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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
506,547 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 | [M-H]- | null | null | 307.0062 | 20 | null | null | 22 | 475 | 0.05366 | CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl | 0.079713 | [
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"CS(=O)(=O)C1=C(N2C(=NC=N2)N=C1)C3=CC=C(C=C3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"CN1C(=O)C2=C(NC1=S)N=C(N2O)C3=CC=C(C=C3)Cl",
"CC1=NC(=CC(=O)N1CC2=NC3=C(C(=O... | [
0.07971258461475372,
0.07305782288312912,
0.07289920002222061,
0.07105569541454315,
0.07024991512298584,
0.06620242446660995,
0.06585744023323059,
0.06301282346248627,
0.06274385005235672,
0.06271669268608093,
0.06200859323143959,
0.06200782582163811,
0.06180473417043686,
0.061763439327478... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,548 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 | [M-H]- | null | null | 307.0062 | 20 | null | null | 18 | 475 | 0.050051 | CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl | 0.069471 | [
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"CS(=O)(=O)C1=C(N2C(=NC=N2)N=C1)C3=CC=C(C=C3)Cl",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"CC1=NC(=CC(=O)N1CC2=NC3=C(C(=O... | [
0.06947129964828491,
0.06889330595731735,
0.06616882979869843,
0.06232104450464249,
0.0589776374399662,
0.05790683254599571,
0.05761318653821945,
0.0556308850646019,
0.05470578372478485,
0.05283787474036217,
0.05267215892672539,
0.05253959447145462,
0.0522802360355854,
0.0520203560590744,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,549 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 | [M-H]- | null | null | 307.0062 | 45 | null | null | 21 | 475 | 0.053143 | C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl | 0.074762 | [
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"CC1=NC(=CC(=O)N1CC2=NC3=C(C(=O)N2)SC=C3)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C2=NNC(=O)C=... | [
0.07476159930229187,
0.07313484698534012,
0.07196766138076782,
0.0656231939792633,
0.06515451520681381,
0.06472530961036682,
0.06192108988761902,
0.06175338849425316,
0.06017351150512695,
0.059383995831012726,
0.05938231572508812,
0.05885148048400879,
0.05786978080868721,
0.055990703403949... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,550 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 | [M-H]- | null | null | 307.0062 | 60 | null | null | 56 | 475 | 0.043582 | C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl | 0.073904 | [
"C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl",
"C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2",
"C1=CC(=C(C=C1Cl)NC(=O)C2=NNC(=O)C=C2)C(=S)N",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C1=CC(=CC=C1C=NNC(=O)C2=CNC(=S)NC2=O)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"C1=CC(=NN=C1)CNS(=O)(=O)C2=CC(=... | [
0.07390395551919937,
0.07318385690450668,
0.06442699581384659,
0.06291434168815613,
0.06271734833717346,
0.06119992211461067,
0.058810219168663025,
0.05648232251405716,
0.054776210337877274,
0.054516494274139404,
0.05440816655755043,
0.05429491400718689,
0.05428129807114601,
0.053459525108... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,551 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 | [M-H]- | null | null | 307.0062 | 20 | null | null | 6 | 475 | 0.04352 | C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl | 0.055685 | [
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1",
"COC(=O)C1=NN2C(=NN=C2SC1)C3=CC=C(C=C3)Cl"... | [
0.05568471923470497,
0.05402027443051338,
0.05202949047088623,
0.04566016048192978,
0.04522615298628807,
0.043520115315914154,
0.04324812442064285,
0.04254332184791565,
0.04144670441746712,
0.0392717644572258,
0.039222992956638336,
0.03876589983701706,
0.03793901577591896,
0.03723460063338... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,552 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 | [M+H]+ | null | null | 309.02075 | 20 | null | null | 127 | 475 | 0.067534 | CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl | 0.109663 | [
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C1=CN2C(=C(C=N2)C3=CC(=C(C=C3)S(=O)(=O)N)Cl)N=C1",
"CS(=O)(=O)C1=NC(=C(C(=N1)N)C#N)C2=CC=CC=C2Cl",
"CS(=O)(=O)C1=NC(=C(C(=N1)N)C#N)C2=CC=C(C=C2)Cl",
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"CS(=O)(=O)C1=C(N2C(=NC=N2)N=C1)C3=CC=C(C=C3)Cl",
"CC1=NC(=CC(=O)... | [
0.10966327786445618,
0.09819518029689789,
0.09697475284337997,
0.09638616442680359,
0.09629278630018234,
0.09586891531944275,
0.09437243640422821,
0.09401876479387283,
0.09227481484413147,
0.09147395193576813,
0.09140580892562866,
0.0909072756767273,
0.09084397554397583,
0.0887793600559234... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,553 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 | [M+H]+ | null | null | 309.02075 | 20 | null | null | 14 | 475 | 0.06555 | C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl | 0.079733 | [
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl",
"CC1=NC(=CC(=O)N1CC2=NC3=C(C(=O)... | [
0.07973276823759079,
0.07871337234973907,
0.07594490796327591,
0.07350234687328339,
0.07265020906925201,
0.07255089282989502,
0.07195627689361572,
0.07118992507457733,
0.06905966252088547,
0.0670156180858612,
0.06697140634059906,
0.0660720244050026,
0.06565457582473755,
0.06554988771677017... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,554 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 | [M+H]+ | null | null | 309.02075 | 60 | null | null | 128 | 475 | 0.044303 | C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl | 0.073589 | [
"C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl",
"C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2",
"C1=CC=C2C(=C1)C(=CN2C3=NC(=NC=C3)Cl)NS(=O)O",
"C1=CC2=NSN=C2C(=C1Cl)NC(=O)C3=CC=C(O3)CN",
"C1=CC(=CC=C1C=NNC(=O)C2=CNC(=S)NC2=O)Cl",
"CCN1C(=CSC1=C(C#N)C2=NC(=NC=C2)Cl)C(=O)O",
"C1=CC(=NN=C1)CNS(=O)(=O)C2=CC(=... | [
0.0735887736082077,
0.07315215468406677,
0.0630917176604271,
0.06164427101612091,
0.06050819158554077,
0.060032930225133896,
0.05956830084323883,
0.05875667929649353,
0.05861414596438408,
0.058292388916015625,
0.05825647711753845,
0.05824143812060356,
0.057823359966278076,
0.05772758275270... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,555 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 | [M+H]+ | null | null | 309.02075 | 30 | null | null | 17 | 475 | 0.052438 | C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2 | 0.070278 | [
"C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2",
"C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl",
"C1=CC(=CC=C1C=NNC(=O)C2=CNC(=S)NC2=O)Cl",
"C1=CC(=NN=C1)CNS(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"CCN1C(=CSC1=C(C#N)C2=NC(=NC=C2)Cl)C(=O)O",
"C1=CC(=C(C=C1Cl)NC(=O)C2=NNC(=O... | [
0.07027754187583923,
0.06992955505847931,
0.059160731732845306,
0.05790777504444122,
0.05755673721432686,
0.05743243545293808,
0.05717228353023529,
0.05478226765990257,
0.05425386130809784,
0.05382201075553894,
0.05378784239292145,
0.05371174216270447,
0.05352750048041344,
0.05306493863463... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,556 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 | [M+H]+ | null | null | 309.02075 | 20 | null | null | 4 | 475 | 0.057704 | C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl | 0.066022 | [
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"CC1=NC(=CC(=O)N1CC2=NC3=C(C(=O)N2)SC=C3)Cl",
"CS(=O)(=O)C1=NC(=C(C(=N1)N)C#N)C2=CC=CC=... | [
0.06602172553539276,
0.061157990247011185,
0.06099407374858856,
0.057703807950019836,
0.05742175877094269,
0.0493287518620491,
0.04680430144071579,
0.04677065461874008,
0.04615408927202225,
0.0458538681268692,
0.04456673935055733,
0.04456319659948349,
0.04383641481399536,
0.043580841273069... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,557 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 | [M+H]+ | null | null | 309.02075 | 60 | null | null | 131 | 475 | 0.044485 | C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl | 0.073844 | [
"C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl",
"C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2",
"C1=CC=C2C(=C1)C(=CN2C3=NC(=NC=C3)Cl)NS(=O)O",
"C1=CC2=NSN=C2C(=C1Cl)NC(=O)C3=CC=C(O3)CN",
"C1=CC(=CC=C1C=NNC(=O)C2=CNC(=S)NC2=O)Cl",
"CCN1C(=CSC1=C(C#N)C2=NC(=NC=C2)Cl)C(=O)O",
"C1=CC(=NN=C1)CNS(=O)(=O)C2=CC(=... | [
0.07384435832500458,
0.07344257086515427,
0.06442657113075256,
0.06260870397090912,
0.06070776283740997,
0.060494016855955124,
0.05960646644234657,
0.05951761454343796,
0.05919662117958069,
0.0591459646821022,
0.05902378633618355,
0.0585670992732048,
0.05855419114232063,
0.0582701079547405... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,558 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 | [M+H]+ | null | null | 309.02075 | 30 | null | null | 19 | 475 | 0.052693 | C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2 | 0.070699 | [
"C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2",
"C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl",
"C1=CC(=CC=C1C=NNC(=O)C2=CNC(=S)NC2=O)Cl",
"CCN1C(=CSC1=C(C#N)C2=NC(=NC=C2)Cl)C(=O)O",
"C1=CC(=NN=C1)CNS(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C2=NNC(=O)C=C2)C(=S)N",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC... | [
0.07069871574640274,
0.0702928751707077,
0.05939703434705734,
0.05804573372006416,
0.05796778202056885,
0.05728942155838013,
0.05723655968904495,
0.05485517531633377,
0.05483512580394745,
0.05415189266204834,
0.05411029979586601,
0.05356784909963608,
0.05355954170227051,
0.0535002201795578... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,559 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 | [M+H]+ | null | null | 309.02075 | 20 | null | null | 4 | 475 | 0.058065 | C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl | 0.066056 | [
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"CC1=NC(=CC(=O)N1CC2=NC3=C(C(=O)N2)SC=C3)Cl",
"CS(=O)(=O)C1=NC(=C(C(=N1)N)C#N)C2=CC=CC=... | [
0.06605605036020279,
0.06141652166843414,
0.061017490923404694,
0.058064643293619156,
0.057455647736787796,
0.04953079670667648,
0.04694252088665962,
0.04684630036354065,
0.04641233757138252,
0.046011488884687424,
0.044795818626880646,
0.04467770457267761,
0.04398861899971962,
0.0438087955... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,560 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [M+H]+ | null | null | 309.02075 | 20 | null | null | 166 | 475 | 0.052976 | CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl | 0.094862 | [
