1ccc(-c2ccc(O)cc2)s1",
"CSC1=C(C2=CC=CC=C2C(=O)C1=O)O",
"C1=CC=C(C=C1)C2=CC(=O)C=CS2(=O)=O",
"CS(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"C1C(=O)C(=O)C(S1)C(=O)C2=CC=CC=C2",
"C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)CS",
"C1C=CC=C(C1=S)OC2=C(OC=C2)C=O",
"C1C=CC=C(C1=S)OC2=CC=C(O2)C=O",
"CC(=O)C1=C(SC2=CC=CC=C2C... | [
0.12368403375148773,
0.10235321521759033,
0.10025861114263535,
0.09948068857192993,
0.09828633815050125,
0.0977112278342247,
0.09754639118909836,
0.09713249653577805,
0.09628284722566605,
0.0962594673037529,
0.0961841344833374,
0.09563516080379486,
0.09512217342853546,
0.09447512030601501,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,917 | test | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | [M-H]- | null | null | 219.01214 | 60 | null | null | 1 | 230 | 0.128165 | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | 0.128165 | [
"O=C(O)c1ccc(-c2ccc(O)cc2)s1",
"C1C(=O)C(=O)C(S1)C(=O)C2=CC=CC=C2",
"CSC1=C(C2=CC=CC=C2C(=O)C1=O)O",
"CS(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"C1=CC=C2C(=C1)C=C(O2)C=C(C(=O)O)S",
"C1=CC=C(C=C1)C2=CC(=O)C=CS2(=O)=O",
"C1C=CC=C(C1=S)OC2=CC=C(O2)C=O",
"C1=CC=C2C(=C1)C(=S)C(=CO2)CC(=O)O",
"C1=CC=C2C(=C1)C=C(C(... | [
0.12816524505615234,
0.10659561306238174,
0.10497690737247467,
0.10392244905233383,
0.10355962067842484,
0.103297159075737,
0.10153787583112717,
0.10140208899974823,
0.10108129680156708,
0.1004936546087265,
0.09984398633241653,
0.09929618239402771,
0.09836432337760925,
0.09773147851228714,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,918 | test | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | [M-H]- | null | null | 219.01214 | 30 | null | null | 1 | 230 | 0.136289 | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | 0.136289 | [
"O=C(O)c1ccc(-c2ccc(O)cc2)s1",
"C1C(=O)C(=O)C(S1)C(=O)C2=CC=CC=C2",
"C1=CC=C(C=C1)C2=CC(=O)C=CS2(=O)=O",
"CS(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"CSC1=C(C2=CC=CC=C2C(=O)C1=O)O",
"C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)CS",
"C1=CC=C2C(=C1)C(=S)C(=CO2)CC(=O)O",
"COC1=C(C(=O)C1=O)SC2=CC=CC=C2",
"C1=CC=C2C(=C1)C=C(O2... | [
0.13628949224948883,
0.10685086995363235,
0.10303974151611328,
0.10264905542135239,
0.10217643529176712,
0.10196290910243988,
0.10136983543634415,
0.09995748102664948,
0.09968743473291397,
0.09855648875236511,
0.09839707612991333,
0.09827149659395218,
0.0977439358830452,
0.0976410433650016... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,919 | test | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | [M-H]- | null | null | 219.01214 | 20 | null | null | 1 | 230 | 0.122667 | O=C(O)c1ccc(-c2ccc(O)cc2)s1 | 0.122667 | [
"O=C(O)c1ccc(-c2ccc(O)cc2)s1",
"C1C(=O)C(=O)C(S1)C(=O)C2=CC=CC=C2",
"CS(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"C1=CC=C(C=C1)C2=CC(=O)C=CS2(=O)=O",
"CSC1=C(C2=CC=CC=C2C(=O)C1=O)O",
"C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)CS",
"C1=CC=C2C(=C1)C(=S)C(=CO2)CC(=O)O",
"COC1=C(C(=O)C1=O)SC2=CC=CC=C2",
"C1=CC=C2C(=C1)C=C(O2... | [
0.12266728281974792,
0.09205586463212967,
0.0891452208161354,
0.08905645459890366,
0.08803030848503113,
0.08664850145578384,
0.08621583133935928,
0.08572298288345337,
0.08502628654241562,
0.08473291993141174,
0.084678053855896,
0.08399180322885513,
0.08358476310968399,
