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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
508,747 | test | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | [M+FA]- | null | null | 349.04123 | 20 | null | null | 1 | 126 | 0.058575 | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | 0.058575 | [
"NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O",
"CS(=O)C1=NC2=NC=C(N=C2C(=O)N1)C3=CC=C(C=C3)F",
"CCN1C(=O)C2=C(C3=C(O2)C=C(C=C3)F)N4C1=NNC4=S",
"CC1=NN2C(=O)C(=CN=C2S1)NC(=O)C3=CC=C(C=C3)F",
"CSC1=NC=C2C=C(C(=O)NC2=N1)OC3=NC=C(C=C3)F",
"COC1=CC(=CC(=C1)C2=C3C(=O)NC=NC3=NC(=S)N2)F",
"C1=CC=C(C(=C1)C(=O)CN2C(=O)N... | [
0.058575063943862915,
0.05309102684259415,
0.04454990103840828,
0.04086889699101448,
0.04053352773189545,
0.03713776171207428,
0.03590540587902069,
0.03397604823112488,
0.032759442925453186,
0.032504450529813766,
0.03139638900756836,
0.030079809948801994,
0.028964664787054062,
0.0267304517... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,748 | test | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | [M+FA]- | null | null | 349.04123 | 20 | null | null | 1 | 126 | 0.057621 | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | 0.057621 | [
"NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O",
"CS(=O)C1=NC2=NC=C(N=C2C(=O)N1)C3=CC=C(C=C3)F",
"CCN1C(=O)C2=C(C3=C(O2)C=C(C=C3)F)N4C1=NNC4=S",
"CC1=NN2C(=O)C(=CN=C2S1)NC(=O)C3=CC=C(C=C3)F",
"CSC1=NC=C2C=C(C(=O)NC2=N1)OC3=NC=C(C=C3)F",
"COC1=CC(=CC(=C1)C2=C3C(=O)NC=NC3=NC(=S)N2)F",
"C1=CC=C(C(=C1)C(=O)CN2C(=O)N... | [
0.057621486485004425,
0.0480608306825161,
0.03888325393199921,
0.03643134608864784,
0.034949637949466705,
0.03221261501312256,
0.03177737444639206,
0.029030077159404755,
0.02851780876517296,
0.025986960157752037,
0.025210551917552948,
0.024958865717053413,
0.022864606231451035,
0.021451802... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,749 | test | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | [M+FA]- | null | null | 349.04123 | 60 | null | null | 1 | 126 | 0.051465 | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | 0.051465 | [
"NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O",
"CS(=O)C1=NC2=NC=C(N=C2C(=O)N1)C3=CC=C(C=C3)F",
"CCN1C(=O)C2=C(C3=C(O2)C=C(C=C3)F)N4C1=NNC4=S",
"CC1=NN2C(=O)C(=CN=C2S1)NC(=O)C3=CC=C(C=C3)F",
"CSC1=NC=C2C=C(C(=O)NC2=N1)OC3=NC=C(C=C3)F",
"C1=CC=C(C(=C1)C(=O)CN2C(=O)N(N=N2)C3=CC=CS3)F",
"COC1=CC(=CC(=C1)C2=C3C(=O)... | [
0.05146478861570358,
0.04658941552042961,
0.03745981678366661,
0.03304335102438927,
0.03142382204532623,
0.03137269243597984,
0.028860606253147125,
0.02762049250304699,
0.026249267160892487,
0.023568294942378998,
0.020864281803369522,
0.020146310329437256,
0.01837625913321972,
0.0177115108... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,750 | test | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | [M+FA]- | null | null | 349.04123 | 15 | null | null | 1 | 126 | 0.058868 | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | 0.058868 | [
"NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O",
"CS(=O)C1=NC2=NC=C(N=C2C(=O)N1)C3=CC=C(C=C3)F",
"CC1=NN2C(=O)C(=CN=C2S1)NC(=O)C3=CC=C(C=C3)F",
"CCN1C(=O)C2=C(C3=C(O2)C=C(C=C3)F)N4C1=NNC4=S",
"CSC1=NC=C2C=C(C(=O)NC2=N1)OC3=NC=C(C=C3)F",
"C1=CC=C(C(=C1)C(=O)CN2C(=O)N(N=N2)C3=CC=CS3)F",
"COC1=CC(=CC(=C1)C2=C3C(=O)... | [
0.05886794626712799,
0.04365270957350731,
0.03507326915860176,
0.033031854778528214,
0.0321112759411335,
0.029613591730594635,
0.029606444761157036,
0.026741020381450653,
0.026362888514995575,
0.023151181638240814,
0.022402452304959297,
0.021921789273619652,
0.020261822268366814,
0.0182358... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,751 | test | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | [M+FA]- | null | null | 349.04123 | 20 | null | null | 1 | 126 | 0.052106 | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | 0.052106 | [
"NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O",
"CS(=O)C1=NC2=NC=C(N=C2C(=O)N1)C3=CC=C(C=C3)F",
"CCN1C(=O)C2=C(C3=C(O2)C=C(C=C3)F)N4C1=NNC4=S",
"CC1=NN2C(=O)C(=CN=C2S1)NC(=O)C3=CC=C(C=C3)F",
"CSC1=NC=C2C=C(C(=O)NC2=N1)OC3=NC=C(C=C3)F",
"C1=CC=C(C(=C1)C(=O)CN2C(=O)N(N=N2)C3=CC=CS3)F",
"COC1=CC(=CC(=C1)C2=C3C(=O)... | [
0.05210624635219574,
0.04550296068191528,
0.03593125194311142,
0.03172459080815315,
0.03036152943968773,
0.029650436714291573,
0.027741245925426483,
0.02576262690126896,
0.025547673925757408,
0.02178674377501011,
0.019657118245959282,
0.018948988988995552,
0.016683407127857208,
0.016591664... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,752 | test | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | [M+H]+ | null | null | 305.0503 | 30 | null | null | 1 | 126 | 0.078402 | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | 0.078402 | [
"NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O",
"CS(=O)C1=NC2=NC=C(N=C2C(=O)N1)C3=CC=C(C=C3)F",
"CCN1C(=O)C2=C(C3=C(O2)C=C(C=C3)F)N4C1=NNC4=S",
"CSC1=NC=C2C=C(C(=O)NC2=N1)OC3=NC=C(C=C3)F",
"CC1=NN2C(=O)C(=CN=C2S1)NC(=O)C3=CC=C(C=C3)F",
"COC1=CC(=CC(=C1)C2=C3C(=O)NC=NC3=NC(=S)N2)F",
"CN1C(=O)C=CC(=N1)C(=O)NC2=NC... | [
0.07840174436569214,
0.0713590756058693,
0.06093307584524155,
0.05650399625301361,
0.053901493549346924,
0.052183374762535095,
0.051118671894073486,
0.047680627554655075,
0.04643101617693901,
0.04568512737751007,
0.04549074172973633,
0.045036353170871735,
0.044326238334178925,
0.0439543426... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,753 | test | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | [M+H]+ | null | null | 305.0503 | 30 | null | null | 1 | 126 | 0.066754 | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | 0.066754 | [
"NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O",
"CS(=O)C1=NC2=NC=C(N=C2C(=O)N1)C3=CC=C(C=C3)F",
"CC1=NN2C(=O)C(=CN=C2S1)NC(=O)C3=CC=C(C=C3)F",
"CSC1=NC=C2C=C(C(=O)NC2=N1)OC3=NC=C(C=C3)F",
"COC1=CC(=CC(=C1)C2=C3C(=O)NC=NC3=NC(=S)N2)F",
"CN1C(=O)C=CC(=N1)C(=O)NC2=NC3=C(S2)C=C(C=C3)F",
"C1=CN(C(=O)C(=O)N1)CC2=C(C=... | [
0.06675431877374649,
0.03474724665284157,
0.031100241467356682,
0.026134872809052467,
0.02543727681040764,
0.02510790340602398,
0.02242167666554451,
0.01995607279241085,
0.018257660791277885,
0.017944684252142906,
0.016933783888816833,
0.016070697456598282,
0.015083182603120804,
0.01472827... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,754 | test | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | [M+H]+ | null | null | 305.0503 | 30 | null | null | 1 | 126 | 0.066754 | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | 0.066754 | [
"NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O",
"CS(=O)C1=NC2=NC=C(N=C2C(=O)N1)C3=CC=C(C=C3)F",
"CC1=NN2C(=O)C(=CN=C2S1)NC(=O)C3=CC=C(C=C3)F",
"CSC1=NC=C2C=C(C(=O)NC2=N1)OC3=NC=C(C=C3)F",
"COC1=CC(=CC(=C1)C2=C3C(=O)NC=NC3=NC(=S)N2)F",
"CN1C(=O)C=CC(=N1)C(=O)NC2=NC3=C(S2)C=C(C=C3)F",
"C1=CN(C(=O)C(=O)N1)CC2=C(C=... | [
0.06675431877374649,
0.03474724665284157,
0.031100241467356682,
0.026134872809052467,
0.02543727681040764,
0.02510790340602398,
0.02242167666554451,
0.01995607279241085,
0.018257660791277885,
0.017944684252142906,
0.016933783888816833,
0.016070697456598282,
0.015083182603120804,
0.01472827... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,755 | test | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | [M+H]+ | null | null | 305.0503 | 30 | null | null | 1 | 126 | 0.06676 | NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O | 0.06676 | [
"NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O",
"CS(=O)C1=NC2=NC=C(N=C2C(=O)N1)C3=CC=C(C=C3)F",
"CC1=NN2C(=O)C(=CN=C2S1)NC(=O)C3=CC=C(C=C3)F",
"CSC1=NC=C2C=C(C(=O)NC2=N1)OC3=NC=C(C=C3)F",
"COC1=CC(=CC(=C1)C2=C3C(=O)NC=NC3=NC(=S)N2)F",
"CN1C(=O)C=CC(=N1)C(=O)NC2=NC3=C(S2)C=C(C=C3)F",
"C1=CN(C(=O)C(=O)N1)CC2=C(C=... | [
0.06675983220338821,
0.03474954143166542,
0.031102392822504044,
0.026136526837944984,
0.02543925866484642,
0.025109894573688507,
0.02242353931069374,
0.019960368052124977,
0.018258562311530113,
0.017947493121027946,
0.016937119886279106,
0.016072150319814682,
0.01508528832346201,
0.0147303... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,756 | test | O=c1c2ccccc2[se]n1-c1ccccc1 | [M+H]+ | null | null | 275.99221 | 45 | null | null | 18 | 22 | -0.001191 | C#CCC1=C(C=CC=C1C(=O)N)C(=[Se])C#C | 0.086883 | [
"C#CCC1=C(C=CC=C1C(=O)N)C(=[Se])C#C",
"C1=CC=C2C=C(C=CC2=C1)C(=O)C[Se]C#N",
"C1=CC=C(C=C1)[Se]C(=CC2=CC=CO2)C#N",
"C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3[Se]2",
"C1=CC=C2C(=C1)C=CC=C2C(=O)C[Se]C#N",
"CC1=CC2=C(C=C1)[Se]C3=C(C2=O)C=CC=N3",
"CC(=O)[Se]C1=CC2=C(C=C1)C=C(C=C2)C#N",
"C1=CC=C2C(=C1)C(=O)NC3=CC=CC=... | [
0.08688348531723022,
0.047471024096012115,
0.03568686172366142,
0.027214426547288895,
0.025880888104438782,
0.018741678446531296,
0.015770940110087395,
0.013460451737046242,
0.011590193957090378,
0.010465488769114017,
0.008763719350099564,
0.007082749158143997,
0.006404329556971788,
0.0060... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,757 | test | O=c1c2ccccc2[se]n1-c1ccccc1 | [M+H]+ | null | null | 275.99221 | 45 | null | null | 17 | 22 | -0.008323 | C#CCC1=C(C=CC=C1C(=O)N)C(=[Se])C#C | 0.071977 | [
"C#CCC1=C(C=CC=C1C(=O)N)C(=[Se])C#C",
"C1=CC=C2C=C(C=CC2=C1)C(=O)C[Se]C#N",
"C1=CC=C(C=C1)[Se]C(=CC2=CC=CO2)C#N",
"C1=CC=C2C(=C1)C=CC=C2C(=O)C[Se]C#N",
"C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3[Se]2",
"CC1=CC2=C(C=C1)[Se]C3=C(C2=O)C=CC=N3",
"CC(=O)[Se]C1=CC2=C(C=C1)C=C(C=C2)C#N",
"C1=CC=C2C(=C1)C(=O)NC3=CC=CC=... | [
0.07197737693786621,
0.040305428206920624,
0.03019235096871853,
0.01650395616889,
0.016292981803417206,
0.014090294018387794,
0.005987145006656647,
0.0031749503687024117,
0.0022212108597159386,
0.0017682998441159725,
0.001244432758539915,
-0.0018081055022776127,
-0.002115904353559017,
-0.0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,758 | test | O=c1c2ccccc2[se]n1-c1ccccc1 | [M+H]+ | null | null | 275.99221 | 60 | null | null | 15 | 22 | 0.003873 | C#CCC1=C(C=CC=C1C(=O)N)C(=[Se])C#C | 0.088835 | [
"C#CCC1=C(C=CC=C1C(=O)N)C(=[Se])C#C",
"C1=CC=C2C=C(C=CC2=C1)C(=O)C[Se]C#N",
"C1=CC=C(C=C1)[Se]C(=CC2=CC=CO2)C#N",
"C1=CC=C2C(=C1)C=CC=C2C(=O)C[Se]C#N",
"C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3[Se]2",
"CC(=O)[Se]C1=CC2=C(C=C1)C=C(C=C2)C#N",
"CC1=CC2=C(C=C1)[Se]C3=C(C2=O)C=CC=N3",
"C1=CC=C2C(=C1)C(=O)NC3=CC=CC=... | [
0.08883538842201233,
0.05170192942023277,
0.03733742609620094,
0.03139764815568924,
0.027387406677007675,
0.020140577107667923,
0.01758202165365219,
0.013574985787272453,
0.010673657059669495,
0.010417339392006397,
0.009888769127428532,
0.00891934148967266,
0.0075058056972920895,
0.0073744... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,759 | test | O=c1c2ccccc2[se]n1-c1ccccc1 | [M+H]+ | null | null | 275.99221 | 20 | null | null | 4 | 22 | 0.011293 | C#CCC1=C(C=CC=C1C(=O)N)C(=[Se])C#C | 0.0491 | [
"C#CCC1=C(C=CC=C1C(=O)N)C(=[Se])C#C",
"C1=CC=C2C=C(C=CC2=C1)C(=O)C[Se]C#N",
"C1=CC=C(C=C1)[Se]C(=CC2=CC=CO2)C#N",
"O=c1c2ccccc2[se]n1-c1ccccc1",
"CC1=CC2=C(C=C1)[Se]C3=C(C2=O)C=CC=N3",
"C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3[Se]2",
"C1=CC=C2C(=C1)C=CC=C2C(=O)C[Se]C#N",
"C1=CC=C2C(=C1)C(=O)C=CN2C3=CC=C[Se]3",... | [
0.04909999668598175,
0.02793980948626995,