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"CS(=O)(=O)C1=NC(=C(C(=N1)N)C#N)C2=CC=CC=C2Cl",
"CS(=O)(=O)C1=NC(=C(C(=N1)N)C#N)C2=CC=C(C=C2)Cl",
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"CN1C=C(C(=N1)C=C(C#N)S(=O)(... | [
0.09486182779073715,
0.08812274038791656,
0.08700079470872879,
0.08627574145793915,
0.0856495201587677,
0.08555149286985397,
0.08480000495910645,
0.08425460010766983,
0.08206979185342789,
0.08193880319595337,
0.08106406033039093,
0.07890641689300537,
0.07606155425310135,
0.0745751336216926... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,561 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [M+H]+ | null | null | 309.02075 | 20 | null | null | 58 | 475 | 0.053565 | C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl | 0.080821 | [
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2",
"C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C2=NNC(=O... | [
0.08082128316164017,
0.07688052952289581,
0.07446517050266266,
0.07445493340492249,
0.0717901811003685,
0.07155011594295502,
0.0714767724275589,
0.06850946694612503,
0.06834753602743149,
0.06602591276168823,
0.06559288501739502,
0.06371217966079712,
0.0635722205042839,
0.06291931867599487,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,562 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [M+H]+ | null | null | 309.02075 | 60 | null | null | 206 | 475 | 0.037796 | C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl | 0.075439 | [
"C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl",
"C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2",
"C1=CC(=NN=C1)CNS(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C1=CC(=CC=C1C=NNC(=O)C2=CNC(=S)NC2=O)Cl",
"C1=CC(=C(C=C1C(=O)NC2=NN=NS2)Cl)C#CCCO",
"CC1=NC(=NC=C1)NS(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C1=CC(=NN=C1)CNS(=O)(=O)C2=C... | [
0.07543879747390747,
0.07447256147861481,
0.06299681216478348,
0.06233765184879303,
0.059574637562036514,
0.05887971818447113,
0.05855046957731247,
0.058233849704265594,
0.058160241693258286,
0.05802122876048088,
0.057474225759506226,
0.057211894541978836,
0.056784216314554214,
0.056648090... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,563 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [M+H]+ | null | null | 309.02075 | 30 | null | null | 32 | 475 | 0.048123 | C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2 | 0.071733 | [
"C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2",
"C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl",
"C1=CC(=CC=C1C=NNC(=O)C2=CNC(=S)NC2=O)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C1=CC(=NN=C1)CNS(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C2=NNC(=O)C=C2)C(=S)N",
"CCN1C(=CSC1=C(C#N)C2=NC(=NC=... | [
0.07173304259777069,
0.07161755859851837,
0.06118551641702652,
0.061060212552547455,
0.06047737970948219,
0.05990537256002426,
0.05742377042770386,
0.05717479810118675,
0.05714472755789757,
0.05707597732543945,
0.054945893585681915,
0.05493078753352165,
0.05471447855234146,
0.0545838549733... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,564 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [M+H]+ | null | null | 309.02075 | 20 | null | null | 5 | 475 | 0.055936 | C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl | 0.068509 | [
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl",
"CC1=NC(=CC(=O)N1CC2=NC3=C(C(=O)N2)SC=C3)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C2=NNC(=O)C=C2)C(=S)... | [
0.06850925832986832,
0.06390714645385742,
0.06362693756818771,
0.06000825762748718,
0.055935703217983246,
0.052119553089141846,
0.04990513250231743,
0.049884624779224396,
0.04833152890205383,
0.047336727380752563,
0.0469651035964489,
0.04675642400979996,
0.04658086970448494,
0.046557486057... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,565 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [M+H]+ | null | null | 309.02075 | 60 | null | null | 206 | 475 | 0.037905 | C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl | 0.075806 | [
"C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl",
"C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2",
"C1=CC(=NN=C1)CNS(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C1=CC(=CC=C1C=NNC(=O)C2=CNC(=S)NC2=O)Cl",
"C1=CC(=C(C=C1C(=O)NC2=NN=NS2)Cl)C#CCCO",
"CC1=NC(=NC=C1)NS(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C1=CC(=NN=C1)CNS(=O)(=O)C2=C... | [
0.0758056491613388,
0.07482634484767914,
0.06324435770511627,
0.0626787319779396,
0.05988168716430664,
0.05923188105225563,
0.05879934877157211,
0.05854320153594017,
0.05849014222621918,
0.05838635563850403,
0.05779556185007095,
0.057393480092287064,
0.057134248316287994,
0.057013642042875... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,566 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [M+H]+ | null | null | 309.02075 | 30 | null | null | 40 | 475 | 0.048764 | C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2 | 0.07338 | [
"C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2",
"C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl",
"C1=CC(=CC=C1C=NNC(=O)C2=CNC(=S)NC2=O)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C1=CC(=NN=C1)CNS(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C2=NNC(=O)C=C2)C(=S)N",
"CCN1C(=CSC1=C(C#N)C2=NC(=NC=... | [
0.07338008284568787,
0.07329323142766953,
0.0627090260386467,
0.061942026019096375,
0.06162483990192413,
0.06139368936419487,
0.05903322249650955,
0.05808110535144806,
0.05806814879179001,
0.05800063908100128,
0.05645804479718208,
0.05622585117816925,
0.05597925931215286,
0.055827386677265... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,567 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [M+H]+ | null | null | 309.02075 | 20 | null | null | 5 | 475 | 0.056307 | C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl | 0.068989 | [
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl",
"CC1=NC(=CC(=O)N1CC2=NC3=C(C(=O)N2)SC=C3)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C2=NNC(=O)C=C2)C(=S)... | [
0.0689888745546341,
0.06456999480724335,
0.06412801146507263,
0.06043583154678345,
0.05630738288164139,
0.05280083045363426,
0.05049876868724823,
0.050448738038539886,
0.0489705353975296,
0.04773848131299019,
0.047531161457300186,
0.04740145429968834,
0.047189969569444656,
0.04702656343579... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,568 | test | Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O | [M+H]+ | null | null | 309.02075 | 20 | null | null | 23 | 475 | 0.048587 | C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O | 0.073884 | [
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"CS(=O)(=O)C1=C(N2C(=NC=N2)N=C1)C3=CC=C(C=C3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"CN1C=C(C(=N1)C=C(C#N)S(=O)(=O)C2=CC=CC=N2)Cl",
"COC(=O)CC1=NN2C(=CC=NC2=N1)C... | [
0.0738840103149414,
0.07186369597911835,
0.07082130014896393,
0.0702025294303894,
0.06752005964517593,
0.06410687416791916,
0.06278997659683228,
0.06263409554958344,
0.06054268404841423,
0.06036144122481346,
0.06035991758108139,
0.05932421237230301,
0.059061963111162186,
0.0579040274024009... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,569 | test | Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O | [M+H]+ | null | null | 309.02075 | 20 | null | null | 25 | 475 | 0.052885 | C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O | 0.078115 | [
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"CS(=O)(=O)C1=C(N2C(=NC=N2)N=C1)C3=CC=C(C=C3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"CN1C=C(C(=N1)C=C(C#N)S(=O)(=O)C2=CC=CC=N2)Cl",
"COC(=O)CC1=NN2C(=CC=NC2=N1)C... | [
0.07811538875102997,
0.07672137022018433,
0.07440324127674103,
0.07432962208986282,
0.07073991000652313,
0.06874264776706696,
0.06754684448242188,
0.0668669193983078,
0.06612133234739304,
0.06585591286420822,
0.06393644213676453,
0.06384684890508652,
0.06364016234874725,
0.0619572326540946... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,570 | test | Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O | [M+H]+ | null | null | 309.02075 | 60 | null | null | 41 | 475 | 0.034864 | C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl | 0.065589 | [
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"CS(=O)(=O)C1=C(N2C(=NC=N2)N=C1)C3=CC=C(C=C3)Cl",
"CN1C=C(C(=N1)C=C(C#N)S(=O)(=O)C2=CC=CC=N2)Cl",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C... | [
0.0655885636806488,
0.06392228603363037,
0.06257140636444092,
0.05909516662359238,
0.058886151760816574,
0.05798584222793579,
0.05709850415587425,
0.05102536082267761,
0.05082550644874573,
0.050571754574775696,
0.049704574048519135,
0.049441490322351456,
0.04844263195991516,
0.047780845314... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,571 | test | Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O | [M+H]+ | null | null | 309.02075 | 30 | null | null | 7 | 475 | 0.080271 | CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl | 0.090119 | [
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"CS(=O)(=O)C1=NC(=C(C(=N1)N)C#N)C2=CC=CC=C2Cl",
"Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O",... | [
0.09011928737163544,
0.08917500823736191,
0.08424558490514755,
0.08351518958806992,
0.0834190770983696,
0.08143773674964905,
0.08027095347642899,
0.08012444525957108,
0.07897057384252548,
0.07865911722183228,
0.07733280211687088,
0.07730769366025925,
0.07454491406679153,
0.0730307251214981... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,572 | test | Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O | [M+H]+ | null | null | 309.02075 | 20 | null | null | 11 | 475 | 0.067352 | CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl | 0.081585 | [
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"COC(=O)CC1=NN2C(=CC=NC2=N1)C3=CC=C(S3)Cl",
"CS(=O)(=O)C1=NC(=C(C(=N1)N)C#N)C2=CC... | [
0.08158503472805023,
0.07760360836982727,
0.07531186938285828,
0.07257533073425293,
0.07110293209552765,
0.07061110436916351,
0.0701451525092125,
0.06982521712779999,
0.06840625405311584,
0.06835384666919708,
0.06735214591026306,
0.06667178869247437,
0.06602759659290314,
0.0633966475725174... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,573 | test | Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 | [M+H]+ | null | null | 303.04096 | 20 | null | null | 1 | 664 | 0.094037 | Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 | 0.094037 | [
"Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CC(C(=S)N)C(F)(F)F",
"C1CS(=O)C2=C(N1)C3=C(C=C2)NC(=O)C=C3C(F)(F)F",
"CN1C(=C(NC1=S)C(=O)O)C2=CC=CC=C2C(F)(F)F",
