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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
509,347 | test | COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 221 | 703 | 0.027476 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.078122 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1CC1C2=CC(=NO2)C(=O)N3CCN4C=C(N=C4C3)C(F)(F)F",
"C1CN(CCN1C2=NN=C(C=C2)C(F)(F)F)C(=O)C3=CC=CO3",
"CC1=NOC(=N1)C2CCN(C2)C(=O)C3=C(C=NC=C3)C(F)(F)F",
"C1CN(C... | [
0.07812152802944183,
0.06386905908584595,
0.06354998797178268,
0.06022132933139801,
0.059897281229496,
0.05878114700317383,
0.05822320654988289,
0.057756710797548294,
0.057718854397535324,
0.05727346986532211,
0.05681132897734642,
0.05643206089735031,
0.05632440000772476,
0.055966038256883... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,348 | test | COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1 | [M+H]+ | null | null | 327.10634 | 45 | null | null | 107 | 703 | 0.098853 | CN1C(=CN=N1)C(=O)N2CCCC3=C2C=CC(=C3)OC(F)(F)F | 0.115791 | [
"CN1C(=CN=N1)C(=O)N2CCCC3=C2C=CC(=C3)OC(F)(F)F",
"CC1CC2=C(O1)C=CC(=C2)C(=O)NCC3=NC(=NN3)C(F)(F)F",
"CC1=CC=C(O1)C=CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2",
"CC1CN(C2=C(O1)N=CC=C2)C(=O)C3=CC(=NN3C)C(F)(F)F",
"CN1C=CN=C(C1=O)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"C1COCC(N1C(=O)C2=CC(=C(C=C2)C(F)F)F)C3=NC=NN3",
"C1CN2... | [
0.11579109728336334,
0.11574481427669525,
0.11388342082500458,
0.11347991228103638,
0.11319012939929962,
0.11318011581897736,
0.11317072808742523,
0.11284720152616501,
0.11267239600419998,
0.1125083863735199,
0.11234379559755325,
0.11202318221330643,
0.11148039996623993,
0.1111823916435241... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,349 | test | COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1 | [M+H]+ | null | null | 327.10634 | 60 | null | null | 216 | 703 | 0.102198 | C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F | 0.135882 | [
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"CN1C=CN=C(C1=O)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CC1CN(C2=C(O1)N=CC=C2)C(=O)C3=CC(=NN3C)C(F)(F)F",
"C1CN2C(=NN=C2C3=CC=CC=C3)CN1C(=O)C(C(F)(F)F)O",
"C1CN(CC(=O)N1)CC2=NC(=NO2)C3=CC(=CC=C3)C(F)(F)F",
"COC1=NC(=NC=C1)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CC1CC2=... | [
0.13588204979896545,
0.1349049210548401,
0.1331508457660675,
0.1325623244047165,
0.13224220275878906,
0.13171781599521637,
0.1294659674167633,
0.1284228265285492,
0.12787529826164246,
0.1277182549238205,
0.12710100412368774,
0.12708064913749695,
0.12696009874343872,
0.1269206553697586,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,350 | test | COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 221 | 703 | 0.027475 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.078122 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1CC1C2=CC(=NO2)C(=O)N3CCN4C=C(N=C4C3)C(F)(F)F",
"C1CN(CCN1C2=NN=C(C=C2)C(F)(F)F)C(=O)C3=CC=CO3",
"CC1=NOC(=N1)C2CCN(C2)C(=O)C3=C(C=NC=C3)C(F)(F)F",
"C1CN(C... | [
0.078121617436409,
0.06386852264404297,
0.06355013698339462,
0.06022115796804428,
0.059897489845752716,
0.05878186225891113,
0.058223556727170944,
0.05775710195302963,
0.0577191486954689,
0.05727444961667061,
0.05681222304701805,
0.0564325787127018,
0.05632505565881729,
0.05596604570746422... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,351 | test | O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 | [M+FA]- | null | null | 371.09726 | 60 | null | null | 229 | 703 | 0.012178 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.06887 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"CC1CN(C(=O)C2=CC=NN12)C3=NC(=C(C=C3)C(F)(F)F)OC",
"CC1=... | [
0.068869948387146,
0.062092073261737823,
0.05806059390306473,
0.056282803416252136,
0.054878249764442444,
0.05154567211866379,
0.05063639581203461,
0.05038068816065788,
0.04993238300085068,
0.045807138085365295,
0.04431566596031189,
0.043817754834890366,
0.04372204467654228,
0.043599534779... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,352 | test | O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 | [M+FA]- | null | null | 371.09726 | 15 | null | null | 228 | 703 | 0.012285 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.068808 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"CC1CN(C(=O)C2=CC=NN12)C3=NC(=C(C=C3)C(F)(F)F)OC",
"CC1=... | [
0.068808414041996,
0.062177255749702454,