0.022460121661424637,
0.011292902752757072,
0.00815650261938572,
0.004179113544523716,
0.0032322201877832413,
-0.0026832823641598225,
-0.004581133835017681,
-0.006655131466686726,
-0.007184237241744995,
-0.009466685354709625,
-0.009984219446778297,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,760 | test | O=c1c2ccccc2[se]n1-c1ccccc1 | [M+H]+ | null | null | 275.99221 | 45 | null | null | 13 | 22 | 0.007336 | C#CCC1=C(C=CC=C1C(=O)N)C(=[Se])C#C | 0.085202 | [
"C#CCC1=C(C=CC=C1C(=O)N)C(=[Se])C#C",
"C1=CC=C2C=C(C=CC2=C1)C(=O)C[Se]C#N",
"C1=CC=C(C=C1)[Se]C(=CC2=CC=CO2)C#N",
"C1=CC=C2C(=C1)C=CC=C2C(=O)C[Se]C#N",
"C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3[Se]2",
"CC1=CC2=C(C=C1)[Se]C3=C(C2=O)C=CC=N3",
"CC(=O)[Se]C1=CC2=C(C=C1)C=C(C=C2)C#N",
"C1=CC=C2C(=C1)C(=O)NC3=CC=CC=... | [
0.08520248532295227,
0.04890783503651619,
0.0363667756319046,
0.028238091617822647,
0.0277104414999485,
0.01779921166598797,
0.017790537327528,
0.013948039151728153,
0.010888665914535522,
0.010643278248608112,
0.010591800324618816,
0.008660813793540001,
0.007336491718888283,
0.007301402743... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,761 | test | O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1 | [M-H]- | null | null | 321.97687 | 20 | null | null | 5 | 73 | 0.09563 | CC(=C)C(=O)N1C(=O)C(=CC2=CC=C(C=C2)Cl)SC1=S | 0.119989 | [
"CC(=C)C(=O)N1C(=O)C(=CC2=CC=C(C=C2)Cl)SC1=S",
"CSC1=C(C=C(C=C1)C2=CC(=C(C(=O)O2)C#N)SC)Cl",
"CC1=CC=C(S1)C=C(C#N)S(=O)(=O)C2=CC=C(C=C2)Cl",
"CC1=C(SC=C1)C=C(C#N)S(=O)(=O)C2=CC=C(C=C2)Cl",
"O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1",
"CC1=CSC(=C1)C=C(C#N)S(=O)(=O)C2=CC=C(C=C2)Cl",
"CCSC1=C(C(=C(S1)C(=O)C2=CC=... | [
0.1199888363480568,
0.10852058976888657,
0.10399764031171799,
0.10099437832832336,
0.09562994539737701,
0.09455186128616333,
0.0940026193857193,
0.09188847243785858,
0.08903831243515015,
0.0882757231593132,
0.08590243011713028,
0.08465121686458588,
0.08278021216392517,
0.08146421611309052,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,762 | test | O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1 | [M-H]- | null | null | 321.97687 | 20 | null | null | 7 | 73 | 0.088873 | CC(=C)C(=O)N1C(=O)C(=CC2=CC=C(C=C2)Cl)SC1=S | 0.116831 | [
"CC(=C)C(=O)N1C(=O)C(=CC2=CC=C(C=C2)Cl)SC1=S",
"CSC1=C(C=C(C=C1)C2=CC(=C(C(=O)O2)C#N)SC)Cl",
"CC1=CC=C(S1)C=C(C#N)S(=O)(=O)C2=CC=C(C=C2)Cl",
"CC1=C(SC=C1)C=C(C#N)S(=O)(=O)C2=CC=C(C=C2)Cl",
"CC1=CSC(=C1)C=C(C#N)S(=O)(=O)C2=CC=C(C=C2)Cl",
"COC(=O)C1=C(C(=C(S1)SC)C#N)C2=CC=C(C=C2)Cl",
"O=C(NCc1ccc(-c2ccsc2... | [
0.11683079600334167,
0.10380405932664871,
0.10269264876842499,
0.09884463995695114,
0.09136983752250671,
0.09015811234712601,
0.08887311071157455,
0.08764396607875824,
0.08651133626699448,
0.08284782618284225,
0.08199381828308105,
0.08193600177764893,
0.08170627802610397,
0.081512697041034... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,763 | test | O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1 | [M-H]- | null | null | 321.97687 | 60 | null | null | 5 | 73 | 0.094014 | CC(=C)C(=O)N1C(=O)C(=CC2=CC=C(C=C2)Cl)SC1=S | 0.116723 | [
"CC(=C)C(=O)N1C(=O)C(=CC2=CC=C(C=C2)Cl)SC1=S",
"CSC1=C(C=C(C=C1)C2=CC(=C(C(=O)O2)C#N)SC)Cl",
"CC1=CC=C(S1)C=C(C#N)S(=O)(=O)C2=CC=C(C=C2)Cl",
"CC1=C(SC=C1)C=C(C#N)S(=O)(=O)C2=CC=C(C=C2)Cl",
"O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1",
"CCSC1=C(C(=C(S1)C(=O)C2=CC=C(C=C2)Cl)O)C#N",
"CC1=CSC(=C1)C=C(C#N)S(=O)(=O)... | [
0.1167227178812027,
0.10582029074430466,
0.10091898590326309,
0.09779347479343414,
0.09401360154151917,
0.09269935637712479,
0.0922178253531456,
0.08771811425685883,
0.08618522435426712,
0.0851198211312294,
0.08318006247282028,
0.0813201367855072,
0.08058933913707733,
0.07947669178247452,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,764 | test | O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1 | [M-H]- | null | null | 321.97687 | 30 | null | null | 6 | 73 | 0.087153 | CC(=C)C(=O)N1C(=O)C(=CC2=CC=C(C=C2)Cl)SC1=S | 0.113226 | [
"CC(=C)C(=O)N1C(=O)C(=CC2=CC=C(C=C2)Cl)SC1=S",
"CSC1=C(C=C(C=C1)C2=CC(=C(C(=O)O2)C#N)SC)Cl",
"CC1=CC=C(S1)C=C(C#N)S(=O)(=O)C2=CC=C(C=C2)Cl",
"CC1=C(SC=C1)C=C(C#N)S(=O)(=O)C2=CC=C(C=C2)Cl",
"CC1=CSC(=C1)C=C(C#N)S(=O)(=O)C2=CC=C(C=C2)Cl",
"O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1",
"COC(=O)C1=C(C(=C(S1)SC)C#N)... | [
0.11322615295648575,
0.09882006049156189,
0.09875191003084183,
0.09442340582609177,
0.08729151636362076,
0.08715327829122543,
0.08635596185922623,
0.08480088412761688,
0.08301721513271332,
0.07832570374011993,
0.07808540761470795,
0.07765916734933853,
0.07763076573610306,
0.077406004071235... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,765 | test | O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1 | [M-H]- | null | null | 321.97687 | 20 | null | null | 6 | 73 | 0.087485 | CC(=C)C(=O)N1C(=O)C(=CC2=CC=C(C=C2)Cl)SC1=S | 0.113795 | [
"CC(=C)C(=O)N1C(=O)C(=CC2=CC=C(C=C2)Cl)SC1=S",
"CC1=CC=C(S1)C=C(C#N)S(=O)(=O)C2=CC=C(C=C2)Cl",
"CSC1=C(C=C(C=C1)C2=CC(=C(C(=O)O2)C#N)SC)Cl",
"CC1=C(SC=C1)C=C(C#N)S(=O)(=O)C2=CC=C(C=C2)Cl",
"COC(=O)C1=C(C(=C(S1)SC)C#N)C2=CC=C(C=C2)Cl",
"O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1",
"CC1=CSC(=C1)C=C(C#N)S(=O)(=O)... | [
0.1137954443693161,
0.09923651069402695,
0.09808073192834854,
0.09487651288509369,
0.08875825256109238,
0.08748471736907959,
0.08664104342460632,
0.08507099002599716,
0.08305386453866959,
0.08301520347595215,
0.08273205161094666,
0.07814259827136993,
0.07758210599422455,
0.076644167304039,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,766 | test | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | [M-H]- | null | null | 290.02256 | 20 | null | null | 2 | 755 | 0.111522 | CC(=O)N(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C | 0.113036 | [
"CC(=O)N(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C",
"O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1",
"C1C(CN(C1=O)C2=C(C(=O)C3=CC=CC=C3O2)C=O)Cl",
"COC1=CC=CC=C1N2C=C(C(=C(C2=O)C=O)Cl)C=O",
"CCN1C2=C(C=C(C=C2)C(=O)C3=CC=C(O3)Cl)OC1=O",
"COC(=O)C1=CC=C(C=C1)N2C=CC(=C(C2=O)C=O)Cl",
"C1=CC=C2C(=C1)C=CC=C2OC(=O)NCC(=O)C(=... | [
0.1130359098315239,
0.11152240633964539,
0.08457538485527039,
0.08296552300453186,
0.07522261142730713,
0.07410101592540741,
0.06889286637306213,
0.06882496923208237,
0.0687916949391365,
0.06704207509756088,
0.06656520068645477,
0.06449209898710251,
0.06318014115095139,
0.06213980168104172... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,767 | test | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | [M-H]- | null | null | 290.02256 | 20 | null | null | 1 | 755 | 0.11105 | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | 0.11105 | [
"O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1",
"CC(=O)N(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C",
"COC1=CC=CC=C1N2C=C(C(=C(C2=O)C=O)Cl)C=O",
"C1C(CN(C1=O)C2=C(C(=O)C3=CC=CC=C3O2)C=O)Cl",
"CCN1C2=C(C=C(C=C2)C(=O)C3=CC=C(O3)Cl)OC1=O",
"COC(=O)C1=CC=C(C=C1)N2C=CC(=C(C2=O)C=O)Cl",
"C1C(N(C2=CC=CC=C21)C(=O)C3=CC=C(O3)Cl... | [
0.11104989796876907,
0.10731355845928192,
0.07513738423585892,
0.07378125935792923,
0.06727385520935059,
0.06662462651729584,
0.06225144863128662,
0.06062586233019829,
0.060360055416822433,
0.06009082868695259,
0.059413984417915344,
0.056849777698516846,
0.055431827902793884,
0.05286617577... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,768 | test | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | [M-H]- | null | null | 290.02256 | 60 | null | null | 1 | 755 | 0.097254 | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | 0.097254 | [
"O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1",
"CC(=O)N(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C",
"COC1=CC=CC=C1N2C=C(C(=C(C2=O)C=O)Cl)C=O",
"CCN1C2=C(C=C(C=C2)C(=O)C3=CC=C(O3)Cl)OC1=O",
"C1C(N(C2=CC=CC=C21)C(=O)C3=CC=C(O3)Cl)C(=O)O",
"C1C(CN(C1=O)C2=C(C(=O)C3=CC=CC=C3O2)C=O)Cl",
"COC(=O)C1=CC=C(C=C1)N2C=CC(=C(C2=O... | [
0.09725436568260193,
0.09314011037349701,
0.06030869483947754,
0.05956869199872017,
0.05912799760699272,
0.058235280215740204,
0.05198075994849205,
0.05023827776312828,
0.04815138876438141,
0.0462496280670166,
0.04621443897485733,
0.04473721981048584,
0.04360831528902054,
0.043390274047851... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,769 | test | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | [M-H]- | null | null | 290.02256 | 30 | null | null | 1 | 755 | 0.112328 | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | 0.112328 | [
"O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1",
"CC(=O)N(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C",
"COC1=CC=CC=C1N2C=C(C(=C(C2=O)C=O)Cl)C=O",
"C1C(CN(C1=O)C2=C(C(=O)C3=CC=CC=C3O2)C=O)Cl",
"CCN1C2=C(C=C(C=C2)C(=O)C3=CC=C(O3)Cl)OC1=O",
"COC(=O)C1=CC=C(C=C1)N2C=CC(=C(C2=O)C=O)Cl",
"C1C(N(C2=CC=CC=C21)C(=O)C3=CC=C(O3)Cl... | [
0.11232757568359375,
0.10939143598079681,
0.07807421684265137,
0.07685218006372452,
0.06976606696844101,
0.06928185373544693,
0.06415057182312012,
0.06361360102891922,
0.0630759671330452,
0.06271244585514069,
0.06251371651887894,
0.05962904170155525,
0.05807279422879219,
0.0558849088847637... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,770 | test | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | [M-H]- | null | null | 290.02256 | 20 | null | null | 1 | 755 | 0.111011 | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | 0.111011 | [
"O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1",
"CC(=O)N(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C",
"COC1=CC=CC=C1N2C=C(C(=C(C2=O)C=O)Cl)C=O",
"C1C(CN(C1=O)C2=C(C(=O)C3=CC=CC=C3O2)C=O)Cl",
"CCN1C2=C(C=C(C=C2)C(=O)C3=CC=C(O3)Cl)OC1=O",
"COC(=O)C1=CC=C(C=C1)N2C=CC(=C(C2=O)C=O)Cl",
"C1C(N(C2=CC=CC=C21)C(=O)C3=CC=C(O3)Cl... | [
0.11101084202528,
0.10668450593948364,
0.07428719103336334,
0.07373322546482086,
0.06625209748744965,
0.06595387309789658,
0.061794258654117584,
0.06028757244348526,
0.059893205761909485,
0.059678349643945694,
0.05888466536998749,
0.05611954629421234,
0.054992444813251495,
0.05176667124032... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,771 | test | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | [M-H]- | null | null | 290.02256 | 60 | null | null | 1 | 755 | 0.096186 | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | 0.096186 | [
"O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1",
"CC(=O)N(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C",
"CCN1C2=C(C=C(C=C2)C(=O)C3=CC=C(O3)Cl)OC1=O",
"COC1=CC=CC=C1N2C=C(C(=C(C2=O)C=O)Cl)C=O",
"C1C(CN(C1=O)C2=C(C(=O)C3=CC=CC=C3O2)C=O)Cl",
"C1C(N(C2=CC=CC=C21)C(=O)C3=CC=C(O3)Cl)C(=O)O",
"COC(=O)C1=CC=C(C=C1)N2C=CC(=C(C2=O... | [
0.0961860865354538,
0.09337721765041351,
0.06084684282541275,
0.06053735315799713,
0.059910982847213745,
0.059710294008255005,
0.05202235281467438,
0.05128970742225647,
0.048833198845386505,
0.04707964509725571,
0.04620819538831711,
0.04522683843970299,
0.04432283714413643,
0.0440644733607... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,772 | test | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | [M-H]- | null | null | 290.02256 | 30 | null | null | 1 | 755 | 0.11208 | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | 0.11208 | [