"C1CC(=O)N(C1=O)C2=C(C=C(C=C2)C(F)(F)F)C(=S)N",
"COC(=O)C1=C(NC(=S)N1)C2=CC=CC=C2C(F)(F)F",
"COC1=CC=C(C=C1)N2C(=O)C(=CN=C2C... | [
0.0940372422337532,
0.09320450574159622,
0.08994819968938828,
0.08794499933719635,
0.0849296823143959,
0.08476890623569489,
0.08419233560562134,
0.08414366841316223,
0.08115338534116745,
0.08079345524311066,
0.08007144927978516,
0.0797891616821289,
0.07967663556337357,
0.07853468507528305,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,574 | test | Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 | [M+H]+ | null | null | 303.04096 | 20 | null | null | 2 | 664 | 0.087388 | CN1C(=C(NC1=S)C(=O)O)C2=CC=CC=C2C(F)(F)F | 0.089628 | [
"CN1C(=C(NC1=S)C(=O)O)C2=CC=CC=C2C(F)(F)F",
"Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1",
"CN1C(=C(NC1=S)C(=O)O)C2=CC=C(C=C2)C(F)(F)F",
"C1C(OC(=O)N1)CSC2=CC(=C(C=C2)C#N)C(F)(F)F",
"C1CSCN1C(=O)C2=CC(=C(C(=C2)C(F)(F)F)O)C#N",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CC(C(=S)N)C(F)(F)F",
"CC1=C(C(=NO1)C=O)SNC2=CC=C(C=C2)C(F... | [
0.08962821215391159,
0.08738774806261063,
0.0870400071144104,
0.08638886362314224,
0.08391524851322174,
0.08201994001865387,
0.08172909915447235,
0.07844310998916626,
0.07787074893712997,
0.07764790952205658,
0.07737068831920624,
0.0771612673997879,
0.07694739103317261,
0.07640773057937622... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,575 | test | Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 | [M+H]+ | null | null | 303.04096 | 45 | null | null | 334 | 664 | 0.020292 | CN1C=C(C(=C1C(=O)NC2=CC(=C(C=C2)F)F)F)SO | 0.063773 | [
"CN1C=C(C(=C1C(=O)NC2=CC(=C(C=C2)F)F)F)SO",
"CC1=CSC(=O)N1CC(=O)NC2=C(C(=C(C=C2)F)F)F",
"C1=CSC(=C1)C(=O)NC2=CC(=NC=C2)OCC(F)(F)F",
"C1C(OC(=O)N1)CSC2=CC(=C(C=C2)C#N)C(F)(F)F",
"CN1C(=CC(=NS1=O)C2=CC(=CC=C2)C(F)(F)F)C=O",
"C1C(C=CS1(=O)=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"C1=CC(=C(C=C1NS(=O)(=O)C2=CC(=C(C=... | [
0.06377283483743668,
0.05803863704204559,
0.05791325122117996,
0.05148714780807495,
0.05104546248912811,
0.05093245953321457,
0.04956799000501633,
0.04950782656669617,
0.04945843666791916,
0.04934975132346153,
0.04892827570438385,
0.04811444878578186,
0.046875737607479095,
0.04646699503064... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,576 | test | Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 | [M+H]+ | null | null | 303.04096 | 60 | null | null | 341 | 664 | 0.030571 | C1=CSC(=C1)C(=O)NC2=CC(=NC=C2)OCC(F)(F)F | 0.072723 | [
"C1=CSC(=C1)C(=O)NC2=CC(=NC=C2)OCC(F)(F)F",
"CN1C=C(C(=C1C(=O)NC2=CC(=C(C=C2)F)F)F)SO",
"CN1C(=CC(=NS1=O)C2=CC(=CC=C2)C(F)(F)F)C=O",
"C1C(OC(=O)N1)CSC2=CC(=C(C=C2)C#N)C(F)(F)F",
"CC1=CSC(=O)N1CC(=O)NC2=C(C(=C(C=C2)F)F)F",
"C1C(C=CS1(=O)=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"C1C(C=CS1(=O)=O)NC2=CC(=C(C=C2)C(F... | [
0.07272261381149292,
0.06929125636816025,
0.06769402325153351,
0.06656797975301743,
0.06438254565000534,
0.06385866552591324,
0.06201077252626419,
0.06125738471746445,
0.05952594056725502,
0.058607906103134155,
0.057987574487924576,
0.05743652582168579,
0.05715654790401459,
0.0567939803004... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,577 | test | Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 | [M+H]+ | null | null | 303.04096 | 20 | null | null | 1 | 664 | 0.114272 | Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 | 0.114272 | [
"Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1",
"COC(=O)C1=C(NC(=S)N1)C2=CC=CC=C2C(F)(F)F",
"COC1=CC=C(C=C1)N2C(=O)C(=CN=C2C(F)(F)F)S",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CC(C(=S)N)C(F)(F)F",
"COC1=CC=C(C=C1)N2C(=O)C=C(NC2=S)C(F)(F)F",
"C1CC(=O)N(C1=O)C2=C(C=C(C=C2)C(F)(F)F)C(=S)N",
"CN1C(=O)C(C(=N1)C2=CC=C(C=C2)SC(F)(... | [
0.1142721101641655,
0.09442122280597687,
0.0925934910774231,
0.09066369384527206,
0.08732666075229645,
0.08639141917228699,
0.0861472338438034,
0.08554637432098389,
0.08166954666376114,
0.07567396759986877,
0.07398197054862976,
0.0739709734916687,
0.07305372506380081,
0.07285398244857788,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,578 | test | Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 | [M+H]+ | null | null | 303.04096 | 45 | null | null | 376 | 664 | 0.018206 | CN1C=C(C(=C1C(=O)NC2=CC(=C(C=C2)F)F)F)SO | 0.064704 | [
"CN1C=C(C(=C1C(=O)NC2=CC(=C(C=C2)F)F)F)SO",
"C1=CSC(=C1)C(=O)NC2=CC(=NC=C2)OCC(F)(F)F",
"CC1=CSC(=O)N1CC(=O)NC2=C(C(=C(C=C2)F)F)F",
"CN1C(=CC(=NS1=O)C2=CC(=CC=C2)C(F)(F)F)C=O",
"C1C(OC(=O)N1)CSC2=CC(=C(C=C2)C#N)C(F)(F)F",
"C1C(C=CS1(=O)=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"C1=CC(=C(C=C1NS(=O)(=O)C2=CC(=C(C=... | [
0.06470422446727753,
0.0585944801568985,
0.05816083401441574,
0.052149415016174316,
0.051924705505371094,
0.05167745426297188,
0.0505695715546608,
0.05053343623876572,
0.050448186695575714,
0.05027196183800697,
0.04990903288125992,
0.0491771325469017,
0.047979556024074554,
0.04726180061697... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,579 | test | Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 | [M+H]+ | null | null | 303.04096 | 60 | null | null | 380 | 664 | 0.028359 | C1=CSC(=C1)C(=O)NC2=CC(=NC=C2)OCC(F)(F)F | 0.073331 | [
"C1=CSC(=C1)C(=O)NC2=CC(=NC=C2)OCC(F)(F)F",
"CN1C=C(C(=C1C(=O)NC2=CC(=C(C=C2)F)F)F)SO",
"CN1C(=CC(=NS1=O)C2=CC(=CC=C2)C(F)(F)F)C=O",
"C1C(OC(=O)N1)CSC2=CC(=C(C=C2)C#N)C(F)(F)F",
"C1C(C=CS1(=O)=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"CC1=CSC(=O)N1CC(=O)NC2=C(C(=C(C=C2)F)F)F",
"C1C(C=CS1(=O)=O)NC2=CC(=C(C=C2)C(F... | [
0.07333136349916458,
0.07008980959653854,
0.06868232786655426,
0.06687137484550476,
0.06448488682508469,
0.06434077024459839,
0.06269890815019608,
0.06095702573657036,
0.060274504125118256,
0.05938982591032982,
0.058559976518154144,
0.05803284794092178,
0.05789019912481308,
0.0576645769178... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,580 | test | Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 | [M+H]+ | null | null | 303.04096 | 20 | null | null | 1 | 664 | 0.114272 | Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 | 0.114272 | [
"Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1",
"COC(=O)C1=C(NC(=S)N1)C2=CC=CC=C2C(F)(F)F",
"COC1=CC=C(C=C1)N2C(=O)C(=CN=C2C(F)(F)F)S",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CC(C(=S)N)C(F)(F)F",
"COC1=CC=C(C=C1)N2C(=O)C=C(NC2=S)C(F)(F)F",
"C1CC(=O)N(C1=O)C2=C(C=C(C=C2)C(F)(F)F)C(=S)N",
"CN1C(=O)C(C(=N1)C2=CC=C(C=C2)SC(F)(... | [
0.1142720878124237,
0.09442119300365448,
0.09259354323148727,
0.09066369384527206,
0.08732666820287704,
0.08639143407344818,
0.08614719659090042,
0.08554637432098389,
0.08166955411434174,
0.07567400485277176,
0.07398196309804916,
0.07397094368934631,
0.07305379211902618,
0.0728539973497390... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,581 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M-H]- | null | null | 230.04588 | 20 | null | null | 2 | 1,175 | 0.092769 | CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C | 0.093085 | [
"CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C",
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"COC(=O)C(=O)C1=C(C2=CC=CC=C2N1)C=O",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CC(=O)C(=O)O",
"CNC1=C(C2=CC=CC=C2C(=O)C1=O)OC=O",
"CC(=O)N1C2=C(C=C(C=C2)C(=O)O)C(=C)C1=O",
"COC1=C(C(=O)C2=CC=CC=C2C1=O)... | [
0.09308481216430664,
0.09276888519525528,
0.09127289801836014,
0.09116583317518234,
0.08993686735630035,
0.08761613816022873,
0.08694735169410706,
0.08693087100982666,
0.08644796907901764,
0.0861852616071701,
0.08585700392723083,
0.08573184162378311,
0.08538002520799637,
0.0851159766316413... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,582 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M-H]- | null | null | 230.04588 | 20 | null | null | 2 | 1,175 | 0.093051 | C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O | 0.093942 | [
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CC(=O)C(=O)O",
"CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C",
"C1=CC2=C(C=CN2)C=C1C(=O)CC(=O)C(=O)O",
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"C1=CC2=CN(C=C2C=C1)CC(=O)C(=O)C(=O)O",
"C1CNC(=O)C2=C(C1=O)C3=C(... | [
0.09394194930791855,
0.09305056929588318,
0.09296557307243347,
0.0924781858921051,
0.09073703736066818,
0.09056924283504486,
0.0897858515381813,
0.08916404843330383,
0.08904203772544861,
0.08847156167030334,
0.08811687678098679,
0.08718261867761612,
0.08673262596130371,
0.08622977137565613... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,583 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M-H]- | null | null | 230.04588 | 60 | null | null | 19 | 1,175 | 0.067542 | COC(=O)C(=O)C1=C(C2=CC=CC=C2N1)C=O | 0.077015 | [
"COC(=O)C(=O)C1=C(C2=CC=CC=C2N1)C=O",
"CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C",
"COC1=C(C(=O)C2=CC=CC=C2C1=O)C(=O)N",
"C[N+]1(C(=O)C=C(C(=O)C1=O)C2=CC=CC=C2)[O-]",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"CC(=O)NC1=C2C(=O)C=CC(=O)C2=C(C=C1)O",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CC(=O)C(=O)O",
"CNC1=C(C2=CC=CC... | [
0.07701482623815536,
0.07471175491809845,
0.07423204183578491,
0.07421457767486572,
0.07351178675889969,
0.07263277471065521,
0.07239900529384613,
0.07212355732917786,
0.07206757366657257,
0.07179519534111023,
0.07102248817682266,
0.07040762156248093,
0.06988793611526489,
0.069533109664916... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,584 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M-H]- | null | null | 230.04588 | 30 | null | null | 2 | 1,175 | 0.11542 | C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O | 0.119333 | [
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"C1COC(=O)C12C(=O)C3=CC=CC=C3N2C=O",
"C1CC1(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1COC(=O)C1N2C(=O)C3=CC=CC=C3C2=O",
"C1CC(=O)N(C1=O)C2C3=CC=CC=C3C(=O)O2",
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1=CC2=CN(C=C2C=C1)CC(=O)C(=O)C(=O)O... | [
0.11933340132236481,
0.11541983485221863,
0.11401121318340302,
0.11058519780635834,
0.10894536972045898,
0.10827887803316116,
0.10737920552492142,
0.10622341930866241,
0.10528571903705597,
0.10518017411231995,
0.1049392968416214,
0.10437792539596558,
0.10313506424427032,
0.1028816848993301... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,585 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M-H]- | null | null | 230.04588 | 20 | null | null | 1 | 1,175 | 0.112225 | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | 0.112225 | [
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"C1COC(=O)C12C(=O)C3=CC=CC=C3N2C=O",
"C1CC(=O)N(C1=O)C2C3=CC=CC=C3C(=O)O2",