0.08349435776472092,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,920 | test | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | [M-H]- | null | null | 251.00197 | 20 | null | null | 2 | 112 | 0.134095 | COC1=CC(=O)C2=C(C1=O)SC(=C2)C(=O)OC | 0.137779 | [
"COC1=CC(=O)C2=C(C1=O)SC(=C2)C(=O)OC",
"O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1",
"CCOC(=O)C1=C(C(=O)C2=C(C1=O)SC=C2)O",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)O)S(=O)(=O)O",
"CC1=C(C(=O)C2=CC=CC=C2C1=O)S(=O)(=O)O",
"COS(=O)(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"C1=CC=C2C(=C1)C(=O)C(C(S2)C(=O)O)C(=O)O",
"C1=CC(=C2C=C(C=C(C2=C... | [
0.1377793550491333,
0.13409526646137238,
0.13064230978488922,
0.12590178847312927,
0.122047558426857,
0.12184499949216843,
0.11998607963323593,
0.11979110538959503,
0.1192544549703598,
0.11862344294786453,
0.11709656566381454,
0.11641818284988403,
0.1154036819934845,
0.11443591117858887,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,921 | test | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | [M-H]- | null | null | 251.00197 | 20 | null | null | 2 | 112 | 0.126783 | COC1=CC(=O)C2=C(C1=O)SC(=C2)C(=O)OC | 0.129283 | [
"COC1=CC(=O)C2=C(C1=O)SC(=C2)C(=O)OC",
"O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1",
"CCOC(=O)C1=C(C(=O)C2=C(C1=O)SC=C2)O",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)O)S(=O)(=O)O",
"CC1=C(C(=O)C2=CC=CC=C2C1=O)S(=O)(=O)O",
"COC1=CC(=O)C2=C(C1=O)C=C(S2)C(=O)OC",
"C1=CC=C2C(=C1)C(=O)C(C(S2)C(=O)O)C(=O)O",
"COS(=O)(=O)C1=CC(=O)C... | [
0.12928301095962524,
0.1267831176519394,
0.12243712693452835,
0.11286309361457825,
0.11184298992156982,
0.10950816422700882,
0.10885461419820786,
0.10879738628864288,
0.10778459906578064,
0.10664888471364975,
0.10596323758363724,
0.10589685291051865,
0.10494481772184372,
0.1022600457072258... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,922 | test | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | [M-H]- | null | null | 251.00197 | 60 | null | null | 2 | 112 | 0.131447 | COC1=CC(=O)C2=C(C1=O)SC(=C2)C(=O)OC | 0.131825 | [
"COC1=CC(=O)C2=C(C1=O)SC(=C2)C(=O)OC",
"O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1",
"CCOC(=O)C1=C(C(=O)C2=C(C1=O)SC=C2)O",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)O)S(=O)(=O)O",
"COS(=O)(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"CC1=C(C(=O)C2=CC=CC=C2C1=O)S(=O)(=O)O",
"C1=CC(=C2C=C(C=C(C2=C1)O)S(=O)(=O)O)C=O",
"CS(=O)(=O)OC1=CC(=O)C... | [
0.13182541728019714,
0.13144676387310028,
0.12769098579883575,
0.12437014281749725,
0.12408867478370667,
0.11978460103273392,
0.11876574903726578,
0.1180732250213623,
0.11562446504831314,
0.113549143075943,
0.11336648464202881,
0.11303810030221939,
0.1125592514872551,
0.11235073953866959,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,923 | test | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | [M-H]- | null | null | 251.00197 | 15 | null | null | 1 | 112 | 0.118006 | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | 0.118006 | [
"O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1",
"COC1=CC(=O)C2=C(C1=O)SC(=C2)C(=O)OC",
"CCOC(=O)C1=C(C(=O)C2=C(C1=O)SC=C2)O",
"CC1=C(C(=O)C2=CC=CC=C2C1=O)S(=O)(=O)O",
"COS(=O)(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"CS(=O)(=O)OC1=CC(=O)C2=CC=CC=C2C1=O",
"COC1=CC(=O)C2=C(C1=O)C=C(S2)C(=O)OC",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)O)... | [
0.11800556629896164,
0.11165764927864075,
0.10501012206077576,
0.08942706882953644,
0.08924292773008347,
0.08918458223342896,
0.08864011615514755,