"O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1",
"CC(=O)N(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C",
"COC1=CC=CC=C1N2C=C(C(=C(C2=O)C=O)Cl)C=O",
"C1C(CN(C1=O)C2=C(C(=O)C3=CC=CC=C3O2)C=O)Cl",
"CCN1C2=C(C=C(C=C2)C(=O)C3=CC=C(O3)Cl)OC1=O",
"COC(=O)C1=CC=C(C=C1)N2C=CC(=C(C2=O)C=O)Cl",
"C1C(N(C2=CC=CC=C21)C(=O)C3=CC=C(O3)Cl... | [
0.11208035051822662,
0.1095571517944336,
0.07826796174049377,
0.07730596512556076,
0.07032983005046844,
0.06936754286289215,
0.06437888741493225,
0.06363578140735626,
0.0632845014333725,
0.06310687214136124,
0.06250970810651779,
0.05997857451438904,
0.058318592607975006,
0.0562992990016937... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,773 | test | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | [M-H]- | null | null | 290.02256 | 20 | null | null | 1 | 755 | 0.11059 | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | 0.11059 | [
"O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1",
"CC(=O)N(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C",
"COC1=CC=CC=C1N2C=C(C(=C(C2=O)C=O)Cl)C=O",
"C1C(CN(C1=O)C2=C(C(=O)C3=CC=CC=C3O2)C=O)Cl",
"CCN1C2=C(C=C(C=C2)C(=O)C3=CC=C(O3)Cl)OC1=O",
"COC(=O)C1=CC=C(C=C1)N2C=CC(=C(C2=O)C=O)Cl",
"C1C(N(C2=CC=CC=C21)C(=O)C3=CC=C(O3)Cl... | [
0.11059004068374634,
0.10673527419567108,
0.07430893927812576,
0.07427243888378143,
0.06670698523521423,
0.06590616703033447,
0.06203017756342888,
0.06048690527677536,
0.06002940610051155,
0.060001008212566376,
0.05882949009537697,
0.05638068541884422,
0.05517043173313141,
0.05215228348970... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,774 | test | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | [M+H]+ | null | null | 292.03711 | 20 | null | null | 1 | 755 | 0.131424 | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | 0.131424 | [
"O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1",
"CC(=O)N(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C",
"COC1=CC=CC=C1N2C=C(C(=C(C2=O)C=O)Cl)C=O",
"COC(=O)C1=CC=C(C=C1)N2C=CC(=C(C2=O)C=O)Cl",
"COC1=C(C(=CC(=C1)C=C(C#N)C(=O)O)Cl)OCC#C",
"C1=CC(=O)N(C(=C1)C(=O)O)CC(=O)C2=CC=C(C=C2)Cl",
"CCN1C2=C(C=C(C=C2)C(=O)C3=CC=C(O3)Cl... | [
0.13142424821853638,
0.12662266194820404,
0.100846067070961,
0.09192552417516708,
0.08287624269723892,
0.08214571326971054,
0.08173506706953049,
0.08076295256614685,
0.0762801468372345,
0.07627273350954056,
0.07604412734508514,
0.07603012025356293,
0.07519365847110748,
0.07516984641551971,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,775 | test | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | [M+H]+ | null | null | 292.03711 | 20 | null | null | 1 | 755 | 0.130385 | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | 0.130385 | [
"O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1",
"CC(=O)N(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C",
"COC1=CC=CC=C1N2C=C(C(=C(C2=O)C=O)Cl)C=O",
"COC1=C(C(=CC(=C1)C=C(C#N)C(=O)O)Cl)OCC#C",
"COC(=O)C1=CC=C(C=C1)N2C=CC(=C(C2=O)C=O)Cl",
"C1=CC(=O)N(C(=C1)C(=O)O)CC(=O)C2=CC=C(C=C2)Cl",
"CC1(OC(=O)C(=CC2=CC(=C(C=C2)C#N)Cl)C... | [
0.13038484752178192,
0.11690642684698105,
0.08892795443534851,
0.0818309411406517,
0.08072603493928909,
0.072355255484581,
0.06692633032798767,
0.06677908450365067,
0.0661320686340332,
0.06609290838241577,
0.06595077365636826,
0.06491367518901825,
0.06452059000730515,
0.06376226246356964,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,776 | test | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | [M+H]+ | null | null | 292.03711 | 60 | null | null | 1 | 755 | 0.127768 | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | 0.127768 | [
"O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1",
"CC(=O)N(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C",
"COC1=CC=CC=C1N2C=C(C(=C(C2=O)C=O)Cl)C=O",
"COC(=O)C1=CC=C(C=C1)N2C=CC(=C(C2=O)C=O)Cl",
"COC1=C(C(=CC(=C1)C=C(C#N)C(=O)O)Cl)OCC#C",
"C1=CC(=O)N(C(=C1)C(=O)O)CC(=O)C2=CC=C(C=C2)Cl",
"CC(=O)C1=CC(=CNC1=O)C(=O)C2=C(C=CC(=... | [
0.12776769697666168,
0.11718828231096268,
0.09307044744491577,
0.08746816962957382,
0.08131236582994461,
0.08067997545003891,
0.07784384489059448,
0.07647214084863663,
0.0737520307302475,
0.07345995306968689,
0.07149434089660645,
0.07065142691135406,
0.07039307802915573,
0.0695330053567886... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,777 | test | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | [M+H]+ | null | null | 292.03711 | 15 | null | null | 1 | 755 | 0.127483 | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | 0.127483 | [
"O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1",
"CC(=O)N(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C",
"COC1=CC=CC=C1N2C=C(C(=C(C2=O)C=O)Cl)C=O",
"COC1=C(C(=CC(=C1)C=C(C#N)C(=O)O)Cl)OCC#C",
"COC(=O)C1=CC=C(C=C1)N2C=CC(=C(C2=O)C=O)Cl",
"C1=CC(=O)N(C(=C1)C(=O)O)CC(=O)C2=CC=C(C=C2)Cl",
"CC1(OC(=O)C(=CC2=CC(=C(C=C2)C#N)Cl)C... | [
0.12748324871063232,
0.1073349192738533,
0.0771021619439125,
0.07141214609146118,
0.06979025900363922,
0.06270335614681244,
0.05815970152616501,
0.057344380766153336,
0.057015277445316315,
0.05549337714910507,
0.05515240132808685,
0.054788071662187576,
0.053638435900211334,
0.0535568892955... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,778 | test | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | [M+H]+ | null | null | 292.03711 | 20 | null | null | 1 | 755 | 0.127533 | O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1 | 0.127533 | [
"O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1",
"CC(=O)N(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C",
"COC1=CC=CC=C1N2C=C(C(=C(C2=O)C=O)Cl)C=O",
"COC(=O)C1=CC=C(C=C1)N2C=CC(=C(C2=O)C=O)Cl",
"COC1=C(C(=CC(=C1)C=C(C#N)C(=O)O)Cl)OCC#C",
"C1=CC(=O)N(C(=C1)C(=O)O)CC(=O)C2=CC=C(C=C2)Cl",
"CC1(OC(=O)C(=CC2=CC(=C(C=C2)C#N)Cl)C... | [
0.1275329440832138,
0.10897526144981384,
0.0789094790816307,
0.07173807919025421,
0.06602296978235245,
0.06494306027889252,
0.060424141585826874,
0.06003790721297264,
0.06002698838710785,
0.05917780101299286,
0.05773043632507324,
0.05653638392686844,
0.05598866194486618,
0.0557021647691726... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,779 | test | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | [M-H]- | null | null | 314.05173 | 20 | null | null | 1 | 55 | 0.065709 | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | 0.065709 | [
"Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1",
"C1=CC2=C(C=C1F)C=C(N2)CN3C4=C(C(=O)NC3=S)NC=N4",
"CN1C2=CC(=C(C=C2C=N1)F)C3=C(C(=O)NC(=N3)SC)C#N",
"C1=CC=C(C(=C1)C2=NN3C(=NC=C3NC(=O)C(=S)N)C=C2)F",
"C1=CC2=C(C=C1F)C(=CN2)CN3C4=C(C(=O)NC3=S)NC=N4",
"C1=CC2=C(C(=C1)F)C(=CN2)CN3C4=C(C(=O)NC3=S)NC=N4",
"C1=CC=C(C(=C1... | [
0.06570947170257568,
0.03843381628394127,
0.032831303775310516,
0.03157757967710495,
0.030354999005794525,
0.027535853907465935,
0.02731183171272278,
0.026642264798283577,
0.02631777711212635,
0.01609661430120468,
0.01607249677181244,
0.015985773876309395,
0.014641113579273224,
0.013467701... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,780 | test | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | [M-H]- | null | null | 314.05173 | 20 | null | null | 1 | 55 | 0.073659 | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | 0.073659 | [
"Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1",
"CN1C2=CC(=C(C=C2C=N1)F)C3=C(C(=O)NC(=N3)SC)C#N",
"CCN1C(=O)C2=C(C(=CS2)C#N)N=C1NC3=C(C=NC=C3)F",
"C1=CC=C(C(=C1)C2=NN3C(=NC=C3NC(=O)C(=S)N)C=C2)F",
"C1=CC=C(C(=C1)C2C(C(=NC3=NC(=S)NC(=O)C23)N)C#N)F",
"C1=CC2=C(C=C1F)C=C(N2)CN3C4=C(C(=O)NC3=S)NC=N4",
"C1=CC=C(C(=C1)C... | [
0.07365874946117401,
0.035428229719400406,
0.034436918795108795,
0.0317971333861351,
0.03146173804998398,
0.02974790707230568,
0.02958826906979084,
0.025303076952695847,
0.023937277495861053,
0.02345583215355873,
0.021960249170660973,
0.020918013527989388,
0.018601933494210243,
0.016644783... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,781 | test | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | [M-H]- | null | null | 314.05173 | 30 | null | null | 1 | 55 | 0.074355 | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | 0.074355 | [
"Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1",
"C1=CC=C(C(=C1)C2C(C(=NC3=NC(=S)NC(=O)C23)N)C#N)F",
"CC1=C(SC(=N1)N2C=NN(C2=O)CC3=CC=C(C=C3)F)C#N",
"CCN1C(=O)C2=C(C(=CS2)C#N)N=C1NC3=C(C=NC=C3)F",
"COCC1=NC2=NC=NN2C(=C1)SC3=C(C=C(C=C3)C#N)F",
"C1=CC(=CC=C1OCC2=NC(=CS2)CN3C=NC(=N3)C#N)F",
"CC1=NC(=CS1)COC2=CC(=CC(=C... | [
0.07435522973537445,
0.03728373348712921,
0.036965660750865936,
0.0360686220228672,
0.03492153063416481,
0.03355822339653969,
0.03254066780209541,
0.030732370913028717,
0.02829190529882908,
0.02789110317826271,
0.026491019874811172,
0.02576850913465023,
0.025134684517979622,
0.023865621536... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,782 | test | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | [M-H]- | null | null | 314.05173 | 60 | null | null | 1 | 55 | 0.061202 | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | 0.061202 | [
"Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1",
"C1=CC=C(C(=C1)C2C(C(=NC3=NC(=S)NC(=O)C23)N)C#N)F",
"CCN1C(=O)C2=C(C(=CS2)C#N)N=C1NC3=C(C=NC=C3)F",
"CC1=C(SC(=N1)N2C=NN(C2=O)CC3=CC=C(C=C3)F)C#N",
"CN1C2=CC(=C(C=C2C=N1)F)C3=C(C(=O)NC(=N3)SC)C#N",
"C1=CC=C(C(=C1)C2=NN3C(=NC=C3NC(=O)C(=S)N)C=C2)F",
"COCC1=NC2=NC=NN2C... | [
0.0612015426158905,
0.026792747899889946,
0.021985076367855072,
0.02109849639236927,
0.019442783668637276,
0.01829373463988304,
0.017973868176341057,
0.017412226647138596,
0.017369842156767845,
0.013449117541313171,
0.012521746568381786,
0.012419505976140499,
0.01220963429659605,
0.0102727... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,783 | test | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | [M-H]- | null | null | 314.05173 | 20 | null | null | 1 | 55 | 0.070979 | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | 0.070979 | [
"Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1",
"CN1C2=CC(=C(C=C2C=N1)F)C3=C(C(=O)NC(=N3)SC)C#N",
"CCN1C(=O)C2=C(C(=CS2)C#N)N=C1NC3=C(C=NC=C3)F",
"C1=CC=C(C(=C1)C2C(=C(NC3=C2C(=O)NC(=S)N3)N)C#N)F",
"C1=CC2=C(C=C1F)C=C(N2)CN3C4=C(C(=O)NC3=S)NC=N4",
"C1=CC=C(C(=C1)C2=NN3C(=NC=C3NC(=O)C(=S)N)C=C2)F",
"C1=CC=C(C(=C1)C... | [
0.07097864151000977,
0.0396927185356617,
0.037942204624414444,
0.03737831115722656,
0.0337807834148407,
0.033628154546022415,
0.026274356991052628,
0.024243898689746857,
0.02400057017803192,
0.021568261086940765,
0.019187603145837784,
0.016222968697547913,
0.01605915278196335,
0.0160088390... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,784 | test | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | [M-H]- | null | null | 314.05173 | 45 | null | null | 1 | 55 | 0.070975 | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | 0.070975 | [
"Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1",
"CC1=C(SC(=N1)N2C=NN(C2=O)CC3=CC=C(C=C3)F)C#N",
"C1=CC=C(C(=C1)C2C(C(=NC3=NC(=S)NC(=O)C23)N)C#N)F",
"C1=CC(=CC=C1OCC2=NC(=CS2)CN3C=NC(=N3)C#N)F",
"COCC1=NC2=NC=NN2C(=C1)SC3=C(C=C(C=C3)C#N)F",
"CC1=NC(=CS1)COC2=CC(=CC(=C2)C3=NNN=C3C#N)F",
"CCN1C(=O)C2=C(C(=CS2)C#N)N=C... | [
0.07097483426332474,
0.03649914264678955,
0.03523426502943039,