0.058124128729104996,
0.0562601201236248,
0.05482674390077591,
0.05147937312722206,
0.05061349272727966,
0.050489429384469986,
0.05004044249653816,
0.04569872468709946,
0.04431579262018204,
0.04380546510219574,
0.043560221791267395,
0.04350396990776... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,353 | test | O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 | [M+FA]- | null | null | 371.09726 | 20 | null | null | 228 | 703 | 0.012647 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.069518 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"CC1CN(C(=O)C2=CC=NN12)C3=NC(=C(C=C3)C(F)(F)F)OC",
"CC1=... | [
0.06951797008514404,
0.06235963851213455,
0.058367520570755005,
0.056597620248794556,
0.055624816566705704,
0.05217064917087555,
0.051182251423597336,
0.05056081339716911,
0.05005122721195221,
0.046468548476696014,
0.044858336448669434,
0.044744402170181274,
0.04430341720581055,
0.04377017... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,354 | test | Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 | [M+FA]- | null | null | 371.09726 | 60 | null | null | 123 | 703 | 0.022039 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.068718 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"CC1CN(C(=O)C2=CC=NN12)C3=NC(=C(C=C3)C(F)(F)F)OC",
"CC1=... | [
0.06871825456619263,
0.06217962130904198,
0.05811474472284317,
0.0562160424888134,
0.05472990870475769,
0.05138833075761795,
0.05054624378681183,
0.050511471927165985,
0.050068922340869904,
0.04558750241994858,
0.044269103556871414,
0.04380844533443451,
0.04339262470602989,
0.0433817058801... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,355 | test | Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 | [M+FA]- | null | null | 371.09726 | 15 | null | null | 120 | 703 | 0.021895 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.068427 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"CC1CN(C(=O)C2=CC=NN12)C3=NC(=C(C=C3)C(F)(F)F)OC",
"C=CC... | [
0.06842684000730515,
0.062120310962200165,
0.05802737548947334,
0.056095004081726074,
0.05440235882997513,
0.05111537128686905,
0.050485726445913315,
0.05033458024263382,
0.05006858706474304,
0.04528399929404259,
0.04411439970135689,
0.04389052838087082,
0.04308636486530304,
0.042849592864... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,356 | test | Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 | [M+FA]- | null | null | 371.09726 | 20 | null | null | 120 | 703 | 0.021976 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.068361 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"CC1CN(C(=O)C2=CC=NN12)C3=NC(=C(C=C3)C(F)(F)F)OC",
"C=CC... | [
0.06836050003767014,
0.06215018033981323,
0.05804392695426941,
0.056062597781419754,
0.054335977882146835,
0.05104620009660721,
0.050534553825855255,
0.05029212310910225,
0.05012045428156853,
0.04518938809633255,
0.04409000277519226,
0.04388311505317688,
0.042996130883693695,
0.04270466789... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,357 | test | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 371.09726 | 20 | null | null | 1 | 703 | 0.105011 | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | 0.105011 | [
"O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"CC1=C(C(=O)NC(=N1)C2=CC=CC=N2)CC(=O)NCC(F)(F)F",
"C1=CC=C(C=C... | [
0.10501129180192947,
0.08659110963344574,
0.08174329996109009,
0.08140099048614502,
0.0803133174777031,
0.0790463238954544,
0.07408012449741364,
0.07129888981580734,
0.0698816105723381,
0.06859122216701508,
0.06801768392324448,
0.0667850449681282,
0.06606587767601013,
0.06594210863113403,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,358 | test | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 371.09726 | 20 | null | null | 1 | 703 | 0.078668 | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | 0.078668 | [
"O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"CC1=C(C(=O)NC(... | [
0.07866839319467545,
0.07641389966011047,
0.07088309526443481,
0.06703256070613861,
0.06608383357524872,
0.061644431203603745,
0.06141462177038193,
0.06012209504842758,
0.05884009599685669,
0.05796898901462555,
0.05376831442117691,
0.05374991148710251,
0.05309077724814415,
0.05147056281566... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,359 | test | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 371.09726 | 60 | null | null | 1 | 703 | 0.081696 | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | 0.081696 | [