0.08835030347108841,
0.08636833727359772,
0.08613499253988266,
0.08314108103513718,
0.08292192965745926,
0.08187266439199448,
0.079896099865436... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,924 | test | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | [M-H]- | null | null | 251.00197 | 20 | null | null | 1 | 112 | 0.123719 | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | 0.123719 | [
"O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1",
"COC1=CC(=O)C2=C(C1=O)SC(=C2)C(=O)OC",
"CCOC(=O)C1=C(C(=O)C2=C(C1=O)SC=C2)O",
"CC1=C(C(=O)C2=CC=CC=C2C1=O)S(=O)(=O)O",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)O)S(=O)(=O)O",
"COC1=CC(=O)C2=C(C1=O)C=C(S2)C(=O)OC",
"CS(=O)(=O)OC1=CC(=O)C2=CC=CC=C2C1=O",
"COS(=O)(=O)C1=CC(=O)C2=CC... | [
0.12371886521577835,
0.11950182914733887,
0.11176379024982452,
0.09764593094587326,
0.09761766344308853,
0.09726201742887497,
0.09680279344320297,
0.09620971977710724,
0.09563504904508591,
0.09446480125188828,
0.09253039211034775,
0.09082441031932831,
0.09062273055315018,
0.088055647909641... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,925 | test | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | [M+H]+ | null | null | 253.01652 | 20 | null | null | 1 | 112 | 0.132841 | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | 0.132841 | [
"O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1",
"COC1=CC(=O)C2=C(C1=O)SC(=C2)C(=O)OC",
"COS(=O)(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"CCOC(=O)C1=C(C(=O)C2=C(C1=O)SC=C2)O",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)O)S(=O)(=O)O",
"CS(=O)(=O)OC1=CC(=O)C2=CC=CC=C2C1=O",
"CC1=C(SC=C1)C2=C(C(=O)C(=O)O2)C(=O)OC",
"C1=CC(=C2C=C(C=C(C2=C1)O)... | [
0.1328411102294922,
0.13179801404476166,
0.13173289597034454,
0.12560097873210907,
0.12453529238700867,
0.11760693788528442,
0.11643798649311066,
0.11607220023870468,
0.11554086953401566,
0.11521925032138824,
0.11493196338415146,
0.11200752854347229,
0.1110963374376297,
0.11083861440420151... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,926 | test | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | [M+H]+ | null | null | 253.01652 | 20 | null | null | 1 | 112 | 0.142831 | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | 0.142831 | [
"O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1",
"COS(=O)(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"COC1=CC(=O)C2=C(C1=O)SC(=C2)C(=O)OC",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)O)S(=O)(=O)O",
"CCOC(=O)C1=C(C(=O)C2=C(C1=O)SC=C2)O",
"COC(=O)C=C1C(=C(C(=O)O1)C2=CC=CS2)O",
"CS(=O)(=O)OC1=CC(=O)C2=CC=CC=C2C1=O",
"CC1=C(SC=C1)C2=C(C(=O)C(=O)... | [
0.1428307443857193,
0.13662035763263702,
0.1352727860212326,
0.12575753033161163,
0.12527048587799072,
0.12268989533185959,
0.12188354134559631,
0.12167008221149445,
0.11997324228286743,
0.1156376525759697,
0.11536702513694763,
0.11405210196971893,
0.11386481672525406,
0.11338840425014496,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,927 | test | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | [M+H]+ | null | null | 253.01652 | 60 | null | null | 1 | 112 | 0.125871 | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | 0.125871 | [
"O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1",
"COS(=O)(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"COC(=O)C=C1C(=C(C(=O)O1)C2=CC=CS2)O",
"COC(=O)C1=CC2=C(C=C(S2)CC=O)OC1=O",
"CC1=C(SC=C1)C2=C(C(=O)C(=O)O2)C(=O)OC",