0.03444935381412506,
0.03396368771791458,
0.03304360434412956,
0.030771562829613686,
0.026489462703466415,
0.025277888402342796,
0.024273507297039032,
0.02361370250582695,
0.023566676303744316,
0.02283540368080139,
0.0220519267... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,785 | test | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | [M-H]- | null | null | 314.05173 | 60 | null | null | 1 | 55 | 0.064499 | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | 0.064499 | [
"Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1",
"C1=CC=C(C(=C1)C2C(C(=NC3=NC(=S)NC(=O)C23)N)C#N)F",
"CCN1C(=O)C2=C(C(=CS2)C#N)N=C1NC3=C(C=NC=C3)F",
"CC1=C(SC(=N1)N2C=NN(C2=O)CC3=CC=C(C=C3)F)C#N",
"CN1C2=CC(=C(C=C2C=N1)F)C3=C(C(=O)NC(=N3)SC)C#N",
"C1=CC=C(C(=C1)C2=NN3C(=NC=C3NC(=O)C(=S)N)C=C2)F",
"COCC1=NC2=NC=NN2C... | [
0.06449948996305466,
0.029586680233478546,
0.0246906578540802,
0.023977039381861687,
0.023400425910949707,
0.022231874987483025,
0.02091190218925476,
0.019417820498347282,
0.018985528498888016,
0.018146377056837082,
0.017542822286486626,
0.017040319740772247,
0.0156477689743042,
0.01210710... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,786 | test | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | [M-H]- | null | null | 314.05173 | 20 | null | null | 1 | 55 | 0.07194 | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | 0.07194 | [
"Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1",
"CN1C2=CC(=C(C=C2C=N1)F)C3=C(C(=O)NC(=N3)SC)C#N",
"CCN1C(=O)C2=C(C(=CS2)C#N)N=C1NC3=C(C=NC=C3)F",
"C1=CC=C(C(=C1)C2C(=C(NC3=C2C(=O)NC(=S)N3)N)C#N)F",
"C1=CC2=C(C=C1F)C=C(N2)CN3C4=C(C(=O)NC3=S)NC=N4",
"C1=CC=C(C(=C1)C2=NN3C(=NC=C3NC(=O)C(=S)N)C=C2)F",
"C1=CC=C(C(=C1)C... | [
0.0719396099448204,
0.040757324546575546,
0.038745660334825516,
0.038294464349746704,
0.03502434864640236,
0.0346866138279438,
0.02711997739970684,
0.025265078991651535,
0.025235040113329887,
0.02277376502752304,
0.0200380627065897,
0.01707638055086136,
0.017019590362906456,
0.016848130151... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,787 | test | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | [M+H]+ | null | null | 316.06628 | 20 | null | null | 1 | 55 | 0.10659 | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | 0.10659 | [
"Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1",
"C1=CC2=C(C=C1F)C=C(N2)CN3C4=C(C(=O)NC3=S)NC=N4",
"C1=CC2=C(C=C1F)C(=CN2)CN3C4=C(C(=O)NC3=S)NC=N4",
"C1=CC=C(C(=C1)C2=NN3C(=NC=C3NC(=O)C(=S)N)C=C2)F",
"CN1C(=C)SC2=C1C=C(C=C2)N3C(=O)C=C(N4C3=NN=C4)F",
"C1=CC2=C(C(=C1)F)C(=CN2)CN3C4=C(C(=O)NC3=S)NC=N4",
"CN1C2=CC(=C(C... | [
0.10659018903970718,
0.10085949301719666,
0.09219571948051453,
0.08897218108177185,
0.08769553899765015,
0.08740077912807465,
0.08206332474946976,
0.07958240061998367,
0.07186897844076157,
0.07118133455514908,
0.07117776572704315,
0.06678716838359833,
0.06591121852397919,
0.064589068293571... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,788 | test | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | [M+H]+ | null | null | 316.06628 | 20 | null | null | 1 | 55 | 0.093329 | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | 0.093329 | [
"Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1",
"C1=CC2=C(C=C1F)C=C(N2)CN3C4=C(C(=O)NC3=S)NC=N4",
"C1=CC2=C(C=C1F)C(=CN2)CN3C4=C(C(=O)NC3=S)NC=N4",
"C1=CC=C(C(=C1)C2=NN3C(=NC=C3NC(=O)C(=S)N)C=C2)F",
"C1=CC2=C(C(=C1)F)C(=CN2)CN3C4=C(C(=O)NC3=S)NC=N4",
"CN1C(=C)SC2=C1C=C(C=C2)N3C(=O)C=C(N4C3=NN=C4)F",
"C1=CC=C(C(=C1... | [
0.09332890063524246,
0.07772019505500793,
0.06899423897266388,
0.06872770190238953,
0.06432949006557465,
0.0634077787399292,
0.06198210269212723,
0.061056941747665405,
0.05137435719370842,
0.051118750125169754,
0.04583638906478882,
0.045563891530036926,
0.04529690742492676,
0.0442149415612... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,789 | test | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | [M+H]+ | null | null | 316.06628 | 45 | null | null | 1 | 55 | 0.085332 | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | 0.085332 | [
"Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1",
"C1=CC=C(C(=C1)C2=NN3C(=NC=C3NC(=O)C(=S)N)C=C2)F",
"C1=CC2=C(C=C1F)C=C(N2)CN3C4=C(C(=O)NC3=S)NC=N4",
"C1=CC2=C(C=C1F)C(=CN2)CN3C4=C(C(=O)NC3=S)NC=N4",
"C1=CC=C(C(=C1)C2C(C(=NC3=NC(=S)NC(=O)C23)N)C#N)F",
"CCN1C(=O)C2=C(C(=CS2)C#N)N=C1NC3=C(C=NC=C3)F",
"C1=CC=C(C(=C1)C... | [
0.08533156663179398,
0.05534026771783829,
0.05092794448137283,
0.049032796174287796,
0.047330211848020554,
0.046933162957429886,
0.04660596698522568,
0.04658697172999382,
0.04648018628358841,
0.0439847894012928,
0.040915586054325104,
0.03965538740158081,
0.038591157644987106,
0.03481213003... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,790 | test | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | [M+H]+ | null | null | 316.06628 | 60 | null | null | 1 | 55 | 0.074539 | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | 0.074539 | [
"Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1",
"C1=CC=C(C(=C1)C2=NN3C(=NC=C3NC(=O)C(=S)N)C=C2)F",
"C1=CC=C(C(=C1)C2C(C(=NC3=NC(=S)NC(=O)C23)N)C#N)F",
"COCC1=NC2=NC=NN2C(=C1)SC3=C(C=C(C=C3)C#N)F",
"CC1=C(SC(=N1)N2C=NN(C2=O)CC3=CC=C(C=C3)F)C#N",
"CCN1C(=O)C2=C(C(=CS2)C#N)N=C1NC3=C(C=NC=C3)F",
"CN1C(=C)SC2=C1C=C(C=C... | [
0.07453880459070206,
0.04482897371053696,
0.04361449182033539,
0.04150011017918587,
0.039831407368183136,
0.03947184234857559,
0.03917025029659271,
0.03866243362426758,
0.036914121359586716,
0.03627532720565796,
0.03625430911779404,
0.03536463528871536,
0.03505028784275055,
0.0346836522221... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,791 | test | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | [M+H]+ | null | null | 316.06628 | 20 | null | null | 1 | 55 | 0.070366 | Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 | 0.070366 | [
"Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1",
"C1=CC2=C(C=C1F)C=C(N2)CN3C4=C(C(=O)NC3=S)NC=N4",
"C1=CC=C(C(=C1)C2C(=C(NC3=C2C(=O)NC(=S)N3)N)C#N)F",
"CN1C2=CC(=C(C=C2C=N1)F)C3=C(C(=O)NC(=N3)SC)C#N",
"C1=CC=C(C(=C1)C2=NN3C(=NC=C3NC(=O)C(=S)N)C=C2)F",
"C1=CC2=C(C=C1F)C(=CN2)CN3C4=C(C(=O)NC3=S)NC=N4",
"CCN1C(=O)C2=C... | [
0.07036572694778442,
0.03727145120501518,
0.034056566655635834,
0.030081991106271744,
0.029255280271172523,
0.02735241688787937,
0.025089945644140244,
0.022853706032037735,
0.0195586159825325,
0.019319972023367882,
0.01600148156285286,
0.014914963394403458,
0.013759038411080837,
0.01117358... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,792 | test | Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1 | [M-H]- | null | null | 285.05169 | 20 | null | null | 57 | 625 | 0.066799 | C1C(=O)NC(=O)CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2 | 0.103439 | [
"C1C(=O)NC(=O)CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3=C(NC2=O)OC(=O)C=C3O",
"CNC1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)O",
"C1=CC(=CC=C1C2=CC(=O)NC2=O)O.C1=CC(=O)NC1=O",
"C1=CC(=CC=C1N2C(=O)C=CC2=O)O.C1=CC(=O)NC1=O",
"CCOC(=O)C1=C(OC2=C1C(=O)C3=NC=CN=C3C2=O)C",
"CC1=NC2=CC3=C(C=C2C(=... | [
0.10343915224075317,
0.10240784287452698,
0.10094693303108215,
0.09834405779838562,
0.09405310451984406,
0.09314368665218353,
0.09260347485542297,
0.09223168343305588,
0.09093032032251358,
0.08974839746952057,
0.08974389731884003,
0.08927110582590103,
0.08734475076198578,
0.087178364396095... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,793 | test | Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1 | [M-H]- | null | null | 285.05169 | 20 | null | null | 28 | 625 | 0.076888 | C1C(=O)NC(=O)CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2 | 0.107748 | [
"C1C(=O)NC(=O)CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3=C(NC2=O)OC(=O)C=C3O",
"C1=CC(=CC=C1C2=CC(=O)NC2=O)O.C1=CC(=O)NC1=O",
"C1CC(=O)N(C1=O)C(=O)CN2C(=O)C3=CC=CC=C3C2=O",
"CNC1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)O",
"C1=CC(=CC=C1N2C(=O)C=CC2=O)O.C1=CC(=O)NC1=O",
"CN1C(=O)C(=O)N(C1=O... | [
0.10774755477905273,
0.1024138480424881,
0.09938265383243561,
0.09729024767875671,
0.095587357878685,
0.09502380341291428,
0.09375165402889252,
0.09310668706893921,
0.09247612208127975,
0.09099690616130829,
0.08845844864845276,
0.08798953890800476,
0.08750883489847183,
0.08750814199447632,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,794 | test | Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1 | [M-H]- | null | null | 285.05169 | 60 | null | null | 43 | 625 | 0.046924 | C1=CC(=CC=C1C2=CC(=O)NC2=O)O.C1=CC(=O)NC1=O | 0.082975 | [
"C1=CC(=CC=C1C2=CC(=O)NC2=O)O.C1=CC(=O)NC1=O",
"C1C(=O)NC(=O)CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3=C(NC2=O)OC(=O)C=C3O",
"C1=CC(=CC=C1N2C(=O)C=CC2=O)O.C1=CC(=O)NC1=O",
"C1CC(=O)N(C1=O)C(=O)CN2C(=O)C3=CC=CC=C3C2=O",
"CNC1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)O",
"CN1C(=O)C(=O)N(C1=O... | [
0.08297508955001831,
0.07914739847183228,
0.07901670038700104,
0.07778885215520859,
0.07753267884254456,
0.0675613135099411,
0.06731390953063965,
0.06704341620206833,
0.06616947054862976,
0.06576436758041382,
0.06572959572076797,
0.06323149800300598,
0.06299053877592087,
0.0599450729787349... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,795 | test | Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1 | [M-H]- | null | null | 285.05169 | 15 | null | null | 15 | 625 | 0.092649 | C1C(=O)NC(=O)CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2 | 0.117245 | [
"C1C(=O)NC(=O)CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3=C(NC2=O)OC(=O)C=C3O",
"CNC1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)O",
"CC1=NC2=CC3=C(C=C2C(=O)O1)C(=O)C(=CN3C)C(=O)O",
"CN1C(=O)C(=O)N(C1=O)CC(=O)C2=CC3=CC=CC=C3O2",
"CCOC(=O)C1=C(OC2=C1C(=O)C3=NC=CN=C3C2=O)C",
"C1CC(=O)N(C1=O)C(=O... | [
0.1172449067234993,
0.10556478798389435,
0.10398273169994354,
0.10308953374624252,
0.10202698409557343,
0.10131087899208069,
0.10125129669904709,
0.101096510887146,
0.09987692534923553,
0.09909392893314362,
0.095335952937603,
0.09480968117713928,
0.09327991306781769,
0.09293854236602783,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,796 | test | Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1 | [M-H]- | null | null | 285.05169 | 20 | null | null | 32 | 625 | 0.078897 | C1C(=O)NC(=O)CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2 | 0.111872 | [
"C1C(=O)NC(=O)CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2",
"C1CC(=O)N(C1=O)C(=O)CN2C(=O)C3=CC=CC=C3C2=O",
"C1=CC=C(C=C1)CN2C(=O)C3=C(NC2=O)OC(=O)C=C3O",
"C1=CC(=CC=C1C2=CC(=O)NC2=O)O.C1=CC(=O)NC1=O",
"CN1C(=O)C(=O)N(C1=O)CC(=O)C2=CC3=CC=CC=C3O2",
"C1=CC(=CC=C1N2C(=O)C=CC2=O)O.C1=CC(=O)NC1=O",
"CCOC(=O)C1=C(OC2=C1C(... | [
0.11187248677015305,
0.10445067286491394,
0.1008843407034874,
0.09767704457044601,
0.09637229889631271,
0.09380243718624115,
0.09291452914476395,
0.09224269539117813,
0.09054705500602722,
0.08997112512588501,
0.08965315669775009,
0.08939917385578156,
0.08909118920564651,
0.0878689140081405... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,797 | test | Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1 | [M-H]- | null | null | 285.05169 | 60 | null | null | 43 | 625 | 0.04718 | C1=CC(=CC=C1C2=CC(=O)NC2=O)O.C1=CC(=O)NC1=O | 0.083295 | [