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1=CC2=CN(C=C2C=C1)CC(=O)C(=O)C(=O)O",
"C1CC1(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1COC(=O)C1N2C(=O)C3=CC=CC=C3C2=O... | [
0.11222485452890396,
0.10574530810117722,
0.10196584463119507,
0.09726250916719437,
0.0965048149228096,
0.09614864736795425,
0.09483234584331512,
0.09314316511154175,
0.09230133146047592,
0.09109232574701309,
0.09044287353754044,
0.08885988593101501,
0.0881863534450531,
0.08795912563800812... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,586 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M-H]- | null | null | 230.04588 | 60 | null | null | 26 | 1,175 | 0.066653 | COC(=O)C(=O)C1=C(C2=CC=CC=C2N1)C=O | 0.077254 | [
"COC(=O)C(=O)C1=C(C2=CC=CC=C2N1)C=O",
"CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C",
"COC1=C(C(=O)C2=CC=CC=C2C1=O)C(=O)N",
"C[N+]1(C(=O)C=C(C(=O)C1=O)C2=CC=CC=C2)[O-]",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"CC(=O)NC1=C2C(=O)C=CC(=O)C2=C(C=C1)O",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CC(=O)C(=O)O",
"CNC1=C(C2=CC=CC... | [
0.07725385576486588,
0.07492044568061829,
0.07434769719839096,
0.07415325194597244,
0.07322017848491669,
0.07259120047092438,
0.07250902056694031,
0.07242254912853241,
0.07231014221906662,
0.07198473811149597,
0.07124010473489761,
0.07068254798650742,
0.07004377990961075,
0.069562323391437... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,587 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M-H]- | null | null | 230.04588 | 30 | null | null | 2 | 1,175 | 0.115435 | C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O | 0.119336 | [
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"C1COC(=O)C12C(=O)C3=CC=CC=C3N2C=O",
"C1CC1(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1COC(=O)C1N2C(=O)C3=CC=CC=C3C2=O",
"C1CC(=O)N(C1=O)C2C3=CC=CC=C3C(=O)O2",
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1=CC2=CN(C=C2C=C1)CC(=O)C(=O)C(=O)O... | [
0.11933591961860657,
0.115434929728508,
0.11401636898517609,
0.11058579385280609,
0.10894635319709778,
0.10828181356191635,
0.10737922787666321,
0.10623244196176529,
0.10528364777565002,
0.10517813265323639,
0.10494010895490646,
0.10438000410795212,
0.10313650220632553,
0.10288310050964355... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,588 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M-H]- | null | null | 230.04588 | 20 | null | null | 1 | 1,175 | 0.112885 | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | 0.112885 | [
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"C1COC(=O)C12C(=O)C3=CC=CC=C3N2C=O",
"C1CC(=O)N(C1=O)C2C3=CC=CC=C3C(=O)O2",
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1=CC2=CN(C=C2C=C1)CC(=O)C(=O)C(=O)O",
"C1CC1(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1COC(=O)C1N2C(=O)C3=CC=CC=C3C2=O... | [
0.11288545280694962,
0.10574214905500412,
0.10198492556810379,
0.09750571846961975,
0.09677428007125854,
0.09641814231872559,
0.09481237083673477,
0.09304831176996231,
0.09236282855272293,
0.09113521128892899,
0.09047967195510864,
0.08895599842071533,
0.08818124234676361,
0.087985172867774... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,589 | test | O=C(Nc1ccccc1C(=O)O)c1ccco1 | [M-H]- | null | null | 230.04588 | 20 | null | null | 265 | 1,175 | 0.053605 | CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C | 0.088931 | [
"CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C",
"COC(=O)C(=O)C1=C(C2=CC=CC=C2N1)C=O",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CC(=O)C(=O)O",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"CC(=O)N1C2=C(C=C(C=C2)C(=O)O)C(=C)C1=O",
"CNC1=C(C2=CC=CC=C2C(=O)C1=O)OC=O",
"CC(=O)NC1=CC=CC2=C1C(=O)C(=O)C=C2O",
"COC(=O)C1=C(C2=CC=CC=C2... | [
0.08893124014139175,
0.08609990030527115,
0.08427755534648895,
0.08400455117225647,
0.0832759439945221,
0.08304592967033386,
0.08202564716339111,
0.08171641826629639,
0.08146245032548904,
0.08121321350336075,
0.08080382645130157,
0.08069241046905518,
0.07982894778251648,
0.0797491222620010... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,590 | test | O=C(Nc1ccccc1C(=O)O)c1ccco1 | [M-H]- | null | null | 230.04588 | 20 | null | null | 244 | 1,175 | 0.054386 | CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C | 0.088177 | [
"CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C",
"COC(=O)C(=O)C1=C(C2=CC=CC=C2N1)C=O",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CC(=O)C(=O)O",
"CC(=O)N1C2=C(C=C(C=C2)C(=O)O)C(=C)C1=O",
"CNC1=C(C2=CC=CC=C2C(=O)C1=O)OC=O",
"CC(=O)NC1=CC=CC2=C1C(=O)C(=O)C=C2O",
"COC(=O)C1=C(C2=CC=CC=C2... | [
0.08817746490240097,
0.08539582788944244,
0.08373400568962097,
0.08354303240776062,
0.08272945880889893,
0.08229085803031921,
0.08136528730392456,
0.08099579066038132,
0.08085732907056808,
0.08033791184425354,
0.08030697703361511,
0.08015471696853638,
0.07932901382446289,
0.079115167260169... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,591 | test | O=C(Nc1ccccc1C(=O)O)c1ccco1 | [M-H]- | null | null | 230.04588 | 60 | null | null | 362 | 1,175 | 0.035607 | COC(=O)C(=O)C1=C(C2=CC=CC=C2N1)C=O | 0.076441 | [
"COC(=O)C(=O)C1=C(C2=CC=CC=C2N1)C=O",
"CCOC(=O)C1=C2C=CC(=CC2=C(O1)O)C#N",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C",
"C[N+]1(C(=O)C=C(C(=O)C1=O)C2=CC=CC=C2)[O-]",
"CNC1=C(C2=CC=CC=C2C(=O)C1=O)OC=O",
"CC(=O)NC1=C2C(=O)C=CC(=O)C2=C(C=C1)O",
"COC(=O)C1=C(C2=CC=CC=C... | [
0.07644079625606537,
0.0754203349351883,
0.07233672589063644,
0.07203171402215958,
0.07185827195644379,
0.07181793451309204,
0.07158344238996506,
0.07108777016401291,
0.07076786458492279,
0.07008741796016693,
0.06965095549821854,
0.06752634048461914,
0.06746372580528259,
0.0657644718885421... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,592 | test | O=C(Nc1ccccc1C(=O)O)c1ccco1 | [M-H]- | null | null | 230.04588 | 30 | null | null | 83 | 1,175 | 0.083148 | C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O | 0.106078 | [
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"CCOC(=O)C1=C2C=CC(=CC2=C(O1)O)C#N",
"COC(=O)C(=O)C1=C(C2=CC=CC=C2N1)C=O",
"CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C",
"CC(=O)N1C2=C(C=C(C=C2)C(=O)O)C(=C)C1=O",
"C1C2=C(C=CC(=C2)C(=O)C=CC(=O)O)NC1=O",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CC(=O)C(=O)O",
"CNC1=C(C2=CC=CC=C2C(... | [
0.10607777535915375,
0.10150381922721863,
0.10059022158384323,
0.10039442777633667,
0.09953264892101288,
0.0986528992652893,
0.09747443348169327,
0.09701710939407349,
0.09665854275226593,
0.09644260257482529,
0.09606065601110458,
0.09511913359165192,
0.09457582235336304,
0.0945364236831665... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,593 | test | O=C(Nc1ccccc1C(=O)O)c1ccco1 | [M-H]- | null | null | 230.04588 | 20 | null | null | 18 | 1,175 | 0.088775 | C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O | 0.099345 | [
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1=CC2=CN(C=C2C=C1)CC(=O)C(=O)C(=O)O",
"CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CC(=O)C(=O)O",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"C1=CC2=C(C=CN2)C=C1C(=O)CC(=O)C(=O)O",
"C1COC(=O)C12C(=O)... | [
0.09934525191783905,
0.09882427752017975,
0.09849385917186737,
0.09567710757255554,
0.09521128237247467,
0.09460996091365814,
0.09371429681777954,
0.09316931664943695,
0.09249366074800491,
0.09183265268802643,
0.09163954854011536,
0.09163077175617218,
0.09131397306919098,
0.090756535530090... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,594 | test | O=C(Nc1ccccc1C(=O)O)c1ccco1 | [M-H]- | null | null | 230.04588 | 60 | null | null | 393 | 1,175 | 0.034163 | COC(=O)C(=O)C1=C(C2=CC=CC=C2N1)C=O | 0.076793 | [
"COC(=O)C(=O)C1=C(C2=CC=CC=C2N1)C=O",
"CCOC(=O)C1=C2C=CC(=CC2=C(O1)O)C#N",
"CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C",
"CNC1=C(C2=CC=CC=C2C(=O)C1=O)OC=O",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"C[N+]1(C(=O)C=C(C(=O)C1=O)C2=CC=CC=C2)[O-]",
"CC(=O)NC1=C2C(=O)C=CC(=O)C2=C(C=C1)O",
"COC(=O)C1=C(C2=CC=CC=C... | [
0.07679317891597748,
0.07549898326396942,
0.07232996076345444,
0.07222563028335571,
0.0720260962843895,
0.07179686427116394,
0.07155602425336838,
0.07147566974163055,
0.07097242772579193,
0.07026360929012299,
0.06990168243646622,
0.06781507283449173,
0.06752832233905792,
0.0659331083297729... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,595 | test | O=C(Nc1ccccc1C(=O)O)c1ccco1 | [M-H]- | null | null | 230.04588 | 30 | null | null | 96 | 1,175 | 0.082226 | C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O | 0.106165 | [
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"CCOC(=O)C1=C2C=CC(=CC2=C(O1)O)C#N",
"COC(=O)C(=O)C1=C(C2=CC=CC=C2N1)C=O",
"CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C",
"CC(=O)N1C2=C(C=C(C=C2)C(=O)O)C(=C)C1=O",
"C1C2=C(C=CC(=C2)C(=O)C=CC(=O)O)NC1=O",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CC(=O)C(=O)O",
"CNC1=C(C2=CC=CC=C2C(... | [
0.1061653420329094,
0.10201099514961243,
0.10121331363916397,
0.10088618099689484,
0.10004353523254395,
0.09898114204406738,
0.09782420098781586,
0.09770653396844864,
0.09712210297584534,
0.09700392186641693,
0.09630800038576126,
0.09553095698356628,
0.09496919065713882,
0.0947816148400306... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,596 | test | O=C(Nc1ccccc1C(=O)O)c1ccco1 | [M-H]- | null | null | 230.04588 | 20 | null | null | 18 | 1,175 | 0.088944 | C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O | 0.099214 | [
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1=CC2=CN(C=C2C=C1)CC(=O)C(=O)C(=O)O",
"CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CC(=O)C(=O)O",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"C1=CC2=C(C=CN2)C=C1C(=O)CC(=O)C(=O)O",
"C1COC(=O)C12C(=O)... | [
0.09921427071094513,
0.09869817644357681,
0.09840309619903564,
0.09557189792394638,
0.09504963457584381,
0.0944489911198616,
0.09353181719779968,
0.09304647147655487,
0.09230365604162216,
0.09165403246879578,
0.09157492965459824,
0.0914108157157898,
0.09117833524942398,
0.09056181460618973... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,597 | test | C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O | [M-H]- | null | null | 230.04588 | 20 | null | null | 122 | 1,175 | 0.140475 | C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O | 0.163872 | [
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)CC(=O)C(=O)O",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CC(=O)C(=O)O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)CC(=O)O",
"C1=CC=C(C=C1)C(C(=O)O)N2C(=O)C=CC2=O",
"CC1=C(C=C2C=C3C(=CC2=N1)OCO3)C(=O)O",
"C1=CC=C(C=C1)N2C(=O)C=C(C2=O)CC(=O)O",
"C1=CC(=CC2=C1C=... | [
0.1638718694448471,