"O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=C(C(=O)NC(=N1)C2=CC=CC=N2)CC(=O)NCC(F)(F)F",
"C1=CC=C(C=C... | [
0.08169573545455933,
0.07097750902175903,
0.07044649124145508,
0.06576335430145264,
0.06433840095996857,
0.05896642059087753,
0.058646060526371,
0.05761287733912468,
0.05601559206843376,
0.0554327555000782,
0.05200834199786186,
0.051554832607507706,
0.04991286247968674,
0.04970255494117737... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,360 | test | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 371.09726 | 15 | null | null | 2 | 703 | 0.072654 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.073287 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"CC1CN(C(=O)C2=... | [
0.07328730076551437,
0.0726543739438057,
0.06626997888088226,
0.06253008544445038,
0.061019040644168854,
0.05891573056578636,
0.056203629821538925,
0.05573897063732147,
0.0544738695025444,
0.05430545285344124,
0.049851082265377045,
0.0487687811255455,
0.04839353635907173,
0.047767870128154... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,361 | test | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 371.09726 | 20 | null | null | 1 | 703 | 0.076984 | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | 0.076984 | [
"O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"CC1=C(C(=O)NC(... | [
0.07698442041873932,
0.0723060667514801,
0.06844137609004974,
0.06426156312227249,
0.06284176558256149,
0.05759400874376297,
0.05723383650183678,
0.056834280490875244,
0.056125570088624954,
0.055841706693172455,
0.05029378831386566,
0.04903017729520798,
0.048824675381183624,
0.048123512417... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,362 | test | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 371.09726 | 20 | null | null | 2 | 703 | 0.074435 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.075206 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"CC1=C(C(=O)NC(... | [
0.07520554959774017,
0.07443512976169586,
0.06786254793405533,
0.06408756226301193,
0.06344135850667953,
0.06092539429664612,
0.058745551854372025,
0.05849988013505936,
0.05537882819771767,
0.05509890615940094,
0.05220434442162514,
0.05205715820193291,
0.05149037763476372,
0.05119259655475... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,363 | test | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 371.09726 | 15 | null | null | 2 | 703 | 0.072073 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.074461 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"CC1CN(C(=O)C2=... | [
0.07446053624153137,
0.07207301259040833,
0.06639106571674347,
0.06277136504650116,
0.06141158565878868,
0.060271795839071274,
0.05728989467024803,
0.05652469024062157,
0.054314859211444855,
0.05428300052881241,
0.05110127106308937,
0.05003857612609863,
0.050013408064842224,
0.049626167863... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,364 | test | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 371.09726 | 60 | null | null | 1 | 703 | 0.07878 | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | 0.07878 | [
"O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=C(C(=O)NC(=N1)C2=CC=CC=N2)CC(=O)NCC(F)(F)F",
"C1CC1NC(=O)... | [
0.07877988368272781,
0.07423841953277588,
0.06985211372375488,
0.0656207948923111,
0.06494875997304916,
0.06045544147491455,
0.05973266065120697,
0.05830936133861542,
0.057177670300006866,
0.05661541968584061,
0.052995823323726654,
0.05286743491888046,
0.051504235714673996,
0.0500336848199... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,365 | test | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | [M+FA]- | null | null | 371.09726 | 20 | null | null | 1 | 703 | 0.124573 | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | 0.124573 | [
"O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"CC1=C(C(=O)NC(=N1)C2=CC=CC=N2)CC(=O)NCC(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C=CCNC(=O)NC... | [
0.12457272410392761,
0.10044264793395996,
0.09376787394285202,
0.09274135529994965,
0.09204917401075363,
0.08958262205123901,
0.08585886657238007,
0.08424600958824158,
0.08307033777236938,
0.08252320438623428,
0.08183944225311279,
0.08171899616718292,
0.08144854009151459,
0.080548010766506... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,366 | test | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | [M+FA]- | null | null | 371.09726 | 20 | null | null | 1 | 703 | 0.084855 | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | 0.084855 | [