"C1=CC(=CC=C1C2=CC(=O)NC2=O)O.C1=CC(=O)NC1=O",
"C1=CC=C(C=C1)CN2C(=O)C3=C(NC2=O)OC(=O)C=C3O",
"C1C(=O)NC(=O)CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2",
"C1=CC(=CC=C1N2C(=O)C=CC2=O)O.C1=CC(=O)NC1=O",
"C1CC(=O)N(C1=O)C(=O)CN2C(=O)C3=CC=CC=C3C2=O",
"CNC1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)O",
"CN1C(=O)C(=O)N(C1=O... | [
0.08329518139362335,
0.07952286303043365,
0.07936009764671326,
0.0781148299574852,
0.07741015404462814,
0.06842012703418732,
0.06758446991443634,
0.06756089627742767,
0.06644229590892792,
0.06630660593509674,
0.06627863645553589,
0.06368382275104523,
0.06351596117019653,
0.0604196190834045... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,798 | test | Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1 | [M-H]- | null | null | 285.05169 | 15 | null | null | 11 | 625 | 0.095347 | C1C(=O)NC(=O)CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2 | 0.117928 | [
"C1C(=O)NC(=O)CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3=C(NC2=O)OC(=O)C=C3O",
"CNC1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)O",
"CC1=NC2=CC3=C(C=C2C(=O)O1)C(=O)C(=CN3C)C(=O)O",
"CN1C(=O)C(=O)N(C1=O)CC(=O)C2=CC3=CC=CC=C3O2",
"CCOC(=O)C1=C(OC2=C1C(=O)C3=NC=CN=C3C2=O)C",
"C1=COC(=C1)CN2C=CN3... | [
0.11792772263288498,
0.1054922416806221,
0.10446110367774963,
0.1037900522351265,
0.10254888236522675,
0.10205207765102386,
0.10123599320650101,
0.10087047517299652,
0.10010168701410294,
0.09944751113653183,
0.09534686803817749,
0.09508855640888214,
0.09462621808052063,
0.09416884183883667... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,799 | test | Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1 | [M-H]- | null | null | 285.05169 | 20 | null | null | 32 | 625 | 0.078818 | C1C(=O)NC(=O)CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2 | 0.111807 | [
"C1C(=O)NC(=O)CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2",
"C1CC(=O)N(C1=O)C(=O)CN2C(=O)C3=CC=CC=C3C2=O",
"C1=CC=C(C=C1)CN2C(=O)C3=C(NC2=O)OC(=O)C=C3O",
"C1=CC(=CC=C1C2=CC(=O)NC2=O)O.C1=CC(=O)NC1=O",
"CN1C(=O)C(=O)N(C1=O)CC(=O)C2=CC3=CC=CC=C3O2",
"C1=CC(=CC=C1N2C(=O)C=CC2=O)O.C1=CC(=O)NC1=O",
"CCOC(=O)C1=C(OC2=C1C(... | [
0.11180659383535385,
0.10437873005867004,
0.10084214061498642,
0.09766805171966553,
0.09631118178367615,
0.09379182010889053,
0.09285688400268555,
0.09219001233577728,
0.09049665927886963,
0.0899200588464737,
0.08963197469711304,
0.0893511176109314,
0.08900915086269379,
0.08781616389751434... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,800 | test | O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 | [M+H]+ | null | null | 335.00258 | 20 | null | null | 6 | 1,437 | 0.086484 | C#CCNC(=O)CCN1C(=O)C2=C(C1=O)C=C(C=C2)Br | 0.10999 | [
"C#CCNC(=O)CCN1C(=O)C2=C(C1=O)C=C(C=C2)Br",
"CC1=CC(=CC2=C1N(C(=O)C2=O)CC(=O)NCC#C)Br",
"CC#CCN1C(=O)C(C(=O)NC1=O)C2=CC=CC=C2Br",
"CCOC(=O)C1=C2C=CC3=C(C(=O)C=CC3=C2NN1)Br",
"CC(C#C)N1C(=O)C(C(=O)NC1=O)C2=CC=CC=C2Br",
"O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2",
"C1C2=CC=CC=C2NC(=O)CN1C(=O)C3=CC=C(O3)Br",
"C... | [
0.10998984426259995,
0.09689801931381226,
0.08804747462272644,
0.08727172017097473,
0.0864969938993454,
0.08648395538330078,
0.08645451813936234,
0.0860624611377716,
0.08593708276748657,
0.08420773595571518,
0.08304595202207565,
0.0805978924036026,
0.08039328455924988,
0.08023779094219208,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,801 | test | O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 | [M+H]+ | null | null | 335.00258 | 20 | null | null | 3 | 1,437 | 0.08444 | C#CCNC(=O)CCN1C(=O)C2=C(C1=O)C=C(C=C2)Br | 0.098962 | [
"C#CCNC(=O)CCN1C(=O)C2=C(C1=O)C=C(C=C2)Br",
"CC1=CC(=CC2=C1N(C(=O)C2=O)CC(=O)NCC#C)Br",
"O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2",
"CN1C(=O)CN(C2=CC=CC=C21)C(=O)C3=CC=C(O3)Br",
"C1C2=CC=CC=C2NC(=O)CN1C(=O)C3=CC=C(O3)Br",
"CC#CCN1C(=O)C(C(=O)NC1=O)C2=CC=CC=C2Br",
"CC1=CC=C(C=C1)C(=O)C=CC2=C(C(=O)NC(=O)N2)Br",... | [
0.09896232932806015,
0.08752520382404327,
0.08443951606750488,
0.08349667489528656,
0.08104970306158066,
0.07910623401403427,
0.07872438430786133,
0.07760192453861237,
0.07720856368541718,
0.07638828456401825,
0.0755278468132019,
0.07531674951314926,
0.07520969957113266,
0.0749869793653488... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,802 | test | O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 | [M+H]+ | null | null | 335.00258 | 60 | null | null | 1 | 1,437 | 0.12781 | O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 | 0.12781 | [
"O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2",
"C#CCNC(=O)CCN1C(=O)C2=C(C1=O)C=C(C=C2)Br",
"CC1=CC(=CC2=C1N(C(=O)C2=O)CC(=O)NCC#C)Br",
"CC1=CC(=NO1)NC(=O)C=CC(=O)C2=CC=C(C=C2)Br",
"COC1=CC=C(C=C1)CN2C=C(C(=O)NC2=O)C#CBr",
"C1=CC=C(C(=C1)C(=O)NNC(=O)C=CC2=CC=CO2)Br",
"COC(=O)C1=CC(=C(C=C1)NC(=O)C2=CC=NC=C2)Br",
... | [
0.12781040370464325,
0.10016646981239319,
0.09456071257591248,
0.09115558862686157,
0.08906321972608566,
0.08573076128959656,
0.08153191953897476,
0.08079613745212555,
0.08075039088726044,
0.08056654781103134,
0.0799679160118103,
0.07942020893096924,
0.07886848598718643,
0.0781054347753524... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,803 | test | O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 | [M+H]+ | null | null | 335.00258 | 30 | null | null | 1 | 1,437 | 0.098901 | O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 | 0.098901 | [
"O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2",
"C#CCNC(=O)CCN1C(=O)C2=C(C1=O)C=C(C=C2)Br",
"CC1=CC(=CC2=C1N(C(=O)C2=O)CC(=O)NCC#C)Br",
"CC1=CC(=NO1)NC(=O)C=CC(=O)C2=CC=C(C=C2)Br",
"C1C2=CC=CC=C2NC(=O)CN1C(=O)C3=CC=C(O3)Br",
"CN1C(=O)CN(C2=CC=CC=C21)C(=O)C3=CC=C(O3)Br",
"CC#CCN1C(=O)C(C(=O)NC1=O)C2=CC=CC=C2Br",
... | [
0.09890115261077881,
0.09251464158296585,
0.0831894800066948,
0.0757380947470665,
0.07408669590950012,
0.07251890748739243,
0.07213206589221954,
0.07081184536218643,
0.07061807811260223,
0.06863191723823547,
0.06781455874443054,
0.06720338016748428,
0.06657087057828903,
0.06651078909635544... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,804 | test | O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 | [M+H]+ | null | null | 335.00258 | 20 | null | null | 4 | 1,437 | 0.070827 | C#CCNC(=O)CCN1C(=O)C2=C(C1=O)C=C(C=C2)Br | 0.085166 | [
"C#CCNC(=O)CCN1C(=O)C2=C(C1=O)C=C(C=C2)Br",
"CN1C(=O)CN(C2=CC=CC=C21)C(=O)C3=CC=C(O3)Br",
"CC1=CC(=CC2=C1N(C(=O)C2=O)CC(=O)NCC#C)Br",
"O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2",
"C1C(N(C2=CC=CC=C21)C(=O)C3=CC=C(O3)Br)C(=O)N",
"C1C2=CC=CC=C2NC(=O)CN1C(=O)C3=CC=C(O3)Br",
"CC1=CC=C(C=C1)C(=O)C=CC2=C(C(=O)NC(=O)N... | [
0.08516587316989899,
0.07733243703842163,
0.07358619570732117,
0.07082703709602356,
0.07011756300926208,
0.06976254284381866,
0.0679241418838501,
0.06776084005832672,
0.06739906966686249,
0.06735814362764359,
0.06611283868551254,
0.06500162184238434,
0.06311212480068207,
0.0614882521331310... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,805 | test | O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 | [M+H]+ | null | null | 335.00258 | 30 | null | null | 1 | 1,437 | 0.098885 | O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 | 0.098885 | [
"O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2",
"C#CCNC(=O)CCN1C(=O)C2=C(C1=O)C=C(C=C2)Br",
"CC1=CC(=CC2=C1N(C(=O)C2=O)CC(=O)NCC#C)Br",
"CC1=CC(=NO1)NC(=O)C=CC(=O)C2=CC=C(C=C2)Br",
"C1C2=CC=CC=C2NC(=O)CN1C(=O)C3=CC=C(O3)Br",
"CN1C(=O)CN(C2=CC=CC=C21)C(=O)C3=CC=C(O3)Br",
"CC#CCN1C(=O)C(C(=O)NC1=O)C2=CC=CC=C2Br",
... | [
0.09888462722301483,
0.09332302212715149,
0.08395525813102722,
0.07614484429359436,
0.07495956122875214,
0.07335548847913742,
0.07294123619794846,
0.07143313437700272,
0.07108067721128464,
0.06952907890081406,
0.06877082586288452,
0.06783244758844376,
0.06730011105537415,
0.067091792821884... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,806 | test | O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 | [M+H]+ | null | null | 335.00258 | 20 | null | null | 4 | 1,437 | 0.070941 | C#CCNC(=O)CCN1C(=O)C2=C(C1=O)C=C(C=C2)Br | 0.085201 | [
"C#CCNC(=O)CCN1C(=O)C2=C(C1=O)C=C(C=C2)Br",
"CN1C(=O)CN(C2=CC=CC=C21)C(=O)C3=CC=C(O3)Br",
"CC1=CC(=CC2=C1N(C(=O)C2=O)CC(=O)NCC#C)Br",
"O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2",
"C1C(N(C2=CC=CC=C21)C(=O)C3=CC=C(O3)Br)C(=O)N",
"C1C2=CC=CC=C2NC(=O)CN1C(=O)C3=CC=C(O3)Br",
"CC1=CC=C(C=C1)C(=O)C=CC2=C(C(=O)NC(=O)N... | [
0.08520063757896423,
0.0773368775844574,
0.07364645600318909,
0.07094098627567291,
0.07013028115034103,
0.06980240345001221,
0.06794758886098862,
0.06779410690069199,
0.06742934882640839,
0.06740496307611465,
0.06614547222852707,
0.06503257900476456,
0.06314241141080856,
0.0614996887743473... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,807 | test | O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 | [M+H]+ | null | null | 335.00258 | 60 | null | null | 1 | 1,437 | 0.127058 | O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 | 0.127058 | [
"O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2",
"C#CCNC(=O)CCN1C(=O)C2=C(C1=O)C=C(C=C2)Br",
"CC1=CC(=CC2=C1N(C(=O)C2=O)CC(=O)NCC#C)Br",
"CC1=CC(=NO1)NC(=O)C=CC(=O)C2=CC=C(C=C2)Br",
"COC1=CC=C(C=C1)CN2C=C(C(=O)NC2=O)C#CBr",
"C1=CC=C(C(=C1)C(=O)NNC(=O)C=CC2=CC=CO2)Br",
"COC(=O)C1=CC(=C(C=C1)NC(=O)C2=CC=NC=C2)Br",
... | [
0.12705785036087036,
0.09861444681882858,
0.0929211750626564,
0.09041072428226471,
0.08776122331619263,
0.08529040217399597,
0.08043281733989716,
0.07941384613513947,
0.079304039478302,
0.07906985282897949,
0.07867423444986343,
0.0780053436756134,
0.07784105837345123,
0.07710619270801544,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,808 | test | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | [M-H]- | null | null | 337.99271 | 20 | null | null | 1 | 383 | 0.112294 | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | 0.112294 | [
"O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1",
"C1=CC(=CN=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"C1=CC=NC(=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"CCC1=C(C(=O)NC(=N1)SCC2=CC(=C(C=C2)Cl)Cl)C#N",
"C1=CC(=C(C(=C1)Cl)Cl)C(C#N)NC(=O)CCC2=NC=CS2",
"CC1=C(SC(=C1C#N)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)C",
"C1=CC(=C(C=C1C(C#N)NC(... | [
0.11229404807090759,
0.10518844425678253,
0.10023823380470276,
0.09588136523962021,
0.09519132971763611,
0.09488523751497269,
0.08956882357597351,
0.08460334688425064,
0.0820016860961914,
0.08005759119987488,
0.0789429247379303,
0.07864835858345032,
0.07603965699672699,
0.07193198055028915... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,809 | test | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | [M-H]- | null | null | 337.99271 | 20 | null | null | 1 | 383 | 0.117747 | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | 0.117747 | [
"O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1",
"C1=CC(=CN=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"C1=CC=NC(=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)C(C#N)NC(=O)CCC2=NC=CS2",
"CCC1=C(C(=O)NC(=N1)SCC2=CC(=C(C=C2)Cl)Cl)C#N",
"CC1=C(SC(=C1C#N)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)C",
"C1=CC(=C(C=C1C(C#N)NC(... | [
0.11774708330631256,
0.10213002562522888,
0.09519477188587189,