"C1=CC=C(C=C1)S(=O)(=O)OC(=O)C2=CC=CO2",
"COC(=O)C1=CC(=C(S1)C(=O)C2=CC=CO2)O",
"C=CC(=O)OC(=O)C1=CC=CC=C1C(=O... | [
0.12587128579616547,
0.12586063146591187,
0.11991049349308014,
0.11401314288377762,
0.10985784232616425,
0.10960903018712997,
0.108953557908535,
0.10888703167438507,
0.1078968495130539,
0.10749265551567078,
0.10717662423849106,
0.10666504502296448,
0.10664501786231995,
0.10590174049139023,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,928 | test | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | [M+H]+ | null | null | 253.01652 | 30 | null | null | 1 | 112 | 0.157013 | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | 0.157013 | [
"O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1",
"COC1=CC(=O)C2=C(C1=O)SC(=C2)C(=O)OC",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)O)S(=O)(=O)O",
"CCOC(=O)C1=C(C(=O)C2=C(C1=O)SC=C2)O",
"COS(=O)(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"CS(=O)(=O)OC1=CC(=O)C2=CC=CC=C2C1=O",
"CC1=C(SC=C1)C2=C(C(=O)C(=O)O2)C(=O)OC",
"COC(=O)C=C1C(=C(C(=O)O1)C... | [
0.1570127010345459,
0.15613119304180145,
0.1426106095314026,
0.14176541566848755,
0.14136594533920288,
0.13907204568386078,
0.1383754014968872,
0.13683699071407318,
0.13299739360809326,
0.13244807720184326,
0.13230451941490173,
0.1306362748146057,
0.13039249181747437,
0.1292949765920639,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,929 | test | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | [M+H]+ | null | null | 253.01652 | 20 | null | null | 3 | 112 | 0.126677 | COC1=CC(=O)C2=C(C1=O)SC(=C2)C(=O)OC | 0.134386 | [
"COC1=CC(=O)C2=C(C1=O)SC(=C2)C(=O)OC",
"COS(=O)(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1",
"CCOC(=O)C1=C(C(=O)C2=C(C1=O)SC=C2)O",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)O)S(=O)(=O)O",
"CC1=C(C(=O)C2=CC=CC=C2C1=O)S(=O)(=O)O",
"CS(=O)(=O)OC1=CC(=O)C2=CC=CC=C2C1=O",
"C1=CC(=C2C=C(C=C(C2=C1)O)... | [
0.13438567519187927,
0.12755438685417175,
0.12667720019817352,
0.1255810707807541,
0.12203936278820038,
0.11616519093513489,
0.11562243103981018,
0.11381977051496506,
0.11202684789896011,
0.11036022752523422,
0.10892318189144135,
0.10886787623167038,
0.10807309299707413,
0.1080430001020431... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,930 | test | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | [M+Na]+ | null | null | 274.99846 | 20 | null | null | 112 | 112 | -0.191085 | C1=CC=C(C=C1)SC(CC(=O)[O-])C(=O)C(=O)[O-] | 0.080479 | [
"C1=CC=C(C=C1)SC(CC(=O)[O-])C(=O)C(=O)[O-]",
"C#COC1=CC(=C(C=C1)C(=O)O)SCC(=O)O",
"C1=CC=C(C(=C1)C(=CC(=O)O)C(=O)S)C(=O)O",
"C1=CC(=CC2=CC(=C(C=C21)O)C=O)S(=O)(=O)O",
"COS(=O)(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"C1=CC=C2C(=C1)C=CC=C2OS(=O)(=O)OC=O",
"C=CC(=O)OC(=O)C1=CC=CC=C1C(=O)OS",
"C1=CC=C(C=C1)S(=O)(=... | [
0.08047905564308167,
0.009995760396122932,
0.004305331036448479,
-0.021018242463469505,
-0.024091605097055435,
-0.02514786832034588,
-0.02756701596081257,
-0.03308412805199623,
-0.03775691241025925,
-0.03870249167084694,
-0.041133180260658264,
-0.042161017656326294,
-0.05554879829287529,
-... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,931 | test | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | [M+Na]+ | null | null | 274.99846 | 60 | null | null | 4 | 112 | -0.023589 | C1=CC=C(C=C1)SC(CC(=O)[O-])C(=O)C(=O)[O-] | -0.011551 | [
"C1=CC=C(C=C1)SC(CC(=O)[O-])C(=O)C(=O)[O-]",
"C#COC1=CC(=C(C=C1)C(=O)O)SCC(=O)O",