0.15895287692546844,
0.15868207812309265,
0.15671801567077637,
0.15412002801895142,
0.1535159945487976,
0.1524544060230255,
0.15218466520309448,
0.15205101668834686,
0.15196815133094788,
0.15165622532367706,
0.15156902372837067,
0.15150831639766693,
0.15126380324363708,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,598 | test | C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O | [M-H]- | null | null | 230.04588 | 20 | null | null | 10 | 1,175 | 0.12813 | C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O | 0.135891 | [
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)CC(=O)C(=O)O",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CC(=O)C(=O)O",
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)CC(=O)O",
"C1=CC=C(C=C1)C(C(=O)O)N2C(=O)C=CC2=O",
"C1C2=C(C=CC(=C2)C(=O)C=CC(=O)O)NC1=O",
"C1=CC2=C(C=CN2... | [
0.13589125871658325,
0.13345184922218323,
0.1333726942539215,
0.13092459738254547,
0.130682110786438,
0.13044795393943787,
0.1291445642709732,
0.12856267392635345,
0.12820032238960266,
0.12813003361225128,
0.12762117385864258,
0.12507697939872742,
0.12431538105010986,
0.12427319586277008,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,599 | test | C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O | [M-H]- | null | null | 230.04588 | 60 | null | null | 10 | 1,175 | 0.131133 | C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O | 0.151723 | [
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)CC(=O)C(=O)O",
"C1=CC=C(C=C1)C(C(=O)O)N2C(=O)C=CC2=O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)CC(=O)O",
"C1C2=C(C=CC(=C2)C(=O)C=CC(=O)O)NC1=O",
"CC(=O)NC1=C2C(=O)C=CC(=O)C2=C(C=C1)O",
"C1=CC=C(C=C1)N2C(=O)C=C(C2=O)CC(=O)O",
"CC1=CC(=CC(=N1)C)... | [
0.15172281861305237,
0.13828259706497192,
0.13678698241710663,
0.136468768119812,
0.13571292161941528,
0.13462615013122559,
0.1337565779685974,
0.1314665973186493,
0.13120955228805542,
0.13113340735435486,
0.13102371990680695,
0.1308712214231491,
0.13054101169109344,
0.13027185201644897,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,600 | test | C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O | [M-H]- | null | null | 230.04588 | 15 | null | null | 2 | 1,175 | 0.112701 | C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O | 0.120066 | [
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O",
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"C1CC(=O)N(C1=O)C2C3=CC=CC=C3C(=O)O2",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CC(=O)C(=O)O",
"C1=CC(=CC2=C1C=CN2)C(=O)CC(=O)C(=O)O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)CC(=O)C(=O)O",
"CC(=O)C1=C(C=C2C(=C1)... | [
0.12006599456071854,
0.11270095407962799,
0.11183623224496841,
0.11017321795225143,
0.10948386788368225,
0.10818557441234589,
0.10780611634254456,
0.10627929121255875,
0.10614375025033951,
0.10593003779649734,
0.10590420663356781,
0.1055779755115509,
0.10525897145271301,
0.1047160178422927... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,601 | test | C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O | [M-H]- | null | null | 230.04588 | 20 | null | null | 4 | 1,175 | 0.112734 | C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O | 0.12134 | [
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"C1CC(=O)N(C1=O)C2C3=CC=CC=C3C(=O)O2",
"C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)CC(=O)C(=O)O",
"C1=CC(=CC2=C1C=CN2)C(=O)CC(=O)C(=O)O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)CC(=O)O",
"C1=CC=C2C(=C1)C=C(N2)... | [
0.12133962661027908,
0.11639846861362457,
0.11444573104381561,
0.11273419857025146,
0.11095372587442398,
0.11072945594787598,
0.10995335131883621,
0.10929108411073685,
0.1091848611831665,
0.10756020247936249,
0.10658712685108185,
0.10639120638370514,
0.10637156665325165,
0.1061690077185630... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,602 | test | C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O | [M-H]- | null | null | 230.04588 | 60 | null | null | 10 | 1,175 | 0.131138 | C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O | 0.151725 | [
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)CC(=O)C(=O)O",
"C1=CC=C(C=C1)C(C(=O)O)N2C(=O)C=CC2=O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)CC(=O)O",
"C1C2=C(C=CC(=C2)C(=O)C=CC(=O)O)NC1=O",
"CC(=O)NC1=C2C(=O)C=CC(=O)C2=C(C=C1)O",
"C1=CC=C(C=C1)N2C(=O)C=C(C2=O)CC(=O)O",
"CC1=CC(=CC(=N1)C)... | [
0.15172453224658966,
0.13828523457050323,
0.13678885996341705,
0.13647155463695526,
0.13571545481681824,
0.13462668657302856,
0.13375841081142426,
0.13146784901618958,
0.13121095299720764,
0.13113750517368317,
0.13102644681930542,
0.13087373971939087,
0.13054326176643372,
0.130273252725601... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,603 | test | C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O | [M-H]- | null | null | 230.04588 | 15 | null | null | 2 | 1,175 | 0.111744 | C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O | 0.117993 | [
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O",
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"C1CC(=O)N(C1=O)C2C3=CC=CC=C3C(=O)O2",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CC(=O)C(=O)O",
"C1=CC(=CC2=C1C=CN2)C(=O)CC(=O)C(=O)O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)CC(=O)C(=O)O",
"C1=CC=C(C=C1)CN2C(=O)... | [
0.11799293756484985,
0.11174362152814865,
0.1104750707745552,
0.10867494344711304,
0.10781392455101013,
0.1067880243062973,
0.10639829933643341,
0.10529113560914993,
0.10483016073703766,
0.10457222908735275,
0.10455864667892456,
0.10406948626041412,
0.1032530665397644,
0.10243354737758636,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,604 | test | C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O | [M-H]- | null | null | 230.04588 | 20 | null | null | 4 | 1,175 | 0.1129 | C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O | 0.121257 | [
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"C1CC(=O)N(C1=O)C2C3=CC=CC=C3C(=O)O2",
"C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)CC(=O)C(=O)O",
"C1=CC(=CC2=C1C=CN2)C(=O)CC(=O)C(=O)O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)CC(=O)O",
"C1=CC=C2C(=C1)C=C(N2)... | [
0.12125692516565323,
0.11642229557037354,
0.11443614959716797,
0.11289971321821213,
0.11087927222251892,
0.1106930747628212,
0.1098853200674057,
0.1092422679066658,
0.10919211804866791,
0.10750240087509155,
0.10653141140937805,
0.10635479539632797,
0.10633601248264313,
0.10628065466880798,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,605 | test | O=C(O)c1noc(-c2cc3c(cc2)OCC3)c1 | [M+H]+ | null | null | 232.06043 | 20 | null | null | 969 | 1,175 | 0.05007 | C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O | 0.12173 | [
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"C1COC(=O)C12C(=O)C3=CC=CC=C3N2C=O",
"C1COC(=O)C1N2C(=O)C3=CC=CC=C3C2=O",
"C1CC1(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1CC(=O)N(C1=O)C2C3=CC=CC=C3C(=O)O2",
"C1C2=C(CO1)C(=O)NC3=C2C=CC(=C3)C(=O)O",
"C1C(COC1=O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C2C1C(=O)N(C2=O)C3=CC=CC(=C3)C... | [
0.12173032015562057,
0.11669421195983887,
0.11376698315143585,
0.1128181591629982,
0.11135511845350266,
0.1104339063167572,
0.1101474016904831,
0.10938527435064316,
0.10935793817043304,
0.10885360836982727,
0.10812965035438538,
0.10758160054683685,
0.10754309594631195,
0.10501181334257126,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,606 | test | O=C(O)c1noc(-c2cc3c(cc2)OCC3)c1 | [M+H]+ | null | null | 232.06043 | 20 | null | null | 1,033 | 1,175 | 0.066753 | C1C2=C(CO1)C(=O)NC3=C2C=CC(=C3)C(=O)O | 0.134755 | [
"C1C2=C(CO1)C(=O)NC3=C2C=CC(=C3)C(=O)O",
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"C1COC(=O)C12C(=O)C3=CC=CC=C3N2C=O",
"C1COC2=C1C=CC(=C2)C3=CC(=NO3)C(=O)O",
"C1C2C1C(=O)N(C2=O)C3=CC=CC(=C3)C(=O)O",
"C1OC2=C(O1)C=C(C(=C2)C(=O)O)N3C=CC=C3",
"C1C2=C3C(=CC=C2)OC(=O)CN3C=C1C(=O)O",
"C1COC2=CC=CC3=C2N1C(=O)C... | [
0.13475528359413147,
0.13276441395282745,
0.1319391280412674,
0.129758819937706,
0.12930378317832947,
0.12900272011756897,
0.12847790122032166,
0.1283009797334671,
0.12754103541374207,
0.12739181518554688,
0.12735147774219513,
0.12697018682956696,
0.12669503688812256,
0.12658098340034485,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,607 | test | O=C(O)c1noc(-c2cc3c(cc2)OCC3)c1 | [M+H]+ | null | null | 232.06043 | 60 | null | null | 1,175 | 1,175 | 0.013373 | C1=CC=C(C=C1)C(=O)ON2C=CC=C2C(=O)O | 0.116521 | [
"C1=CC=C(C=C1)C(=O)ON2C=CC=C2C(=O)O",
"C1C(=NOC12CC(=O)OC2=O)C3=CC=CC=C3",
"C1COC2=C1C=CC(=C2)C3=CC(=NO3)C(=O)O",
"CC1=CC=CC=C1C(=O)OC(=O)C2=NOC=C2",
"C1=CC=C(C(=C1)C(=O)O)C(=O)ON2C=CC=C2",
"C1OC2=C(O1)C=C(C=C2)NC(=O)C3=COC=C3",
"C1C2=C(CO1)C(=CC=C2)C3=CC(=NO3)C(=O)O",
"C1OC2=C(O1)C=C(C=C2)NC(=O)C3=CC... | [
0.11652146279811859,
0.1153145357966423,
0.11527317017316818,
0.11403340846300125,
0.11302506923675537,
0.11302267760038376,
0.1126895397901535,
0.11227937787771225,
0.11221419274806976,
0.11016853898763657,
0.10990919172763824,
0.10982506722211838,
0.10927926003932953,
0.10867968201637268... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,608 | test | O=C(O)c1noc(-c2cc3c(cc2)OCC3)c1 | [M+H]+ | null | null | 232.06043 | 20 | null | null | 16 | 1,175 | 0.107419 | C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O | 0.120207 | [
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1=CC2=CN(C=C2C=C1)CC(=O)C(=O)C(=O)O",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"C1=CC=C2C(=C1)C=C(N2)C(=O)CC(=O)C(=O)O",
"C1=CC(=CC2=C1C=CN2)C(=O)CC(=O)C(=O)O",
"CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C",
"C1CC(=O)N(C1=O)C2C3=CC=CC=C3C(=O)O2",
"C1C(C1N2C(=O)C3=C... | [
0.12020678073167801,
0.1157681867480278,
0.1153843104839325,
0.11324998736381531,
0.11295107007026672,
0.11278989166021347,
0.11248517036437988,
0.11221277713775635,
0.10972200334072113,
0.10935956239700317,
0.10906712710857391,
0.10808338224887848,
0.10797001421451569,
0.10777442157268524... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,609 | test | O=C(O)c1noc(-c2cc3c(cc2)OCC3)c1 | [M+H]+ | null | null | 232.06043 | 45 | null | null | 1,131 | 1,175 | 0.016535 | C1=CC=C(C=C1)C(=O)ON2C=CC=C2C(=O)O | 0.111343 | [
"C1=CC=C(C=C1)C(=O)ON2C=CC=C2C(=O)O",
"C1C2=C(CO1)C(=O)NC3=C2C=CC(=C3)C(=O)O",
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"C1COC(=O)C12C(=O)C3=CC=CC=C3N2C=O",
"C1C2C(C(=O)NC1=O)C(=O)OC3=CC=CC=C23",
"C1OC2=C(O1)C=C(C=C2)NC(=O)C3=CC=CO3",
"C1OC2=C(O1)C=C(C=C2)NC(=O)C3=COC=C3",
"C1CC1(C(=O)O)N2C(=O)C3=CC=CC=... | [
0.11134336143732071,
0.107659712433815,
0.10410693287849426,
0.10391679406166077,
0.10349064320325851,