0.09168214350938797,
0.08863607794046402,
0.08839423954486847,
0.08489207178354263,
0.07819871604442596,
0.07237166166305542,
0.07197325676679611,
0.07033151388168335,
0.07008032500743866,
0.06233514845371246,
0.060759875923395... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,810 | test | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | [M-H]- | null | null | 337.99271 | 60 | null | null | 16 | 383 | 0.048516 | C1=CC(=C(C=C1CC(=O)NC2=NC=C(S2)C#CCN)Cl)Cl | 0.073578 | [
"C1=CC(=C(C=C1CC(=O)NC2=NC=C(S2)C#CCN)Cl)Cl",
"C1=CC=NC(=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"CC1=NC(=CS1)CC(=O)NC(C#N)C2=CC(=C(C=C2)Cl)Cl",
"CC1=C(SC(=C1C#N)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)C",
"C1=CC(=CN=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)C(C#N)NC(=O)CCC2=NC=CS2",
"CCC1=C(C(=O)NC(=N... | [
0.07357765734195709,
0.07252000272274017,
0.07197768241167068,
0.07144321501255035,
0.07130925357341766,
0.07092878967523575,
0.07034098356962204,
0.06650693714618683,
0.05721699073910713,
0.05699064955115318,
0.05556740239262581,
0.05293002724647522,
0.052747130393981934,
0.05127005279064... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,811 | test | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | [M-H]- | null | null | 337.99271 | 30 | null | null | 1 | 383 | 0.124272 | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | 0.124272 | [
"O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1",
"C1=CC(=CN=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"C1=CC=NC(=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)C(C#N)NC(=O)CCC2=NC=CS2",
"CC1=C(SC(=C1C#N)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)C",
"CCC1=C(C(=O)NC(=N1)SCC2=CC(=C(C=C2)Cl)Cl)C#N",
"C1=CC(=C(C=C1C(C#N)NC(... | [
0.12427202612161636,
0.09601754695177078,
0.08697648346424103,
0.08299227058887482,
0.08038389682769775,
0.08008071780204773,
0.07646360248327255,
0.07191438972949982,
0.06649821996688843,
0.06611444056034088,
0.06572087854146957,
0.06468141078948975,
0.059054307639598846,
0.05657693743705... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,812 | test | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | [M-H]- | null | null | 337.99271 | 20 | null | null | 1 | 383 | 0.118876 | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | 0.118876 | [
"O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1",
"C1=CC(=CN=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"C1=CC=NC(=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)C(C#N)NC(=O)CCC2=NC=CS2",
"CC1=C(SC(=C1C#N)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)C",
"CCC1=C(C(=O)NC(=N1)SCC2=CC(=C(C=C2)Cl)Cl)C#N",
"C1=CC(=C(C=C1C(C#N)NC(... | [
0.11887628585100174,
0.08877106010913849,
0.07947919517755508,
0.07478496432304382,
0.07172082364559174,
0.0716293454170227,
0.06901408731937408,
0.06566435098648071,
0.06538861989974976,
0.060203634202480316,
0.05960942804813385,
0.0593719407916069,
0.05723141133785248,
0.0555395781993866... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,813 | test | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | [M+H]+ | null | null | 340.00726 | 20 | null | null | 1 | 383 | 0.123491 | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | 0.123491 | [
"O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1",
"C1=CC(=CN=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"CCC1=C(C(=O)NC(=N1)SCC2=CC(=C(C=C2)Cl)Cl)C#N",
"C1=CC=NC(=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"CC1=C(SC(=C1C#N)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)C",
"C1=CC(=C(C(=C1)Cl)Cl)C(C#N)NC(=O)CCC2=NC=CS2",
"CCC1=C(C(=O)NC(=N1)SCC... | [
0.12349085509777069,
0.10692750662565231,
0.10303474217653275,
0.10259271413087845,
0.09942436963319778,
0.09561854600906372,
0.09414035081863403,
0.0913870632648468,
0.08965503424406052,
0.08905349671840668,
0.08883123844861984,
0.0870201364159584,
0.08497381955385208,
0.0842050239443779,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,814 | test | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | [M+H]+ | null | null | 340.00726 | 20 | null | null | 1 | 383 | 0.131488 | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | 0.131488 | [
"O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1",
"C1=CC(=CN=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"CC1=C(SC(=C1C#N)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)C",
"C1=CC=NC(=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"CCC1=C(C(=O)NC(=N1)SCC2=CC(=C(C=C2)Cl)Cl)C#N",
"C1=CC(=C(C(=C1)Cl)Cl)C(C#N)NC(=O)CCC2=NC=CS2",
"C1=CC(=C(C=C1C(C#N)NC(... | [
0.13148802518844604,
0.11407291889190674,
0.10889171063899994,
0.10775977373123169,
0.10650664567947388,
0.10359758138656616,
0.09672331809997559,
0.09432418644428253,
0.0918024331331253,
0.09068570286035538,
0.08796565979719162,
0.08585730195045471,
0.08333286643028259,
0.0830515697598457... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,815 | test | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | [M+H]+ | null | null | 340.00726 | 60 | null | null | 1 | 383 | 0.125314 | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | 0.125314 | [
"O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1",
"C1=CC(=CN=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"CC1=C(SC(=C1C#N)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)C",
"CCC1=C(C(=O)NC(=N1)SCC2=CC(=C(C=C2)Cl)Cl)C#N",
"C1=CC=NC(=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)C(C#N)NC(=O)CCC2=NC=CS2",
"C1=CC(=C(C=C1C(C#N)NC(... | [
0.12531420588493347,
0.1122361421585083,
0.10954421758651733,
0.1094064861536026,
0.10780201107263565,
0.10397884249687195,
0.09777993708848953,
0.09758041054010391,
0.09528018534183502,
0.09501426666975021,
0.09474017471075058,
0.09369781613349915,
0.08982709050178528,
0.08861789107322693... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,816 | test | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | [M+H]+ | null | null | 340.00726 | 15 | null | null | 1 | 383 | 0.132016 | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | 0.132016 | [
"O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1",
"C1=CC(=CN=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"CC1=C(SC(=C1C#N)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)C",
"C1=CC=NC(=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"CCC1=C(C(=O)NC(=N1)SCC2=CC(=C(C=C2)Cl)Cl)C#N",
"C1=CC(=C(C(=C1)Cl)Cl)C(C#N)NC(=O)CCC2=NC=CS2",
"C1=CC(=C(C=C1C(C#N)NC(... | [
0.13201552629470825,
0.11042280495166779,
0.10297507792711258,
0.10246545821428299,
0.0988723486661911,
0.09883692860603333,
0.09153003245592117,
0.08706074953079224,
0.08449389785528183,
0.08373840153217316,
0.07745702564716339,
0.07704393565654755,
0.07696488499641418,
0.0748334676027298... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,817 | test | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | [M+H]+ | null | null | 340.00726 | 20 | null | null | 1 | 383 | 0.126163 | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | 0.126163 | [
"O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1",
"C1=CC(=CN=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"CC1=C(SC(=C1C#N)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)C",
"C1=CC=NC(=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"CCC1=C(C(=O)NC(=N1)SCC2=CC(=C(C=C2)Cl)Cl)C#N",
"C1=CC(=C(C(=C1)Cl)Cl)C(C#N)NC(=O)CCC2=NC=CS2",
"C1=CC(=C(C=C1C(C#N)NC(... | [
0.1261627972126007,
0.10933079570531845,
0.10413725674152374,
0.10225674510002136,
0.09920893609523773,
0.09887663275003433,
0.09148683398962021,
0.08638319373130798,
0.08470793813467026,
0.08350495994091034,
0.0798669159412384,
0.07653649151325226,
0.07581648975610733,
0.0757407695055008,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,818 | test | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | [M+H]+ | null | null | 340.00726 | 60 | null | null | 1 | 383 | 0.125286 | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | 0.125286 | [
"O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1",
"C1=CC(=CN=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"CC1=C(SC(=C1C#N)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)C",
"CCC1=C(C(=O)NC(=N1)SCC2=CC(=C(C=C2)Cl)Cl)C#N",
"C1=CC=NC(=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)C(C#N)NC(=O)CCC2=NC=CS2",
"C1=CC(=C(C=C1C(C#N)NC(... | [
0.1252857893705368,
0.11222399771213531,
0.1095319539308548,
0.10939786583185196,
0.10779470205307007,
0.10396416485309601,
0.09777593612670898,
0.09757325798273087,
0.09529833495616913,
0.09501084685325623,
0.09474390000104904,
0.0936938151717186,
0.0898357555270195,
0.0886186808347702,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,819 | test | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | [M+H]+ | null | null | 340.00726 | 15 | null | null | 1 | 383 | 0.132262 | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | 0.132262 | [
"O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1",
"C1=CC(=CN=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"CC1=C(SC(=C1C#N)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)C",
"C1=CC=NC(=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"CCC1=C(C(=O)NC(=N1)SCC2=CC(=C(C=C2)Cl)Cl)C#N",
"C1=CC(=C(C(=C1)Cl)Cl)C(C#N)NC(=O)CCC2=NC=CS2",
"C1=CC(=C(C=C1C(C#N)NC(... | [
0.13226249814033508,
0.11043647676706314,
0.10298951715230942,
0.10245612263679504,
0.0988917276263237,
0.09885069727897644,
0.09152553230524063,
0.08707241714000702,
0.08448716998100281,
0.08373110741376877,
0.07744354754686356,
0.07707065343856812,
0.07693895697593689,
0.0747986882925033... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,820 | test | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | [M+H]+ | null | null | 340.00726 | 20 | null | null | 1 | 383 | 0.125587 | O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 | 0.125587 | [
"O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1",
"C1=CC(=CN=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"CC1=C(SC(=C1C#N)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)C",
"C1=CC=NC(=C1)CN(CCC#N)C(=O)C2=C(SC(=C2)Cl)Cl",
"CCC1=C(C(=O)NC(=N1)SCC2=CC(=C(C=C2)Cl)Cl)C#N",
"C1=CC(=C(C(=C1)Cl)Cl)C(C#N)NC(=O)CCC2=NC=CS2",
"C1=CC(=C(C=C1C(C#N)NC(... | [
0.12558723986148834,
0.10892836004495621,
0.10384100675582886,
0.10187547653913498,
0.09878364205360413,
0.0985085740685463,
0.09102924168109894,
0.08592294156551361,
0.08430732041597366,
0.08308124542236328,
0.07952053844928741,
0.07622058689594269,
0.07536789774894714,
0.0753660202026367... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,821 | test | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | [M-H]- | null | null | 429.92833 | 20 | null | null | 1 | 20 | 0.100355 | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | 0.100355 | [
"Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=C(C=C2)Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=CC=C2Cl)I",
"C1=CC(=CC(=C1)Cl)C(=O)NNC(=S)NC2=CC=C(C=C2)I",
"C1=CC(=CN=C1)CNC(=S)NC(=O)C2=C(C=CC(=C2)I)Cl",
"CC1=CC(=C(C=C1)C(=O)NC(=S)NC2=NC=C(C=C2)I)Cl",
"C1=CC=C(C=C1)NNC(=S)NC(=O)C2=... | [
0.10035520046949387,
0.06371764838695526,
0.057668499648571014,
0.0557955726981163,
0.0533612035214901,
0.05106107145547867,
0.05084005370736122,