"O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=C(C(=O)NC(=N1)C2=CC=CC=N2)CC(=O)NCC(F)(F)F",
"C1=CC=C(C=C... | [
0.0848553404211998,
0.08401317894458771,
0.0821823999285698,
0.07802825421094894,
0.0774986743927002,
0.07270272076129913,
0.07119916379451752,
0.06903761625289917,
0.0687769278883934,
0.0685163289308548,
0.06395377218723297,
0.06385798752307892,
0.0627545416355133,
0.06218719482421875,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,367 | test | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | [M+FA]- | null | null | 371.09726 | 60 | null | null | 1 | 703 | 0.085819 | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | 0.085819 | [
"O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=C(C(=O)NC(=N1)C2=CC=CC=N2)CC(=O)NCC(F)(F)F",
"C1=CC=C(C=C... | [
0.08581878989934921,
0.0768999457359314,
0.07523057609796524,
0.07196379452943802,
0.07157514989376068,
0.06658108532428741,
0.06488893181085587,
0.06286811083555222,
0.060703568160533905,
0.05992522090673447,
0.05871400237083435,
0.057376690208911896,
0.05605197697877884,
0.05601115524768... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,368 | test | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | [M+FA]- | null | null | 371.09726 | 15 | null | null | 2 | 703 | 0.077546 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.081677 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"C1=CC=C(C=C1)C... | [
0.08167742937803268,
0.07754599303007126,
0.07603888213634491,
0.07247232645750046,
0.0713311955332756,
0.0666872039437294,
0.06587275862693787,
0.06559063494205475,
0.06466511636972427,
0.06389990448951721,
0.05743935704231262,
0.05738431215286255,
0.05708743631839752,
0.05681077390909195... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,369 | test | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | [M+FA]- | null | null | 371.09726 | 20 | null | null | 1 | 703 | 0.082165 | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | 0.082165 | [
"O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=C(C(=O)... | [
0.08216547966003418,
0.0776868462562561,
0.07715490460395813,
0.07251494377851486,
0.07084618508815765,
0.06613342463970184,
0.06500545144081116,
0.06422874331474304,
0.06329822540283203,
0.061457812786102295,
0.05728831887245178,
0.056702520698308945,
0.0566607229411602,
0.056134141981601... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,370 | test | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | [M+FA]- | null | null | 371.09726 | 15 | null | null | 3 | 703 | 0.073719 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.083945 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"CC1=C(C(=O)NC(... | [
0.08394505828619003,
0.07540241628885269,
0.07371900975704193,
0.07212269306182861,
0.07154406607151031,
0.0693524107336998,
0.06671344488859177,
0.0667061135172844,
0.06427811086177826,
0.06275435537099838,
0.06073968484997749,
0.05981488898396492,
0.05978630483150482,
0.059146948158741,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,371 | test | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | [M+FA]- | null | null | 371.09726 | 20 | null | null | 1 | 703 | 0.081203 | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | 0.081203 | [
"O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=C(C(=O)... | [
0.08120298385620117,
0.07861322164535522,
0.07717358320951462,
0.0726345106959343,
0.07106266915798187,
0.0659252181649208,
0.06550741195678711,
0.06432835757732391,
0.06414095312356949,
0.062263913452625275,
0.05762076750397682,
0.056972723454236984,
0.05663904547691345,
0.056547682732343... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,372 | test | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | [M+FA]- | null | null | 371.09726 | 60 | null | null | 1 | 703 | 0.080457 | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | 0.080457 | [
"O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"CC1=C(C(=O)NC(=N1)C2=CC=CC=N2)CC(=O)NCC(F)(F)F",
"C1CC1NC(=O)... | [
0.08045747876167297,
0.07880128920078278,
0.07619459927082062,
0.07195451110601425,
0.07175953686237335,
0.06790347397327423,
0.06397061049938202,
0.0636947751045227,
0.06328887492418289,
0.06176275014877319,
0.0603497140109539,
0.05940483510494232,
0.05668041110038757,