0.10285598039627075,
0.10199441760778427,
0.10140140354633331,
0.10107126832008362,
0.10063359141349792,
0.1003599613904953,
0.10024445503950119,
0.09994295984506607,
0.09948369115591049,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,610 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M+H-H2O]+ | null | null | 214.04987 | 20 | null | null | 1 | 1,175 | 0.142136 | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | 0.142136 | [
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"COCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"COC(=O)C1=CC=C(C=C1)C=C(C#N)C(=O)O",
"COC1=C(C=C2C(=C1)C(=COC2=O)C#N)OC",
"C1C2=C(C=CC(=C2)C(=O)C=CC(=O)O)NC1=O",
"COC(=O)C1=C(C(=NO1)C2=CC=CC=C2)C=O",
"COC1=C(C2=C(C=C1)C(=O)C(=CO2)C#N)OC",
... | [
0.1421355903148651,
0.1284252107143402,
0.11823417246341705,
0.11758897453546524,
0.11742518842220306,
0.11629442870616913,
0.11601591855287552,
0.11583854258060455,
0.11582618951797485,
0.11554178595542908,
0.11529092490673065,
0.11502978950738907,
0.11419267952442169,
0.1136678010225296,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,611 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M+H-H2O]+ | null | null | 214.04987 | 60 | null | null | 1 | 1,175 | 0.139188 | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | 0.139188 | [
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"COC(=O)C1=CC=C(C=C1)C=C(C#N)C(=O)O",
"C1=CC(=CC=C1C#N)C(=O)CC(=O)CC(=O)O",
"C1=CC(=C(C=C1C=CC=C(C#N)C(=O)O)O)O",
"COC(=O)C(=COC(=O)C1=CC=CC=C1)C#N",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"CC1=CC(=C(C=C1)C(=O)O)C=C(C#N)C(=O)O",
"C1=CC=C(C=C1)C#CC(=O)NC(=O)CC(=O)O",
... | [
0.13918805122375488,
0.13638420403003693,
0.12805220484733582,
0.12757185101509094,
0.12698687613010406,
0.1259678602218628,
0.12477713823318481,
0.12348300218582153,
0.12042224407196045,
0.12021952867507935,
0.1202017068862915,
0.12003384530544281,
0.11952456831932068,
0.11951173096895218... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,612 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M+H-H2O]+ | null | null | 214.04987 | 30 | null | null | 1 | 1,175 | 0.126703 | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | 0.126703 | [
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"CC1=CC(=O)C(=CO1)OC(=O)C2=CN=CC=C2",
"C1=CC=C(C=C1)C(=O)OCN2C(=O)C=CC2=O",
"C1=CC=C(C=C1)C(=O)ON2C=CC=C2C(=O)O",
"CC1=C(C(=NO1)C(=O)O)C(=O)C2=CC=CC=C2",
"COC(=O)C1=CC(=NO1)C(=O)C2=CC=CC=C2",
"COC(=O)C(=CC1=C2C(=CC=C1)OCO2)C#N",
"C1=CC(=CC=C1C(=O)O)NC(=O)C2=COC=C2",
... | [
0.12670347094535828,
0.1173526719212532,
0.11376695334911346,
0.11363249272108078,
0.1124887615442276,
0.1104285717010498,
0.11005403101444244,
0.10840272903442383,
0.10826943814754486,
0.1081773117184639,
0.10763251036405563,
0.10741949081420898,
0.10719085484743118,
0.10705449432134628,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,613 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M+H-H2O]+ | null | null | 214.04987 | 20 | null | null | 1 | 1,175 | 0.145863 | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | 0.145863 | [
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"C1COC(=O)C1N2C(=O)C3=CC=CC=C3C2=O",
"C1CC1(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)CC(=O)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1)C(=O)O",
"C1=CC2=CN(C=C2C=C1)CC(=O)C(=O)C... | [
0.14586284756660461,
0.11412575095891953,
0.11358354985713959,
0.10813393443822861,
0.10793698579072952,
0.10729498416185379,
0.10684345662593842,
0.10653671622276306,
0.10510504990816116,
0.10506071895360947,
0.10504844784736633,
0.10475237667560577,
0.10459157079458237,
0.104428835213184... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,614 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M+H]+ | null | null | 232.06043 | 20 | null | null | 1 | 1,175 | 0.150682 | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | 0.150682 | [
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"COC(=O)C(=CC1=C2C(=CC=C1)OCO2)C#N",
"C1COC2=C(O1)C=CC(=C2)C=C(C#N)C(=O)O",
"CC1=C(OC2=C1C(=C(C=C2)C#N)OC)C(=O)O",
"CC1=CC(=O)C(=CO1)OC(=O)C2=CN=CC=C2",
"C1=CC=C(C=C1)C(=O)OCN2C(=O)C=CC2=O",
"COC(=O)C1=CN=C2C=C3C(=CC2=C1)OCO3",
"CC1=C(C(=NO1)C(=O)O)C(=O)C2=CC=CC=C2",
... | [
0.1506822407245636,
0.13967712223529816,
0.13770535588264465,
0.1360597312450409,
0.13588380813598633,
0.13504919409751892,
0.13501489162445068,
0.13435041904449463,
0.13409775495529175,
0.1340755969285965,
0.13403522968292236,
0.13390301167964935,
0.1339028924703598,
0.13389509916305542,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,615 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M+H]+ | null | null | 232.06043 | 20 | null | null | 1 | 1,175 | 0.17014 | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | 0.17014 | [
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"COC(=O)C(=CC1=C2C(=CC=C1)OCO2)C#N",
"C1COC2=C(O1)C=CC(=C2)C=C(C#N)C(=O)O",
"COC1=C(C=C2C(=C1)C(=COC2=O)C#N)OC",
"COC1=C(C2=C(C=C1)C(=O)C(=CO2)C#N)OC",
"COC1=C(C=C2C(=C1)C(=O)C(=CO2)C#N)OC",
"C1C2=C(C=CC(=C2)C(=O)C=CC(=O)O)NC1=O"... | [
0.1701400876045227,
0.14647719264030457,
0.1447482407093048,
0.14415039122104645,
0.14378014206886292,
0.14302778244018555,
0.14236673712730408,
0.14214970171451569,
0.14139746129512787,
0.1412079632282257,
0.14106595516204834,
0.14082646369934082,
0.14059504866600037,
0.14043667912483215,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,616 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M+H]+ | null | null | 232.06043 | 60 | null | null | 4 | 1,175 | 0.141344 | CC1=CC(=O)C(=CO1)OC(=O)C2=CN=CC=C2 | 0.151747 | [
"CC1=CC(=O)C(=CO1)OC(=O)C2=CN=CC=C2",
"COC(=O)C(=CC1=C2C(=CC=C1)OCO2)C#N",
"CC1=CC(=NOC(=O)C2=CC=CO2)C=CC1=O",
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"COC(=O)C1=CC(=NOC1=O)C2=CC=CC=C2",
"COC(=O)C1=CC(=NO1)C(=O)C2=CC=CC=C2",
"CC1=CC(=CC(=O)O1)OC(=O)C2=CC=CC=N2",
"COC(=O)C1=C(C(=NO1)C2=CC=CC=C2)C=O",
"CC(=O... | [
0.15174737572669983,
0.14734357595443726,
0.14234308898448944,
0.14134351909160614,
0.14061564207077026,
0.13911667466163635,
0.13863006234169006,
0.13715237379074097,
0.13663077354431152,
0.13532285392284393,
0.1352841705083847,
0.1346626877784729,
0.13465583324432373,
0.13395461440086365... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,617 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M+H]+ | null | null | 232.06043 | 30 | null | null | 1 | 1,175 | 0.14457 | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | 0.14457 | [
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"C1C2=C(C=CC(=C2)C(=O)C=CC(=O)O)NC1=O",
"C1COC(=O)C12C(=O)C3=CC=CC=C3N2C=O",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"C1C2=CC=CC=C2C(=N)C(=C1C(=O)O)C(=O)O",
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)... | [
0.144569993019104,
0.13461604714393616,
0.12972266972064972,
0.12768204510211945,
0.12736570835113525,
0.12607723474502563,
0.1260293573141098,
0.12597501277923584,
0.12533336877822876,
0.1246219277381897,
0.12458441406488419,
0.12413841485977173,
0.1238408237695694,
0.12372878193855286,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,618 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M+H]+ | null | null | 232.06043 | 20 | null | null | 1 | 1,175 | 0.148233 | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | 0.148233 | [
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"C1=CC2=CN(C=C2C=C1)CC(=O)C(=O)C(=O)O",
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C",
"C1C2=C(C=CC(=C2)C(=O)C=CC(=O)O)NC1=O",
"C1=CC=C2C(=C1)C=C(N2)C(=O)... | [
0.14823266863822937,
0.11359445750713348,
0.11323694884777069,
0.11242911219596863,
0.11210475116968155,
0.10840720683336258,
0.10783885419368744,
0.10759595036506653,
0.10734198987483978,
0.1067555844783783,
0.10661162436008453,
0.10563751310110092,
0.10494755953550339,
0.1049004122614860... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,619 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M+H]+ | null | null | 232.06043 | 60 | null | null | 4 | 1,175 | 0.141235 | CC1=CC(=O)C(=CO1)OC(=O)C2=CN=CC=C2 | 0.151737 | [
"CC1=CC(=O)C(=CO1)OC(=O)C2=CN=CC=C2",
"COC(=O)C(=CC1=C2C(=CC=C1)OCO2)C#N",
"CC1=CC(=NOC(=O)C2=CC=CO2)C=CC1=O",
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"COC(=O)C1=CC(=NOC1=O)C2=CC=CC=C2",
"COC(=O)C1=CC(=NO1)C(=O)C2=CC=CC=C2",
"CC1=CC(=CC(=O)O1)OC(=O)C2=CC=CC=N2",
"COC(=O)C1=C(C(=NO1)C2=CC=CC=C2)C=O",
"CC(=O... | [
0.1517367959022522,
0.1473100185394287,
0.1423322856426239,
0.14123520255088806,
0.1405753493309021,
0.139093816280365,
0.13863538205623627,
0.1370646208524704,
0.13660500943660736,
0.13527998328208923,
0.1352391242980957,
0.1346057802438736,
0.13460159301757812,
0.13389497995376587,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,620 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M+H]+ | null | null | 232.06043 | 30 | null | null | 1 | 1,175 | 0.144864 | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | 0.144864 | [
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"C1C2=C(C=CC(=C2)C(=O)C=CC(=O)O)NC1=O",
"C1COC(=O)C12C(=O)C3=CC=CC=C3N2C=O",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"C1C2=CC=CC=C2C(=N)C(=C1C(=O)O)C(=O)O",
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)... | [
0.14486433565616608,
0.1338629126548767,
0.12877404689788818,
0.12693364918231964,
0.12667213380336761,
0.1252296417951584,
0.1251422017812729,
0.12506893277168274,
0.12459982186555862,
0.12398061156272888,
0.12388554215431213,
0.12321452796459198,
0.12313272804021835,
0.12310463190078735,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,621 | test | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | [M+H]+ | null | null | 232.06043 | 20 | null | null | 1 | 1,175 | 0.148235 | O=C(O)c1cc(NC(=O)c2ccco2)ccc1 | 0.148235 | [
"O=C(O)c1cc(NC(=O)c2ccco2)ccc1",
"C1=CC2=CN(C=C2C=C1)CC(=O)C(=O)C(=O)O",
"C1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"C1C(C1N2C(=O)C3=CC=CC=C3C2=O)C(=O)O",
"CC(=O)C1=C(C=C2C(=C1)C(=O)NC2=O)C(=O)C",
"C1C2=C(C=CC(=C2)C(=O)C=CC(=O)O)NC1=O",
"C1=CC=C2C(=C1)C=C(N2)C(=O)... | [
0.14823517203330994,
0.11269817501306534,
0.11171536147594452,
0.11164100468158722,
0.11097874492406845,
0.10716280341148376,
0.10665781795978546,
0.10629268735647202,
0.10622505843639374,
0.10568031668663025,
0.1054876297712326,
0.10439477860927582,
0.10376773029565811,
0.1037466377019882... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,622 | test | O=C(Nc1ccccc1C(=O)O)c1ccco1 | [M+H]+ | null | null | 232.06043 | 20 | null | null | 1 | 1,175 | 0.181984 | O=C(Nc1ccccc1C(=O)O)c1ccco1 | 0.181984 | [
"O=C(Nc1ccccc1C(=O)O)c1ccco1",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"COC(=O)C1=C(C(=NO1)C2=CC=CC=C2)C=O",