0.0451289527118206,
0.044895872473716736,
0.04427850618958473,
0.042233772575855255,
0.04158812016248703,
0.04124891012907028,
0.039462585002183... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,822 | test | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | [M-H]- | null | null | 429.92833 | 20 | null | null | 1 | 20 | 0.107175 | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | 0.107175 | [
"Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=C(C=C2)Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=CC=C2Cl)I",
"C1=CC=C(C=C1)NNC(=S)NC(=O)C2=C(C=CC(=C2)I)Cl",
"C1=CC(=CC(=C1)Cl)C(=O)NNC(=S)NC2=CC=C(C=C2)I",
"C1=CC(=CN=C1)CNC(=S)NC(=O)C2=C(C=CC(=C2)I)Cl",
"CC1=CC(=C(C=C1)C(=O)NC(=S)NC2... | [
0.10717500001192093,
0.06892794370651245,
0.059007029980421066,
0.058692604303359985,
0.05715939775109291,
0.0553591288626194,
0.05279642343521118,
0.04800459370017052,
0.046923041343688965,
0.04605676606297493,
0.044531676918268204,
0.04421021789312363,
0.04346032440662384,
0.042428169399... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,823 | test | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | [M-H]- | null | null | 429.92833 | 60 | null | null | 1 | 20 | 0.115321 | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | 0.115321 | [
"Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=C(C=C2)Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=CC=C2Cl)I",
"C1=CC(=CC(=C1)Cl)C(=O)NNC(=S)NC2=CC=C(C=C2)I",
"C1=CC=C(C=C1)NNC(=S)NC(=O)C2=C(C=CC(=C2)I)Cl",
"CC1=CC(=C(C=C1)C(=O)NC(=S)NC2=NC=C(C=C2)I)Cl",
"C1=CC(=CN=C1)CNC(=S)NC(=O)C2=... | [
0.11532139033079147,
0.05147255212068558,
0.044282250106334686,
0.039746180176734924,
0.0382222905755043,
0.03727712109684944,
0.03543751686811447,
0.033653102815151215,
0.033641476184129715,
0.030789095908403397,
0.028021126985549927,
0.025654444471001625,
0.025257505476474762,
0.02474859... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,824 | test | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | [M-H]- | null | null | 429.92833 | 15 | null | null | 1 | 20 | 0.108301 | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | 0.108301 | [
"Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=C(C=C2)Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=CC=C2Cl)I",
"C1=CC=C(C=C1)NNC(=S)NC(=O)C2=C(C=CC(=C2)I)Cl",
"C1=CC(=CC(=C1)Cl)C(=O)NNC(=S)NC2=CC=C(C=C2)I",
"C1=CC(=CN=C1)CNC(=S)NC(=O)C2=C(C=CC(=C2)I)Cl",
"CC1=CC(=C(C=C1)C(=O)NC(=S)NC2... | [
0.10830078274011612,
0.06897248327732086,
0.05920986086130142,
0.058671895414590836,
0.05662882328033447,
0.05561525374650955,
0.05188055336475372,
0.04727209359407425,
0.04639963433146477,
0.0459403432905674,
0.04453248903155327,
0.04403429850935936,
0.04363296180963516,
0.042026624083518... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,825 | test | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | [M-H]- | null | null | 429.92833 | 20 | null | null | 1 | 20 | 0.104859 | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | 0.104859 | [
"Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=C(C=C2)Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=CC=C2Cl)I",
"C1=CC(=CC(=C1)Cl)C(=O)NNC(=S)NC2=CC=C(C=C2)I",
"C1=CC=C(C=C1)NNC(=S)NC(=O)C2=C(C=CC(=C2)I)Cl",
"C1=CC(=CN=C1)CNC(=S)NC(=O)C2=C(C=CC(=C2)I)Cl",
"CC1=CC(=C(C=C1)C(=O)NC(=S)NC2... | [
0.10485915839672089,
0.05889918655157089,
0.05082264170050621,
0.04928524047136307,
0.048205651342868805,
0.04562888294458389,
0.04466909170150757,
0.03925250843167305,
0.039211854338645935,
0.038138680160045624,
0.03538050875067711,
0.03533487766981125,
0.03395918756723404,
0.033689614385... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,826 | test | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | [M+H]+ | null | null | 431.94288 | 20 | null | null | 1 | 20 | 0.100166 | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | 0.100166 | [
"Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1",
"C1=CC(=CC(=C1)Cl)C(=O)NNC(=S)NC2=CC=C(C=C2)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=CC=C2Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=C(C=C2)Cl)I",
"C1=CC(=CN=C1)CNC(=S)NC(=O)C2=C(C=CC(=C2)I)Cl",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC(=CC=C2)Cl)I",
"C1=CC=C(C(=C1)NC(=S)NNC(=O)C2=C... | [
0.1001659482717514,
0.03250444680452347,
0.022543728351593018,
0.022447938099503517,
0.019999250769615173,
0.018734999001026154,
0.018379703164100647,
0.01604274846613407,
0.014123852364718914,
0.012069564312696457,
0.010940170846879482,
0.010395524092018604,
0.006793193053454161,
0.005867... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,827 | test | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | [M+H]+ | null | null | 431.94288 | 20 | null | null | 1 | 20 | 0.121625 | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | 0.121625 | [
"Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1",
"C1=CC(=CC(=C1)Cl)C(=O)NNC(=S)NC2=CC=C(C=C2)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=C(C=C2)Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=CC=C2Cl)I",
"C1=CC(=CN=C1)CNC(=S)NC(=O)C2=C(C=CC(=C2)I)Cl",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC(=CC=C2)Cl)I",
"C1=CC=C(C(=C1)NC(=S)NNC(=O)C2=C... | [
0.12162546068429947,
0.03644810616970062,
0.02919142134487629,
0.028662290424108505,
0.024280807003378868,
0.023562515154480934,
0.02070535160601139,
0.01945236697793007,
0.01841576211154461,
0.017097407951951027,
0.015386035665869713,
0.014942793175578117,
0.01051514782011509,
0.009456256... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,828 | test | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | [M+H]+ | null | null | 431.94288 | 60 | null | null | 1 | 20 | 0.107978 | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | 0.107978 | [
"Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1",
"C1=CC(=CC(=C1)Cl)C(=O)NNC(=S)NC2=CC=C(C=C2)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=CC=C2Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=C(C=C2)Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC(=CC=C2)Cl)I",
"C1=CC=C(C(=C1)NC(=S)NNC(=O)C2=CC(=CC=C2)Cl)I",
"C1=CC(=CN=C1)CNC(=S)NC(=O)C2=C(... | [
0.10797806829214096,
0.02943950891494751,
0.015502247028052807,
0.014857825823128223,
0.013902591541409492,
0.013418435119092464,
0.012278184294700623,
0.009291594848036766,
0.0075105479918420315,
0.006638099439442158,
0.00490453140810132,
0.0035234945826232433,
-0.0008605998009443283,
-0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,829 | test | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | [M+H]+ | null | null | 431.94288 | 30 | null | null | 1 | 20 | 0.142011 | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | 0.142011 | [
"Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1",
"C1=CC(=CC(=C1)Cl)C(=O)NNC(=S)NC2=CC=C(C=C2)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=C(C=C2)Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=CC=C2Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC(=CC=C2)Cl)I",
"C1=CC(=CN=C1)CNC(=S)NC(=O)C2=C(C=CC(=C2)I)Cl",
"C1=CC=C(C=C1)NNC(=S)NC(=O)C2=C(... | [
0.14201071858406067,
0.03118051029741764,
0.027505386620759964,
0.026625772938132286,
0.020767679437994957,
0.01995737850666046,
0.01508214883506298,
0.015050027519464493,
0.014688977971673012,
0.014397552236914635,
0.013137776404619217,
0.012371174059808254,
0.007898598909378052,
0.003712... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,830 | test | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | [M+H]+ | null | null | 431.94288 | 20 | null | null | 1 | 20 | 0.143606 | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | 0.143606 | [
"Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1",
"C1=CC(=CC(=C1)Cl)C(=O)NNC(=S)NC2=CC=C(C=C2)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=C(C=C2)Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=CC=C2Cl)I",
"C1=CC(=CN=C1)CNC(=S)NC(=O)C2=C(C=CC(=C2)I)Cl",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC(=CC=C2)Cl)I",
"C1=CC=C(C=C1)NNC(=S)NC(=O)C2=C(... | [
0.14360637962818146,
0.032796744257211685,
0.03129447251558304,
0.02993563562631607,
0.0231589637696743,
0.0231371708214283,
0.018332216888666153,
0.01768493838608265,
0.017117761075496674,
0.01669762097299099,
0.015871206298470497,
0.01539674587547779,
0.011091222055256367,
0.006506173405... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,831 | test | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | [M+H]+ | null | null | 431.94288 | 30 | null | null | 1 | 20 | 0.142017 | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | 0.142017 | [
"Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1",
"C1=CC(=CC(=C1)Cl)C(=O)NNC(=S)NC2=CC=C(C=C2)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=C(C=C2)Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=CC=C2Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC(=CC=C2)Cl)I",
"C1=CC(=CN=C1)CNC(=S)NC(=O)C2=C(C=CC(=C2)I)Cl",
"CC1=NC(=CC=C1)NC(=S)NC(=O)C2=C(... | [
0.14201678335666656,
0.031163983047008514,
0.027704939246177673,
0.02691713348031044,
0.020931856706738472,
0.020161021500825882,
0.015199244022369385,
0.015078127384185791,
0.014703655615448952,
0.014565689489245415,
0.013262361288070679,
0.012628050521016121,
0.00812184065580368,
0.00394... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,832 | test | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | [M+H]+ | null | null | 431.94288 | 60 | null | null | 1 | 20 | 0.107551 | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | 0.107551 | [
"Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1",
"C1=CC(=CC(=C1)Cl)C(=O)NNC(=S)NC2=CC=C(C=C2)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=CC=C2Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=C(C=C2)Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC(=CC=C2)Cl)I",
"C1=CC=C(C(=C1)NC(=S)NNC(=O)C2=CC(=CC=C2)Cl)I",
"C1=CC(=CN=C1)CNC(=S)NC(=O)C2=C(... | [
0.10755050927400589,
0.02952590025961399,
0.016057828441262245,
0.015246433205902576,
0.014244336634874344,
0.013534407131373882,
0.012708999216556549,
0.009726339019834995,
0.007533511612564325,
0.006974047049880028,
0.005178081803023815,
0.004058090969920158,
-0.0002883587731048465,
-0.0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,833 | test | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | [M+H]+ | null | null | 431.94288 | 20 | null | null | 1 | 20 | 0.143754 | Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | 0.143754 | [
"Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1",
"C1=CC(=CC(=C1)Cl)C(=O)NNC(=S)NC2=CC=C(C=C2)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=C(C=C2)Cl)I",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC=CC=C2Cl)I",
"C1=CC(=CN=C1)CNC(=S)NC(=O)C2=C(C=CC(=C2)I)Cl",
"CC1=CC(=CN=C1NC(=S)NC(=O)C2=CC(=CC=C2)Cl)I",
"C1=CC=C(C=C1)NNC(=S)NC(=O)C2=C(... | [
0.14375422894954681,
0.03290320187807083,
0.03177594766020775,
0.0305068027228117,
0.02360502816736698,
0.02349391207098961,
0.018495697528123856,
0.01805374026298523,
0.017520779743790627,
0.016830524429678917,
0.016199562698602676,
0.01591883972287178,
0.011587236076593399,