"COS(=O)(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1",
"C=CC(=O)OC(=O)C1=CC=CC=C1C(=O)OS",
"C1=CC=C(C(=C1)C(=CC(=O)O)C(=O)S)C(=O)O",
"COS(=O)C1=CC2=C(C=C1C=O)C(=O)OC2=C",
"C1=CC2=C(C=C1C(=O)OCCS)C(=O)... | [
-0.011551319621503353,
-0.01649494841694832,
-0.022635802626609802,
-0.02358904853463173,
-0.028737857937812805,
-0.029034461826086044,
-0.02999383956193924,
-0.03521906957030296,
-0.035505231469869614,
-0.036919575184583664,
-0.04382796213030815,
-0.046542637050151825,
-0.04662417992949486,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,932 | test | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | [M+Na]+ | null | null | 274.99846 | 30 | null | null | 112 | 112 | -0.167991 | C1=CC=C(C=C1)SC(CC(=O)[O-])C(=O)C(=O)[O-] | 0.057282 | [
"C1=CC=C(C=C1)SC(CC(=O)[O-])C(=O)C(=O)[O-]",
"C#COC1=CC(=C(C=C1)C(=O)O)SCC(=O)O",
"C1=CC=C(C(=C1)C(=CC(=O)O)C(=O)S)C(=O)O",
"C=CC(=O)OC(=O)C1=CC=CC=C1C(=O)OS",
"C1=CC=C2C(=C1)C=CC=C2OS(=O)(=O)OC=O",
"C1=CC=C(C=C1)S(=O)(=O)OC(=O)C2=CC=CO2",
"C1=CC(=CC2=CC(=C(C=C21)O)C=O)S(=O)(=O)O",
"C1=CC=C2C(=C1)OC(O... | [
0.05728161707520485,
-0.00405002711340785,
-0.011561648920178413,
-0.019493818283081055,
-0.027344074100255966,
-0.028210042044520378,
-0.03713900223374367,
-0.041188567876815796,
-0.04221126437187195,
-0.0434999018907547,
-0.04459931328892708,
-0.04780467972159386,
-0.05011988803744316,
-... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,933 | test | O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1 | [M+Na]+ | null | null | 274.99846 | 20 | null | null | 112 | 112 | -0.172999 | C1=CC=C(C=C1)SC(CC(=O)[O-])C(=O)C(=O)[O-] | 0.076348 | [
"C1=CC=C(C=C1)SC(CC(=O)[O-])C(=O)C(=O)[O-]",
"C#COC1=CC(=C(C=C1)C(=O)O)SCC(=O)O",
"C1=CC=C(C(=C1)C(=CC(=O)O)C(=O)S)C(=O)O",
"C=CC(=O)OC(=O)C1=CC=CC=C1C(=O)OS",
"C1=CC(=CC2=CC(=C(C=C21)O)C=O)S(=O)(=O)O",
"C1=CC=C2C(=C1)C=CC=C2OS(=O)(=O)OC=O",
"COS(=O)(=O)C1=CC(=O)C2=CC=CC=C2C1=O",
"C1=CC=C(C=C1)S(=O)(=... | [
0.07634801417589188,
0.012941363267600536,
0.003577892668545246,
-0.018363669514656067,
-0.024205375462770462,
-0.024446796625852585,
-0.024569354951381683,
-0.026461072266101837,
-0.03346521779894829,
-0.035655707120895386,
-0.037425823509693146,
-0.04034945368766785,
-0.05143989622592926,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,934 | test | COCc1nn2c(-c3ccc(Br)s3)ccnc2n1 | [M+H]+ | null | null | 324.97532 | 20 | null | null | 17 | 238 | 0.070836 | C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br | 0.091727 | [
"C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br",
"CC1=C(C(=O)NC(=S)N1)N=NC2=CC=C(C=C2)Br",
"C1=CC(=C(C=C1N2C=C(C=N2)C(=O)N)Br)C(=S)N",
"C1=CC(=C(C=C1Br)NC(=O)C2=CC=NN2)C(=S)N",
"CCN1C(=O)NN=C1SC2=C(C=CC(=C2)Br)C#N",
"C1=CC(=C(C=C1Br)C(=S)N)N2C=C(C=N2)C(=O)N",
"C#CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"COC1=C(C=C... | [
0.09172745794057846,
0.08509164303541183,
0.08421409875154495,
0.07998763024806976,
0.07904152572154999,
0.07695093005895615,
0.07648727297782898,
0.07598333060741425,
0.07591266930103302,
0.07556963711977005,
0.07460032403469086,
0.07388763874769211,
0.07241113483905792,
0.071909092366695... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,935 | test | COCc1nn2c(-c3ccc(Br)s3)ccnc2n1 | [M+H]+ | null | null | 324.97532 | 20 | null | null | 16 | 238 | 0.066489 | C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br | 0.085292 | [
"C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br",