"CC1=C(C(=NO1)C(=O)O)C(=O)C2=CC=CC=C2",
"COCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"CC1=CC(=O)C(=CO1)OC(=O)C2=CN=CC=C2",
"COC(=O)C(=CC1=C2C(=CC=C1)OCO2)C#N",
"C1=COC(=C1)C=CC2=CC(=O)C(=CN2)C(=O)O",
... | [
0.18198437988758087,
0.14574414491653442,
0.1397402286529541,
0.13884741067886353,
0.13840064406394958,
0.1370682418346405,
0.13633525371551514,
0.13541148602962494,
0.1353503316640854,
0.13487373292446136,
0.1341501772403717,
0.13369672000408173,
0.13364623486995697,
0.13345295190811157,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,623 | test | O=C(Nc1ccccc1C(=O)O)c1ccco1 | [M+H]+ | null | null | 232.06043 | 20 | null | null | 1 | 1,175 | 0.183082 | O=C(Nc1ccccc1C(=O)O)c1ccco1 | 0.183082 | [
"O=C(Nc1ccccc1C(=O)O)c1ccco1",
"COC(=O)C(=CC1=C2C(=CC=C1)OCO2)C#N",
"CC1=CC(=O)C(=CO1)OC(=O)C2=CN=CC=C2",
"COCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"C1COC2=C(O1)C=CC(=C2)C=C(C#N)C(=O)O",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"COC1=CC=CC2=C1C(=O)OC(=O)N2CC#C",
"COC(=O)C1=C(C(=NO1)C2=CC=CC=C2)C=O",
"COC1... | [
0.18308192491531372,
0.14030981063842773,
0.13698896765708923,
0.13619592785835266,
0.1344316601753235,
0.13422366976737976,
0.13408935070037842,
0.13394081592559814,
0.13383105397224426,
0.13370291888713837,
0.13172096014022827,
0.13094273209571838,
0.13077594339847565,
0.1306968480348587... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,624 | test | O=C(Nc1ccccc1C(=O)O)c1ccco1 | [M+H]+ | null | null | 232.06043 | 60 | null | null | 1 | 1,175 | 0.17746 | O=C(Nc1ccccc1C(=O)O)c1ccco1 | 0.17746 | [
"O=C(Nc1ccccc1C(=O)O)c1ccco1",
"CC1=CC(=O)C(=CO1)OC(=O)C2=CN=CC=C2",
"CC1=CC(=NOC(=O)C2=CC=CO2)C=CC1=O",
"COC(=O)C(=CC1=C2C(=CC=C1)OCO2)C#N",
"COC(=O)C1=CC(=NOC1=O)C2=CC=CC=C2",
"CC1=CC(=CC(=O)O1)OC(=O)C2=CC=CC=N2",
"COC(=O)C1=CC(=NO1)C(=O)C2=CC=CC=C2",
"CC(=O)OC1=CC(=O)OC(=N1)C2=CC=CC=C2",
"COC(=O)... | [
0.17746008932590485,
0.15252329409122467,
0.14441581070423126,
0.14262643456459045,
0.14139333367347717,
0.1407076120376587,
0.13881447911262512,
0.13877460360527039,
0.13760726153850555,
0.1362188756465912,
0.13553853332996368,
0.1348327249288559,
0.13456137478351593,
0.13427427411079407,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,625 | test | O=C(Nc1ccccc1C(=O)O)c1ccco1 | [M+H]+ | null | null | 232.06043 | 15 | null | null | 1 | 1,175 | 0.140975 | O=C(Nc1ccccc1C(=O)O)c1ccco1 | 0.140975 | [
"O=C(Nc1ccccc1C(=O)O)c1ccco1",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"C1=CC2=C(C=C1O)OC=C2CC(=O)OCC#N",
"CCOC(=O)C1=C2C=CC(=CC2=C(O1)O)C#N",
"COC1=C(C2=C(C=C1)C(=O)C(=CO2)C#N)OC",
"C1C2=C(C=CC(=C2)C(=O)C=CC(=O)O)NC1=O",
"C1COC2=C(O1)C=CC(=C2)C=C(C#N)C(=O)O",
"CC(=O)N1C2=C(C=C(C=C2)C(=O)O)C(=C)C1=O",... | [
0.1409751921892166,
0.11398235708475113,
0.11034183204174042,
0.10959172993898392,
0.10711552202701569,
0.10697446763515472,
0.10688917338848114,
0.10642461478710175,
0.10484528541564941,
0.10403693467378616,
0.10384945571422577,
0.10379953682422638,
0.1033322736620903,
0.10260281711816788... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,626 | test | O=C(Nc1ccccc1C(=O)O)c1ccco1 | [M+H]+ | null | null | 232.06043 | 20 | null | null | 1 | 1,175 | 0.151199 | O=C(Nc1ccccc1C(=O)O)c1ccco1 | 0.151199 | [
"O=C(Nc1ccccc1C(=O)O)c1ccco1",
"C1=CC=C(C=C1)CN2C(=O)C(=CO)C(=O)C2=O",
"C1=CC2=C(C=C1O)OC=C2CC(=O)OCC#N",
"CCOC(=O)C1=C2C=CC(=CC2=C(O1)O)C#N",
"C1COC2=C(O1)C=CC(=C2)C=C(C#N)C(=O)O",
"COC1=C(C2=C(C=C1)C(=O)C(=CO2)C#N)OC",
"COCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"C1C2=C(C=CC(=C2)C(=O)C=CC(=O)O)NC1=O",
"C... | [
0.151199072599411,
0.11886747926473618,
0.11464199423789978,
0.11296109855175018,
0.11213487386703491,
0.11173727363348007,
0.11059798300266266,
0.110348641872406,
0.10950901359319687,
0.10945577919483185,
0.10903523862361908,
0.10768316686153412,
0.10752358287572861,
0.10692403465509415,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,627 | test | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | [M-H]- | null | null | 309.97687 | 20 | null | null | 1 | 56 | 0.166837 | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | 0.166837 | [
"O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1",
"C=CCN1C(=O)C(=CC2=CC(=C(C=C2)O)Cl)SC1=S",
"C=CCN1C(=O)C(=CC2=C(C=CC(=C2)Cl)O)SC1=S",
"CC1=CC=C(C=C1)C2=C(SC(=C2C#N)S(=O)(=O)C)Cl",
"C1=CSC(=C1)C(=O)NC(=O)CSC2=CC=C(C=C2)Cl",
"C=CCN1C(=O)C(=CC2=C(C(=CC=C2)O)Cl)SC1=S",
"C=CCOC1=C(C=C(C=C1)Cl)C=C2C(=O)NC(=S)S2",
"CCS(=O)... | [
0.16683706641197205,
0.09950677305459976,
0.0928167775273323,
0.08831065148115158,
0.0779590830206871,
0.07767900079488754,
0.07716244459152222,
0.06866518408060074,
0.06747674942016602,
0.06446341425180435,
0.06253114342689514,
0.06107300892472267,
0.06083807349205017,
0.06039060652256012... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,628 | test | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | [M-H]- | null | null | 309.97687 | 20 | null | null | 1 | 56 | 0.172525 | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | 0.172525 | [
"O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1",
"C=CCN1C(=O)C(=CC2=CC(=C(C=C2)O)Cl)SC1=S",
"C=CCN1C(=O)C(=CC2=C(C=CC(=C2)Cl)O)SC1=S",
"CC1=CC=C(C=C1)C2=C(SC(=C2C#N)S(=O)(=O)C)Cl",
"C1=CSC(=C1)C(=O)NC(=O)CSC2=CC=C(C=C2)Cl",
"C=CCN1C(=O)C(=CC2=C(C(=CC=C2)O)Cl)SC1=S",
"C=CCOC1=C(C=C(C=C1)Cl)C=C2C(=O)NC(=S)S2",
"C1=CC=C... | [
0.17252524197101593,
0.10455965995788574,
0.0985448807477951,
0.08920156955718994,
0.08480441570281982,
0.08237683027982712,
0.07917815446853638,
0.0738709345459938,
0.07157193869352341,
0.0694478452205658,
0.06669951230287552,
0.06650033593177795,
0.06403084099292755,
0.06206480413675308,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,629 | test | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | [M-H]- | null | null | 309.97687 | 60 | null | null | 1 | 56 | 0.166704 | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | 0.166704 | [
"O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1",
"C=CCN1C(=O)C(=CC2=CC(=C(C=C2)O)Cl)SC1=S",
"C=CCN1C(=O)C(=CC2=C(C=CC(=C2)Cl)O)SC1=S",
"C1=CSC(=C1)C(=O)NC(=O)CSC2=CC=C(C=C2)Cl",
"CC1=CC=C(C=C1)C2=C(SC(=C2C#N)S(=O)(=O)C)Cl",
"C=CCN1C(=O)C(=CC2=C(C(=CC=C2)O)Cl)SC1=S",
"C=CCOC1=C(C=C(C=C1)Cl)C=C2C(=O)NC(=S)S2",
"C1=CC=C... | [
0.16670405864715576,
0.10018925368785858,
0.09382615983486176,
0.08260113000869751,
0.08231790363788605,
0.07727228850126266,
0.07363570481538773,
0.07139937579631805,
0.0661982074379921,
0.0660998672246933,
0.06175920367240906,
0.06080593913793564,
0.059405308216810226,
0.0578533485531806... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,630 | test | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | [M-H]- | null | null | 309.97687 | 15 | null | null | 1 | 56 | 0.173008 | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | 0.173008 | [
"O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1",
"C=CCN1C(=O)C(=CC2=CC(=C(C=C2)O)Cl)SC1=S",
"C=CCN1C(=O)C(=CC2=C(C=CC(=C2)Cl)O)SC1=S",
"CC1=CC=C(C=C1)C2=C(SC(=C2C#N)S(=O)(=O)C)Cl",
"C1=CSC(=C1)C(=O)NC(=O)CSC2=CC=C(C=C2)Cl",
"C=CCN1C(=O)C(=CC2=C(C(=CC=C2)O)Cl)SC1=S",
"C=CCOC1=C(C=C(C=C1)Cl)C=C2C(=O)NC(=S)S2",
"C1=CC=C... | [
0.17300793528556824,
0.10339545458555222,
0.09780638664960861,
0.08770400285720825,
0.08425213396549225,
0.08155930787324905,
0.07814113050699234,
0.07363071292638779,
0.0703573077917099,
0.06808338314294815,
0.06656760722398758,
0.06553284078836441,
0.06272723525762558,
0.0608761571347713... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,631 | test | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | [M-H]- | null | null | 309.97687 | 20 | null | null | 1 | 56 | 0.174833 | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | 0.174833 | [
"O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1",
"C=CCN1C(=O)C(=CC2=CC(=C(C=C2)O)Cl)SC1=S",
"C=CCN1C(=O)C(=CC2=C(C=CC(=C2)Cl)O)SC1=S",
"CC1=CC=C(C=C1)C2=C(SC(=C2C#N)S(=O)(=O)C)Cl",
"C1=CSC(=C1)C(=O)NC(=O)CSC2=CC=C(C=C2)Cl",
"C=CCN1C(=O)C(=CC2=C(C(=CC=C2)O)Cl)SC1=S",
"C=CCOC1=C(C=C(C=C1)Cl)C=C2C(=O)NC(=S)S2",
"C1=CC=C... | [
0.17483340203762054,
0.1055365577340126,
0.10020562261343002,
0.08890029042959213,
0.08683302998542786,
0.0836632177233696,
0.07947363704442978,
0.0759701132774353,
0.07212403416633606,
0.07046562433242798,
0.06930043548345566,
0.06752441078424454,
0.06533156335353851,
0.06278754025697708,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,632 | test | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | [M+H]+ | null | null | 311.99142 | 20 | null | null | 1 | 56 | 0.157402 | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | 0.157402 | [
"O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1",
"C=CCN1C(=O)C(=CC2=CC(=C(C=C2)O)Cl)SC1=S",
"CC1=CC=C(C=C1)C2=C(SC(=C2C#N)S(=O)(=O)C)Cl",
"C=CCN1C(=O)C(=CC2=C(C=CC(=C2)Cl)O)SC1=S",
"CS(=O)(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)N=S)Cl",
"C=CCOC1=C(C=C(C=C1)Cl)C=C2C(=O)NC(=S)S2",
"C=CCN1C(=O)C(=CC2=C(C(=CC=C2)O)Cl)SC1=S",
"C1C... | [
0.15740182995796204,
0.10009786486625671,
0.09657654911279678,
0.09136196970939636,
0.08551129698753357,
0.08424407988786697,
0.08061724156141281,
0.08046074956655502,
0.07407969236373901,
0.07216082513332367,
0.0682971403002739,
0.06682144850492477,
0.06650315970182419,
0.0656878501176834... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,633 | test | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | [M+H]+ | null | null | 311.99142 | 20 | null | null | 1 | 56 | 0.161484 | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | 0.161484 | [
"O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1",
"C=CCN1C(=O)C(=CC2=CC(=C(C=C2)O)Cl)SC1=S",
"CC1=CC=C(C=C1)C2=C(SC(=C2C#N)S(=O)(=O)C)Cl",
"C=CCN1C(=O)C(=CC2=C(C=CC(=C2)Cl)O)SC1=S",
"C=CCOC1=C(C=C(C=C1)Cl)C=C2C(=O)NC(=S)S2",
"CS(=O)(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)N=S)Cl",
"C=CCN1C(=O)C(=CC2=C(C(=CC=C2)O)Cl)SC1=S",
"C1C... | [
0.16148433089256287,
0.1022656261920929,
0.09674815088510513,
0.09384340792894363,
0.08517973124980927,
0.08354133367538452,
0.08242945373058319,
0.07816840708255768,
0.07560183107852936,
0.07494371384382248,
0.06921057403087616,
0.06815852224826813,
0.06585335731506348,
0.0652515366673469... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,634 | test | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | [M+H]+ | null | null | 311.99142 | 60 | null | null | 1 | 56 | 0.166845 | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | 0.166845 | [
"O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1",
"C=CCN1C(=O)C(=CC2=CC(=C(C=C2)O)Cl)SC1=S",
"C=CCN1C(=O)C(=CC2=C(C=CC(=C2)Cl)O)SC1=S",
"CC1=CC=C(C=C1)C2=C(SC(=C2C#N)S(=O)(=O)C)Cl",