0.00699427025... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,834 | test | FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 | [M-H]- | null | null | 318.0808 | 20 | null | null | 23 | 112 | 0.022557 | CN1C(=O)C(=CNC1=O)CC2=NC=NN2C3=CC(=C(C=C3)F)F | 0.060049 | [
"CN1C(=O)C(=CNC1=O)CC2=NC=NN2C3=CC(=C(C=C3)F)F",
"CN1C=C(C(=N1)C(F)F)NC(=O)C2=CC(=O)NC3=C2C=CC=N3",
"C1CN(C(=O)CN1C(=O)C2=C(C=NC=C2)F)C3=NC=C(C=N3)F",
"C1CN(C(=O)CN1C(=O)C2=CC(=CN=C2)F)C3=NC=C(C=N3)F",
"COC1=NC=CN2C1=NN=C2CNC(=O)C3=CC(=C(C=C3)F)F",
"CN1C2=C(C=N1)C(=O)N(C=N2)CC(=O)NC3=CC(=C(C=C3)F)F",
"C... | [
0.06004863604903221,
0.05328596010804176,
0.05273328348994255,
0.04426204785704613,
0.04255291819572449,
0.038984786719083786,
0.038392338901758194,
0.03819068521261215,
0.037380583584308624,
0.03631493076682091,
0.03556077182292938,
0.03220269829034805,
0.03130137175321579,
0.029920127242... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,835 | test | FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 | [M-H]- | null | null | 318.0808 | 20 | null | null | 16 | 112 | 0.041478 | CN1C(=O)C(=CNC1=O)CC2=NC=NN2C3=CC(=C(C=C3)F)F | 0.060858 | [
"CN1C(=O)C(=CNC1=O)CC2=NC=NN2C3=CC(=C(C=C3)F)F",
"COC1=NC=CN2C1=NN=C2CNC(=O)C3=CC(=C(C=C3)F)F",
"C1=CC2=NNN=C2C=C1NC(=O)C3=CC(=NC=C3)OCC(F)F",
"CN1C2=C(C=N1)C(=O)N(C=N2)CC(=O)NC3=CC(=C(C=C3)F)F",
"C1=COC(=C1)C2=NNC(=N2)CNC(=O)NC3=C(C=C(C=C3)F)F",
"CN1C=C(C(=N1)C(F)F)NC(=O)C2=CC(=O)NC3=C2C=CC=N3",
"CN1C2... | [
0.06085806339979172,
0.060375604778528214,
0.05537177994847298,
0.055353451520204544,
0.05519634112715721,
0.05227493867278099,
0.05222972482442856,
0.050607506185770035,
0.05010109767317772,
0.04866563528776169,
0.047922540456056595,
0.0478825718164444,
0.04768368601799011,
0.047609340399... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,836 | test | FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 | [M-H]- | null | null | 318.0808 | 60 | null | null | 23 | 112 | 0.03287 | CN1C(=O)C(=CNC1=O)CC2=NC=NN2C3=CC(=C(C=C3)F)F | 0.060361 | [
"CN1C(=O)C(=CNC1=O)CC2=NC=NN2C3=CC(=C(C=C3)F)F",
"COC1=NC=CN2C1=NN=C2CNC(=O)C3=CC(=C(C=C3)F)F",
"CN1C2=C(C=N1)C(=O)N(C=N2)CC(=O)NC3=CC(=C(C=C3)F)F",
"C1=CC2=NNN=C2C=C1NC(=O)C3=CC(=NC=C3)OCC(F)F",
"CN1C=C(C(=N1)C(F)F)NC(=O)C2=CC(=O)NC3=C2C=CC=N3",
"C1=CC(=C(C=C1F)F)NC(=O)N=NC(=O)NCC2=CC=NC=C2",
"C1=COC(=... | [
0.060360632836818695,
0.0567711666226387,
0.05245121568441391,
0.052146054804325104,
0.051743585616350174,
0.050653982907533646,
0.05024036020040512,
0.04995507001876831,
0.04919493943452835,
0.04701727628707886,
0.04592834785580635,
0.044385410845279694,
0.04391355812549591,
0.04280471429... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,837 | test | FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 | [M-H]- | null | null | 318.0808 | 15 | null | null | 15 | 112 | 0.031823 | COC1=NC=CN2C1=NN=C2CNC(=O)C3=CC(=C(C=C3)F)F | 0.047072 | [
"COC1=NC=CN2C1=NN=C2CNC(=O)C3=CC(=C(C=C3)F)F",
"C1=CC2=NNN=C2C=C1NC(=O)C3=CC(=NC=C3)OCC(F)F",
"CN1C(=O)C(=CNC1=O)CC2=NC=NN2C3=CC(=C(C=C3)F)F",
"C1=COC(=C1)C2=NNC(=N2)CNC(=O)NC3=C(C=C(C=C3)F)F",
"CN1C2=C(C=N1)C(=O)N(C=N2)CC(=O)NC3=CC(=C(C=C3)F)F",
"C1=CC(=CN=C1)CNC(=O)N=NC(=O)NC2=C(C=C(C=C2)F)F",
"CN1C2=... | [
0.04707157239317894,
0.045740190893411636,
0.04549263417720795,
0.04523438215255737,
0.04364856332540512,
0.04121500253677368,
0.04118478298187256,
0.039871927350759506,
0.03934965655207634,
0.039031632244586945,
0.03724219277501106,
0.036547645926475525,
0.03649910166859627,
0.03388051316... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,838 | test | FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 | [M-H]- | null | null | 318.0808 | 20 | null | null | 15 | 112 | 0.03267 | COC1=NC=CN2C1=NN=C2CNC(=O)C3=CC(=C(C=C3)F)F | 0.04929 | [
"COC1=NC=CN2C1=NN=C2CNC(=O)C3=CC(=C(C=C3)F)F",
"C1=COC(=C1)C2=NNC(=N2)CNC(=O)NC3=C(C=C(C=C3)F)F",
"C1=CC2=NNN=C2C=C1NC(=O)C3=CC(=NC=C3)OCC(F)F",
"CN1C(=O)C(=CNC1=O)CC2=NC=NN2C3=CC(=C(C=C3)F)F",
"CN1C2=C(C=N1)C(=O)N(C=N2)CC(=O)NC3=CC(=C(C=C3)F)F",
"C1=CC(=CN=C1)CNC(=O)N=NC(=O)NC2=C(C=C(C=C2)F)F",
"CN1C2=... | [
0.049289703369140625,
0.04778677597641945,
0.04749853163957596,
0.047399766743183136,
0.04547351598739624,
0.043339964002370834,
0.0430220365524292,
0.04177498072385788,
0.04167700186371803,
0.04069482535123825,
0.039002660661935806,
0.03875558078289032,
0.03804049640893936,
0.036245130002... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,839 | test | FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 | [M-H]- | null | null | 318.0808 | 60 | null | null | 23 | 112 | 0.033052 | CN1C(=O)C(=CNC1=O)CC2=NC=NN2C3=CC(=C(C=C3)F)F | 0.060323 | [
"CN1C(=O)C(=CNC1=O)CC2=NC=NN2C3=CC(=C(C=C3)F)F",
"COC1=NC=CN2C1=NN=C2CNC(=O)C3=CC(=C(C=C3)F)F",
"CN1C2=C(C=N1)C(=O)N(C=N2)CC(=O)NC3=CC(=C(C=C3)F)F",
"C1=CC2=NNN=C2C=C1NC(=O)C3=CC(=NC=C3)OCC(F)F",
"CN1C=C(C(=N1)C(F)F)NC(=O)C2=CC(=O)NC3=C2C=CC=N3",
"C1=CC(=C(C=C1F)F)NC(=O)N=NC(=O)NCC2=CC=NC=C2",
"C1=COC(=... | [
0.060323212295770645,
0.05670415982604027,
0.05236062407493591,
0.0521807037293911,
0.051734380424022675,
0.0504031702876091,
0.05008901655673981,
0.049722928553819656,
0.049048569053411484,
0.04687850549817085,
0.046028390526771545,
0.044241346418857574,
0.04385969787836075,
0.04273353144... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,840 | test | FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 | [M-H]- | null | null | 318.0808 | 15 | null | null | 15 | 112 | 0.031584 | COC1=NC=CN2C1=NN=C2CNC(=O)C3=CC(=C(C=C3)F)F | 0.046847 | [
"COC1=NC=CN2C1=NN=C2CNC(=O)C3=CC(=C(C=C3)F)F",
"C1=CC2=NNN=C2C=C1NC(=O)C3=CC(=NC=C3)OCC(F)F",
"CN1C(=O)C(=CNC1=O)CC2=NC=NN2C3=CC(=C(C=C3)F)F",
"C1=COC(=C1)C2=NNC(=N2)CNC(=O)NC3=C(C=C(C=C3)F)F",
"CN1C2=C(C=N1)C(=O)N(C=N2)CC(=O)NC3=CC(=C(C=C3)F)F",
"C1=CC(=CN=C1)CNC(=O)N=NC(=O)NC2=C(C=C(C=C2)F)F",
"CN1C2=... | [
0.04684711620211601,
0.04559933394193649,
0.04523247852921486,
0.045121919363737106,
0.043458424508571625,
0.04115642234683037,
0.04099335893988609,
0.03970380127429962,
0.03912120312452316,
0.03899611905217171,
0.03707028180360794,
0.03640059381723404,
0.03623894602060318,
0.0336823910474... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,841 | test | FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 | [M-H]- | null | null | 318.0808 | 20 | null | null | 15 | 112 | 0.032796 | COC1=NC=CN2C1=NN=C2CNC(=O)C3=CC(=C(C=C3)F)F | 0.049064 | [
"COC1=NC=CN2C1=NN=C2CNC(=O)C3=CC(=C(C=C3)F)F",
"C1=COC(=C1)C2=NNC(=N2)CNC(=O)NC3=C(C=C(C=C3)F)F",
"C1=CC2=NNN=C2C=C1NC(=O)C3=CC(=NC=C3)OCC(F)F",
"CN1C(=O)C(=CNC1=O)CC2=NC=NN2C3=CC(=C(C=C3)F)F",
"CN1C2=C(C=N1)C(=O)N(C=N2)CC(=O)NC3=CC(=C(C=C3)F)F",
"C1=CC(=CN=C1)CNC(=O)N=NC(=O)NC2=C(C=C(C=C2)F)F",
"CN1C2=... | [
0.04906395450234413,
0.04746923968195915,
0.047445155680179596,
0.04721476137638092,
0.04523899406194687,
0.042956285178661346,
0.04271195828914642,
0.04147953912615776,
0.041264377534389496,
0.04057282954454422,
0.03870309889316559,
0.038546085357666016,
0.038044773042201996,
0.0360411182... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,842 | test | FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 | [M+H]+ | null | null | 320.09536 | 20 | null | null | 36 | 112 | 0.154 | CC1=NC=CC(=N1)CN2C=CC(=CC2=O)C3=NN=C(O3)C(F)F | 0.183625 | [
"CC1=NC=CC(=N1)CN2C=CC(=CC2=O)C3=NN=C(O3)C(F)F",
"C1C(CC1(F)F)C2=CC(=NN3C2=NC=C3)N4C=CC(=O)NC4=O",
"C1C(CC1(F)F)C2=CC(=NN3C2=NC=C3)C4=CNC(=O)NC4=O",
"C1C(C1C(F)F)C2=CC(=NN3C2=NC=C3)C4=CNC(=O)NC4=O",
"C1C(C1C(F)F)C2=CC(=NN3C2=CN=C3)C4=CNC(=O)NC4=O",
"CN1C(=O)C(=CNC1=O)CC2=NC=NN2C3=CC(=C(C=C3)F)F",
"C1=CN... | [
0.1836250275373459,
0.17812711000442505,
0.17666925489902496,
0.17163795232772827,
0.17150235176086426,
0.1700519472360611,
0.16939549148082733,
0.1675156205892563,
0.16637153923511505,
0.16595163941383362,
0.16508586704730988,
0.16454529762268066,
0.16427364945411682,
0.16386158764362335,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,843 | test | FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 | [M+H]+ | null | null | 320.09536 | 20 | null | null | 34 | 112 | 0.153684 | CC1=NC=CC(=N1)CN2C=CC(=CC2=O)C3=NN=C(O3)C(F)F | 0.18216 | [
"CC1=NC=CC(=N1)CN2C=CC(=CC2=O)C3=NN=C(O3)C(F)F",
"C1C(CC1(F)F)C2=CC(=NN3C2=NC=C3)N4C=CC(=O)NC4=O",
"C1C(CC1(F)F)C2=CC(=NN3C2=NC=C3)C4=CNC(=O)NC4=O",
"C1C(C1C(F)F)C2=CC(=NN3C2=NC=C3)C4=CNC(=O)NC4=O",
"C1C(C1C(F)F)C2=CC(=NN3C2=CN=C3)C4=CNC(=O)NC4=O",
"CN1C(=O)C(=CNC1=O)CC2=NC=NN2C3=CC(=C(C=C3)F)F",
"C1=CN... | [
0.1821603626012802,
0.1754828840494156,
0.17401917278766632,
0.16903147101402283,
0.1689438670873642,
0.1676994413137436,
0.16739949584007263,
0.16633954644203186,
0.16448438167572021,
0.16444627940654755,
0.16272686421871185,
0.1624603122472763,
0.16237644851207733,
0.16210153698921204,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,844 | test | FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 | [M+H]+ | null | null | 320.09536 | 60 | null | null | 38 | 112 | 0.060752 | CN1C(=O)C(=CNC1=O)CC2=NC=NN2C3=CC(=C(C=C3)F)F | 0.098116 | [
"CN1C(=O)C(=CNC1=O)CC2=NC=NN2C3=CC(=C(C=C3)F)F",
"CN1C=C(C(=N1)C(F)F)NC(=O)C2=COC(=N2)C3=CC=NC=C3",
"COC1=NC=CN2C1=NN=C2CNC(=O)C3=CC(=C(C=C3)F)F",
"CN1C=C(C(=N1)C(F)F)NC(=O)C2=CC(=O)NC3=C2C=CC=N3",
"CN1C=NC2=C(C1=O)C=CC(=C2)NC(=O)C3=NNC(=C3)C(F)F",
"CN1C2=C(C=N1)C(=O)N(C=N2)CC(=O)NC3=CC(=C(C=C3)F)F",
"C... | [
0.09811621159315109,
0.08530615270137787,
0.08289408683776855,
0.08222408592700958,
0.08102918416261673,
0.08045968413352966,
0.07885019481182098,
0.07881535589694977,
0.0784580409526825,
0.07530920207500458,
0.07492254674434662,
0.07473567128181458,
0.0744500681757927,
0.07324089109897614... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,845 | test | FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 | [M+H]+ | null | null | 320.09536 | 15 | null | null | 1 | 112 | 0.079727 | FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 | 0.079727 | [
"FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1",
"C1CN(C(=O)CN1C(=O)C2=CC(=CN=C2)F)C3=NC=C(C=N3)F",
"C1CC(CC2=C1ON=C2C(=O)NC3=CN4C=NN=C4C=C3)(F)F",
"C1C(C(OC2=CC=CC=C21)C(F)F)C3=NC(=NO3)C4=NC=NN4",
"C1C(CC1(F)F)C2=CC(=NN3C2=NC=C3)C4=CNC(=O)NC4=O",
"CN1C2=CC=CC=C2C(=CC1=O)C(=O)NC3=NNC(=N3)C(F)F",
"C1=... | [
0.07972656190395355,
0.07440018653869629,
0.07311376929283142,
0.06871878355741501,
0.06646233797073364,
0.06563816219568253,
0.06448914110660553,
0.0643395483493805,
0.06303632259368896,
0.06271614879369736,
0.062283214181661606,
0.061932165175676346,
0.06149931252002716,
0.06030251085758... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,846 | test | FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 | [M+H]+ | null | null | 320.09536 | 20 | null | null | 5 | 112 | 0.124451 | C1C(CC1(F)F)C2=CC(=NN3C2=NC=C3)C4=CNC(=O)NC4=O | 0.130552 | [
"C1C(CC1(F)F)C2=CC(=NN3C2=NC=C3)C4=CNC(=O)NC4=O",
"C1CC1C(=O)NC2=CC3=NC(=NN3C(=N2)C4=CC=CO4)C(F)F",
"C1C(C1C(F)F)C2=CC(=NN3C2=CN=C3)C4=CNC(=O)NC4=O",
"C1C(C1C(F)F)C2=CC(=NN3C2=NC=C3)C4=CNC(=O)NC4=O",
"FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1",
"C1CN(C(=O)CN1C(=O)C2=CC(=CN=C2)F)C3=NC=C(C=N3)F",
"... | [
0.13055241107940674,
0.12892277538776398,
0.12852203845977783,
0.126346617937088,
0.12445084750652313,
0.12357820570468903,
0.12248755991458893,
0.12233905494213104,
0.12082422524690628,
0.12007199227809906,
0.11910368502140045,
0.11868872493505478,
0.11709724366664886,
0.11517789959907532... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.