"CC1=C(C(=O)NC(=S)N1)N=NC2=CC=C(C=C2)Br",
"C1=CC(=C(C=C1N2C=C(C=N2)C(=O)N)Br)C(=S)N",
"C1=CC(=C(C=C1Br)NC(=O)C2=CC=NN2)C(=S)N",
"CCN1C(=O)NN=C1SC2=C(C=CC(=C2)Br)C#N",
"C#CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"COC1=C(C=CC(=C1C#N)N=C(NC#N)SC)Br",
"COC1=C(C=C(C(=C1)... | [
0.0852917954325676,
0.0801616981625557,
0.0775490328669548,
0.07511615008115768,
0.07368743419647217,
0.07211054861545563,
0.07176230847835541,
0.07147786021232605,
0.07031997293233871,
0.07002972066402435,
0.06870473921298981,
0.06823769211769104,
0.06701239198446274,
0.06655257195234299,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,936 | test | COCc1nn2c(-c3ccc(Br)s3)ccnc2n1 | [M+H]+ | null | null | 324.97532 | 60 | null | null | 32 | 238 | 0.067667 | C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br | 0.098942 | [
"C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br",
"C1=CC(=C(C=C1N2C=C(C=N2)C(=O)N)Br)C(=S)N",
"CC1=C(C(=O)NC(=S)N1)N=NC2=CC=C(C=C2)Br",
"CCN1C(=O)NN=C1SC2=C(C=CC(=C2)Br)C#N",
"C1=CC(=C(C=C1Br)NC(=O)C2=CC=NN2)C(=S)N",
"C1=CC(=C(C=C1Br)C(=S)N)N2C=C(C=N2)C(=O)N",
"C1=CC(=C(C=C1Br)N2C=C(C=N2)C(=O)N)C(=S)N",
"COC1=... | [
0.09894150495529175,
0.0923658013343811,
0.08830855786800385,
0.08625038713216782,
0.085974782705307,
0.08388562500476837,
0.0834665298461914,
0.08132237941026688,
0.080988809466362,
0.08089186251163483,
0.08031497895717621,
0.07947828620672226,
0.07897157222032547,
0.07857520133256912,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,937 | test | COCc1nn2c(-c3ccc(Br)s3)ccnc2n1 | [M+H]+ | null | null | 324.97532 | 30 | null | null | 10 | 238 | 0.063215 | C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br | 0.07464 | [
"C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br",
"CC1=C(C(=O)NC(=S)N1)N=NC2=CC=C(C=C2)Br",
"C1=CC(=C(C=C1Br)NC(=O)C2=CC=NN2)C(=S)N",
"COC1=C(C=CC(=C1C#N)N=C(NC#N)SC)Br",
"CCN1C(=O)NN=C1SC2=C(C=CC(=C2)Br)C#N",
"C#CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C1=CC(=C(C=C1N2C=C(C=N2)C(=O)N)Br)C(=S)N",
"COC1=C(C=C(C(=C1)... | [
0.0746399536728859,
0.07436105608940125,
0.06804361194372177,
0.06697815656661987,
0.06656531989574432,
0.06639334559440613,
0.06633710116147995,
0.06583528965711594,
0.06432564556598663,
0.06321457028388977,
0.061524197459220886,
0.060384321957826614,
0.05963036045432091,
0.05960608273744... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,938 | test | COCc1nn2c(-c3ccc(Br)s3)ccnc2n1 | [M+H]+ | null | null | 324.97532 | 20 | null | null | 6 | 238 | 0.059574 | C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br | 0.069156 | [
"C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br",
"CC1=C(C(=O)NC(=S)N1)N=NC2=CC=C(C=C2)Br",
"C1=CC(=C(C=C1Br)NC(=O)C2=CC=NN2)C(=S)N",
"C#CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"CCN1C(=O)NN=C1SC2=C(C=CC(=C2)Br)C#N",
"COCc1nn2c(-c3ccc(Br)s3)ccnc2n1",
"C1=CC(=C(C=C1N2C=C(C=N2)C(=O)N)Br)C(=S)N",
"C#CCN1C(=O)C(=C(C=N1... | [
0.06915571540594101,
0.06817543506622314,
0.06225930154323578,
0.06143985316157341,
0.06032644212245941,
0.059573523700237274,
0.059388745576143265,
0.058979831635951996,
0.05853364244103432,
0.05750534310936928,
0.05602238327264786,
0.05415625497698784,
0.053716178983449936,
0.05284487083... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,939 | test | COCc1nc2nccc(-c3ccc(Br)s3)n2n1 | [M+H]+ | null | null | 324.97532 | 30 | null | null | 5 | 238 | 0.075291 | C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br | 0.086937 | [