"C=CCN1C(=O)C(=CC2=C(C(=CC=C2)O)Cl)SC1=S",
"C=CCOC1=C(C=C(C=C1)Cl)C=C2C(=O)NC(=S)S2",
"C1=CSC(=C1)C(=O)NC(=O)CSC2=CC=C(C=C2)Cl",
"CCS(=O)... | [
0.1668454259634018,
0.11369040608406067,
0.10445477068424225,
0.10252145677804947,
0.09117887169122696,
0.0910523533821106,
0.08762051910161972,
0.08255388587713242,
0.07665014266967773,
0.0763561800122261,
0.07612510770559311,
0.07519783824682236,
0.07470311969518661,
0.07024116069078445,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,635 | test | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | [M+H]+ | null | null | 311.99142 | 15 | null | null | 1 | 56 | 0.164748 | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | 0.164748 | [
"O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1",
"C=CCN1C(=O)C(=CC2=CC(=C(C=C2)O)Cl)SC1=S",
"C=CCN1C(=O)C(=CC2=C(C=CC(=C2)Cl)O)SC1=S",
"CC1=CC=C(C=C1)C2=C(SC(=C2C#N)S(=O)(=O)C)Cl",
"C=CCOC1=C(C=C(C=C1)Cl)C=C2C(=O)NC(=S)S2",
"C=CCN1C(=O)C(=CC2=C(C(=CC=C2)O)Cl)SC1=S",
"C1=CSC(=C1)C(=O)NC(=O)CSC2=CC=C(C=C2)Cl",
"CS(=O)(... | [
0.16474775969982147,
0.09541512280702591,
0.08930205553770065,
0.08623677492141724,
0.07783369719982147,
0.07690797746181488,
0.07411480695009232,
0.07390028983354568,
0.06970226764678955,
0.06700513511896133,
0.06410601735115051,
0.06226426735520363,
0.061642393469810486,
0.06029708310961... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,636 | test | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | [M+H]+ | null | null | 311.99142 | 20 | null | null | 1 | 56 | 0.160751 | O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 | 0.160751 | [
"O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1",
"C=CCN1C(=O)C(=CC2=CC(=C(C=C2)O)Cl)SC1=S",
"C=CCN1C(=O)C(=CC2=C(C=CC(=C2)Cl)O)SC1=S",
"CC1=CC=C(C=C1)C2=C(SC(=C2C#N)S(=O)(=O)C)Cl",
"C=CCOC1=C(C=C(C=C1)Cl)C=C2C(=O)NC(=S)S2",
"CS(=O)(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)N=S)Cl",
"C=CCN1C(=O)C(=CC2=C(C(=CC=C2)O)Cl)SC1=S",
"C1=... | [
0.16075094044208527,
0.0937531590461731,
0.08680061250925064,
0.08673929423093796,
0.0772162675857544,
0.07485169172286987,
0.07481370866298676,
0.07146397978067398,
0.07111610472202301,
0.06632526963949203,
0.061958566308021545,
0.06133636087179184,
0.06088143214583397,
0.0597233101725578... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,637 | test | O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1 | [M-H]- | null | null | 245.04555 | 20 | null | null | 62 | 650 | 0.164623 | CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1 | 0.212455 | [
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"Cc1ccc2c(C(=O)O)c(O)ccc2c1C(=O)O",
"CC(=O)CC(=O)c1cc2ccc(O)cc2oc1=O",
"CCOC(=O)c1cc(=O)c2ccccc(=O)c2o1",
"COC(=O)c1cc(O)c2ccc(C(=O)O)cc2c1",
"Cc1ccc2c(CC(=O)C(=O)O)cc(=O)oc2c1",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"CC(=O)CC(=... | [
0.2124549001455307,
0.1997787058353424,
0.1970938742160797,
0.19471898674964905,
0.19346550107002258,
0.1912887990474701,
0.18814824521541595,
0.18670639395713806,
0.18545518815517426,
0.18502454459667206,
0.18412482738494873,
0.18250426650047302,
0.1823747605085373,
0.18221047520637512,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,638 | test | O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1 | [M-H]- | null | null | 245.04555 | 20 | null | null | 51 | 650 | 0.164224 | CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1 | 0.209353 | [
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"Cc1ccc2c(C(=O)O)c(O)ccc2c1C(=O)O",
"COC(=O)c1cc(O)c2ccc(C(=O)O)cc2c1",
"CCOC(=O)c1cc(=O)c2ccccc(=O)c2o1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"CC(=O)CC(=O)c1cc2ccc(O)cc2oc1=O",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"CC(=O)OC(... | [
0.20935294032096863,
0.2034233659505844,
0.19356563687324524,
0.19106680154800415,
0.18858560919761658,
0.1856117844581604,
0.1854831427335739,
0.18375030159950256,
0.18109697103500366,
0.18105770647525787,
0.18091005086898804,
0.1807321310043335,
0.17985141277313232,
0.17880454659461975,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,639 | test | O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1 | [M-H]- | null | null | 245.04555 | 60 | null | null | 118 | 650 | 0.116834 | CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1 | 0.159328 | [
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"CC(=O)CC(=O)c1cc2ccc(O)cc2oc1=O",
"CCOC(=O)c1cc(=O)c2ccccc(=O)c2o1",
"Cc1ccc2c(CC(=O)C(=O)O)cc(=O)oc2c1",
"CC(=O)CC(=O)c1c(O)c2ccccc2oc1=O",
"CC(=O)COC(=O)c1cc(=O)c2ccccc2o1",
"COC(=O)C(=O)c1cc2cc(C)ccc2oc1=O",
"COc1cc2ccc(C(=O)O)cc2cc1C(=O)O",
"Cc1ccc2c(C(=O)O)c... | [
0.15932786464691162,
0.15504834055900574,
0.15113946795463562,
0.14971472322940826,
0.1490594446659088,
0.14725357294082642,
0.14502516388893127,
0.1438952386379242,
0.14290675520896912,
0.14267048239707947,
0.14157269895076752,
0.1414288431406021,
0.14101077616214752,
0.1410098373889923,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,640 | test | O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1 | [M-H]- | null | null | 245.04555 | 30 | null | null | 86 | 650 | 0.151069 | CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1 | 0.194591 | [
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"CCOC(=O)c1cc(=O)c2ccccc(=O)c2o1",
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"COC(=O)c1cc(O)c2ccc(C(=O)O)cc2c1",
"CC(=O)CC(=O)c1cc2ccc(O)cc2oc1=O",
"CC(=O)CC(=O)c1c(O)c2ccccc2oc1=O",
"Cc1ccc2c(C(=O)O)c(O)ccc2c1C(=O)O",
"Cc1ccc2c(CC(=O)C(=O)O)cc(=O)oc2c1",
"CC(=O)COC(=... | [
0.19459128379821777,
0.18240311741828918,
0.18229973316192627,
0.18019650876522064,
0.17799687385559082,
0.17611560225486755,
0.17571964859962463,
0.17363664507865906,
0.17145390808582306,
0.1690697968006134,
0.16862671077251434,
0.16825219988822937,
0.16823439300060272,
0.1666985005140304... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,641 | test | O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1 | [M-H]- | null | null | 245.04555 | 20 | null | null | 66 | 650 | 0.154854 | CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1 | 0.195525 | [
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"COC(=O)c1cc(O)c2ccc(C(=O)O)cc2c1",
"CCOC(=O)c1cc(=O)c2ccccc(=O)c2o1",
"Cc1ccc2c(C(=O)O)c(O)ccc2c1C(=O)O",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"COc1c(CC(=O)Oc2ccccc2)c(=O)c1=O",
"CC(=O)CC(=... | [
0.19552499055862427,
0.19197580218315125,
0.1827886402606964,
0.17921118438243866,
0.17782898247241974,
0.17597413063049316,
0.17385947704315186,
0.1716248095035553,
0.1709582805633545,
0.1704452931880951,
0.17007943987846375,
0.17001032829284668,
0.1697113960981369,
0.1692245602607727,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,642 | test | O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1 | [M+H]+ | null | null | 247.0601 | 20 | null | null | 208 | 650 | 0.123613 | O=C(Oc1cccc(O)c1)c1ccc(O)c(O)c1 | 0.162718 | [
"O=C(Oc1cccc(O)c1)c1ccc(O)c(O)c1",
"O=C(O)c1occc(=O)c1OCc1ccccc1",
"O=C(c1cccc(O)c1)c1ccc(O)c(O)c1O",
"O=C(Oc1cccc(O)c1)c1c(O)cccc1O",
"O=C(O)c1ccc(O)cc1Oc1cccc(O)c1",
"O=C(Oc1ccc(O)cc1)c1ccc(O)c(O)c1",
"O=C(Oc1ccc(O)cc1)Oc1ccc(O)cc1",
"O=C(Oc1ccccc1)c1c(O)ccc(O)c1O",
"O=C(O)c1cc(O)ccc1Oc1ccc(O)cc1"... | [
0.16271771490573883,
0.16172118484973907,
0.1614062637090683,
0.1612982451915741,
0.15985193848609924,
0.15930762887001038,
0.15869776904582977,
0.1583767980337143,
0.1583392322063446,
0.15459440648555756,
0.1545650064945221,
0.1541719138622284,
0.15301482379436493,
0.1529877781867981,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,643 | test | O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1 | [M+H]+ | null | null | 247.0601 | 20 | null | null | 89 | 650 | 0.121332 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.150862 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1",
"O=C(c1cccc(O)c1)c1ccc(O)c(O)c1O",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"O=C(c1ccc(O)cc1)c1cc(O)c(O)c(O)c1",
"CC(=... | [
0.15086205303668976,
0.14909468591213226,
0.14841480553150177,
0.14338278770446777,
0.14309072494506836,
0.14229565858840942,
0.13973689079284668,
0.13913370668888092,
0.1391052007675171,
0.1387946605682373,
0.1384137123823166,
0.1374572515487671,
0.13692042231559753,
0.13634242117404938,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,644 | test | O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1 | [M+H]+ | null | null | 247.0601 | 60 | null | null | 183 | 650 | 0.125087 | O=C(Oc1cccc(O)c1)c1ccc(O)c(O)c1 | 0.166291 | [
"O=C(Oc1cccc(O)c1)c1ccc(O)c(O)c1",
"O=C(c1cccc(O)c1)c1ccc(O)c(O)c1O",
"O=C(Oc1cccc(O)c1)c1c(O)cccc1O",
"O=C(Oc1ccc(O)cc1)c1ccc(O)c(O)c1",
"O=C(O)c1occc(=O)c1OCc1ccccc1",
"O=C(O)c1ccc(O)cc1Oc1cccc(O)c1",
"O=C(Oc1ccccc1)c1c(O)ccc(O)c1O",
"O=C(Oc1ccc(O)cc1)Oc1ccc(O)cc1",
"O=C(c1cccc(O)c1)c1cc(O)c(O)c(O... | [
0.16629140079021454,
0.16539086401462555,
0.16306966543197632,
0.16161318123340607,
0.1610095500946045,
0.1609683781862259,
0.16024473309516907,
0.15860964357852936,
0.1577645242214203,
0.1576993763446808,
0.15662285685539246,
0.15643705427646637,
0.15579289197921753,
0.15575569868087769,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,645 | test | O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1 | [M+H]+ | null | null | 247.0601 | 30 | null | null | 79 | 650 | 0.117849 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.149769 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"O=C(c1cccc(O)c1)c1ccc(O)c(O)c1O",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"C=C(O)c1ccc2c(O)c(C(=O)O)ccc2c1O",
"O=C(c... | [
0.14976942539215088,
0.14596545696258545,
0.14589062333106995,
0.14049099385738373,
0.13840195536613464,
0.13812844455242157,
0.13644154369831085,
0.1363634616136551,
0.1362760365009308,
0.13533873856067657,
0.13482090830802917,
0.13359828293323517,
0.1329621970653534,
0.13259780406951904,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,646 | test | O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1 | [M+H]+ | null | null | 247.0601 | 20 | null | null | 73 | 650 | 0.095286 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.135664 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"CC(=O)c1ccc2cc(C(=O)O)c(O)cc2c1O",
"C=C(O)c1ccc2c(O)c(C(=O)O)ccc2c1O",
"Cc1c... | [
0.1356641948223114,
0.1276056468486786,
0.12435270845890045,
0.12376722693443298,
0.12039221823215485,
0.12029799073934555,
0.11510546505451202,
0.11488056182861328,
0.11418741941452026,
0.11332143843173981,
0.11302292346954346,
0.1126079112291336,
0.11235959082841873,
0.11124610155820847,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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