"C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br",
"CC1=C(C(=O)NC(=S)N1)N=NC2=CC=C(C=C2)Br",
"C1=CC(=C(C=C1N2C=C(C=N2)C(=O)N)Br)C(=S)N",
"C1=CC(=C(C=C1Br)NC(=O)C2=CC=NN2)C(=S)N",
"COCc1nc2nccc(-c3ccc(Br)s3)n2n1",
"CCN1C(=O)NN=C1SC2=C(C=CC(=C2)Br)C#N",
"C#CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"COC1=C(C=CC(=C1C#N)N... | [
0.0869373008608818,
0.08178194612264633,
0.07932624220848083,
0.07634945213794708,
0.07529102265834808,
0.07490099966526031,
0.0732274278998375,
0.07263843715190887,
0.07253933697938919,
0.07221215218305588,
0.0712895616889,
0.07057178765535355,
0.06972981244325638,
0.06837917864322662,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,940 | test | COCc1nc2nccc(-c3ccc(Br)s3)n2n1 | [M+H]+ | null | null | 324.97532 | 30 | null | null | 5 | 238 | 0.071884 | C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br | 0.081756 | [
"C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br",
"CC1=C(C(=O)NC(=S)N1)N=NC2=CC=C(C=C2)Br",
"C1=CC(=C(C=C1N2C=C(C=N2)C(=O)N)Br)C(=S)N",
"C1=CC(=C(C=C1Br)NC(=O)C2=CC=NN2)C(=S)N",
"COCc1nc2nccc(-c3ccc(Br)s3)n2n1",
"CCN1C(=O)NN=C1SC2=C(C=CC(=C2)Br)C#N",
"C#CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"COC1=C(C=CC(=C1C#N)N... | [
0.08175578713417053,
0.07773657143115997,
0.0739341676235199,
0.0723150297999382,
0.07188413292169571,
0.07055269181728363,
0.06963229179382324,
0.06910927593708038,
0.06871872395277023,
0.06754399091005325,
0.06682194769382477,
0.06513959169387817,
0.06502576172351837,
0.06413133442401886... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,941 | test | COCc1nc2nccc(-c3ccc(Br)s3)n2n1 | [M+H]+ | null | null | 324.97532 | 20 | null | null | 2 | 238 | 0.068502 | C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br | 0.068555 | [
"C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br",
"COCc1nc2nccc(-c3ccc(Br)s3)n2n1",
"CC1=C(C(=O)NC(=S)N1)N=NC2=CC=C(C=C2)Br",
"C1=CC(=C(C=C1Br)NC(=O)C2=CC=NN2)C(=S)N",
"C#CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"CCN1C(=O)NN=C1SC2=C(C=CC(=C2)Br)C#N",
"C#CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C1=CC(=C(C=C1N2C=C(C=N2)C... | [
0.0685548484325409,
0.06850195676088333,
0.06837041676044464,
0.06223907694220543,
0.06166475638747215,
0.06046835333108902,
0.05919313058257103,
0.05845265090465546,
0.05812082067131996,
0.056909266859292984,
0.05643925815820694,
0.053998809307813644,
0.05369888246059418,
0.05280934646725... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,942 | test | COCc1nc2nccc(-c3ccc(Br)s3)n2n1 | [M+H]+ | null | null | 324.97532 | 60 | null | null | 32 | 238 | 0.062263 | C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br | 0.093054 | [
"C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br",
"C1=CC(=C(C=C1N2C=C(C=N2)C(=O)N)Br)C(=S)N",
"CC1=C(C(=O)NC(=S)N1)N=NC2=CC=C(C=C2)Br",
"C1=CC(=C(C=C1Br)NC(=O)C2=CC=NN2)C(=S)N",
"CCN1C(=O)NN=C1SC2=C(C=CC(=C2)Br)C#N",
"C1=CC(=C(C=C1Br)C(=S)N)N2C=C(C=N2)C(=O)N",
"COC1=C(C=CC(=C1C#N)N=C(NC#N)SC)Br",
"C1=CC(=C(C=C... | [
0.09305353462696075,
0.08721884340047836,
0.08361029624938965,
0.0812082588672638,
0.08087802678346634,
0.07884050160646439,
0.07843176275491714,
0.07804149389266968,
0.07785216718912125,
0.0760868713259697,
0.07507326453924179,
0.07469382882118225,
0.07377277314662933,
0.07371551543474197... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,943 | test | COCc1nc2nccc(-c3ccc(Br)s3)n2n1 | [M+H]+ | null | null | 324.97532 | 30 | null | null | 3 | 238 | 0.069149 | CC1=C(C(=O)NC(=S)N1)N=NC2=CC=C(C=C2)Br | 0.073427 | [
"CC1=C(C(=O)NC(=S)N1)N=NC2=CC=C(C=C2)Br",
"C1=C2C(=C(N=N1)CCC(C#N)NC=O)C(=CS2)Br",
"COCc1nc2nccc(-c3ccc(Br)s3)n2n1",
"C1=CC(=C(C=C1Br)NC(=O)C2=CC=NN2)C(=S)N",
"COC1=C(C=CC(=C1C#N)N=C(NC#N)SC)Br",
"C#CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"CCN1C(=O)NN=C1SC2=C(C=CC(=C2)Br)C#N",
"C1=CC(=C(C=C1N2C=C(C=N2)C(=... | [
0.07342680543661118,
0.07325314730405807,
0.06914927065372467,
0.06702569872140884,
0.06570617854595184,
0.06557567417621613,
0.06553443521261215,
0.06478071212768555,
0.06443901360034943,
0.0634661614894867,
0.06076548993587494,
0.05920848995447159,
0.05856301262974739,
0.0585225671529769... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,944 | test | O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1 | [M-H]- | null | null | 252.05901 | 20 | null | null | 1 | 583 | 0.098444 | O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1 | 0.098444 | [
"O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3F)F",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1=CC2=C(C=CC=N2)C(=C1)OC(C(=O)NN)(F)F",
"C1=CC2=C(C=CC(=O)N2)C=C1C(C(=O)NN)(F)F",
"C1CC1N2C3=CC(=C(C=C3C(=O)N(C2=O)N)F)F",
"C1CC1C2=NC3=C(C=... | [
0.09844368696212769,
0.0962166041135788,
0.09607559442520142,
0.09369400888681412,
0.08537226170301437,
0.0849737823009491,
0.08462459594011307,
0.08204935491085052,
0.07796182483434677,
0.07757053524255753,
0.07474009692668915,
0.07340782880783081,
0.07320988923311234,
0.07299315929412842... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,945 | test | O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1 | [M-H]- | null | null | 252.05901 | 20 | null | null | 1 | 583 | 0.087124 | O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1 | 0.087124 | [
"O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3F)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1=CC2=C(C=CC(=O)N2)C=C1C(C(=O)NN)(F)F",
"C1=CC2=C(C=CC=N2)C(=C1)OC(C(=O)NN)(F)F",
"C1CC1N2C3=CC(=C(C=C3C(=O)N(C2=O)N)F)F",
"C1=CC(=CC=C1C2=C... | [
0.08712376654148102,
0.08257745951414108,
0.08187995851039886,
0.07797099649906158,
0.07408636808395386,
0.07251877337694168,
0.06870196759700775,
0.06589821726083755,
0.06501048803329468,
0.06407088041305542,
0.06371051073074341,
0.06355289369821548,
0.06256338208913803,
0.061283156275749... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,946 | test | O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1 | [M-H]- | null | null | 252.05901 | 60 | null | null | 3 | 583 | 0.072854 | C1=CC2=C(C=CC(=O)N2)C=C1C(C(=O)NN)(F)F | 0.084249 | [
"C1=CC2=C(C=CC(=O)N2)C=C1C(C(=O)NN)(F)F",
"C1=CC2=C(C=CC=N2)C(=C1)OC(C(=O)NN)(F)F",
"O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1",
"CC(=O)C1=C(NC2=C(N1)C(=CC(=C2)F)F)C(=O)N",
"C1=CC=C2C(=C1)C=C(C=N2)OC(C(=O)NN)(F)F",
"CC(C(=O)N)N=C1C2=CC(=C(C=C2C(=O)N1)F)F",
"C1=CC(=C(C=C1CNC(=O)C(=O)NCC#N)F)F",
"C1=CC=C2C(=C1)... | [
0.08424870669841766,
0.07858550548553467,
0.0728537067770958,
0.06656597554683685,
0.06513600796461105,
0.06432073563337326,
0.06416890770196915,
0.06318868696689606,
0.0631817951798439,
0.06159505248069763,
0.061159245669841766,
0.05957233905792236,
0.05906099081039429,
0.0589092373847961... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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