0.05603029578924179... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,373 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 325.09178 | 20 | null | null | 1 | 703 | 0.114269 | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | 0.114269 | [
"CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=C(C(=O)NC(=N1)C2=CC=CC=N2)CC(=O)NCC(F)(F)F",
"CN1C=C(C=N... | [
0.11426874995231628,
0.10023579001426697,
0.09409542381763458,
0.09172185510396957,
0.09153982251882553,
0.08548252284526825,
0.08534534275531769,
0.08469533920288086,
0.08372318744659424,
0.08351802825927734,
0.08214350044727325,
0.08212368190288544,
0.08140924572944641,
0.079906478524208... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,374 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 325.09178 | 20 | null | null | 1 | 703 | 0.106348 | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | 0.106348 | [
"CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"CC1=CC=C(C=C1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)C(C... | [
0.10634762048721313,
0.09676478803157806,
0.08851220458745956,
0.08836774528026581,
0.08722430467605591,
0.08272649347782135,
0.08047160506248474,
0.07846725732088089,
0.07642357051372528,
0.0762791559100151,
0.07536686956882477,
0.07476319372653961,
0.07445402443408966,
0.0743734240531921... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,375 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 325.09178 | 60 | null | null | 1 | 703 | 0.105315 | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | 0.105315 | [
"CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"CN1C=C(C=N1)CCNC(=O)C(=O)NC2=CC(=C(C=C2F)F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=CC=C(C=C... | [
0.10531525313854218,
0.08843100816011429,
0.08556349575519562,
0.08371414244174957,
0.08088395744562149,
0.07846617698669434,
0.07729976624250412,
0.07443839311599731,
0.07432568073272705,
0.07375697791576385,
0.07370495051145554,
0.07301948219537735,
0.07226526737213135,
0.069684997200965... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,376 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 325.09178 | 15 | null | null | 1 | 703 | 0.093726 | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | 0.093726 | [
"CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC(C)N1C(=O)CC(C1=O)NC2=C(C=CC(=N2)C(F)(F)F)C#N",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(... | [
0.09372578561306,
0.08879416435956955,
0.08772106468677521,
0.078839972615242,
0.07644946128129959,
0.07619807869195938,
0.07600247859954834,
0.07525712996721268,
0.07473564147949219,
0.07377952337265015,
0.0704590454697609,
0.0694965124130249,
0.0683179646730423,
0.06829274445772171,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,377 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 325.09178 | 20 | null | null | 1 | 703 | 0.099477 | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | 0.099477 | [
"CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"CC(C)N1C(=O)CC(C1=O)NC2=C(C=CC(=N2)C(F)(F)F)C#N",
"CC1=CC=C(C=C1)C... | [
0.0994766503572464,
0.09307732433080673,
0.08901708573102951,
0.08266952633857727,
0.08132228255271912,
0.0783013328909874,
0.07803286612033844,
0.07679782062768936,
0.07486680150032043,
0.0744982436299324,
0.07442618906497955,
0.07414674013853073,
0.07367948442697525,
0.071968212723732,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,378 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M+Cl]- | null | null | 361.06846 | 20 | null | null | 1 | 703 | 0.097866 | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | 0.097866 | [
"CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C=CCNC(=O... | [
0.0978664830327034,
0.08187755197286606,
0.0760243833065033,
0.074599988758564,
0.07361079007387161,
0.07184765487909317,
0.07116536796092987,
0.06579381227493286,
0.06458622962236404,
0.06368129700422287,
0.06135344132781029,
0.059392690658569336,
0.05808325856924057,
0.058073148131370544... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,379 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M+Cl]- | null | null | 361.06846 | 60 | null | null | 46 | 703 | -0.006796 | CC1=NOC(=N1)CNC(=O)N2CCC3=C(C=CC=C32)C(F)(F)F | 0.004225 | [
"CC1=NOC(=N1)CNC(=O)N2CCC3=C(C=CC=C32)C(F)(F)F",
"CC(C(=O)NCC(=O)NC1=C(C(=C(C=C1)F)F)F)N2C=CC=N2",
"C1=CC(=NC(=C1C#N)OCCCC(C2=CC=NO2)N)C(F)(F)F",
"CC(CN=O)(C(=C)N=O)NCC1=CC(=C(C=C1)C(F)(F)F)C#N",
"CCOC(=O)CC1=NC=CN=C1C#CC(=N)C(C=N)C(F)(F)F",
"C1=CN(C=C1)CCNC(=O)C(=O)NC2=CN=C(C=C2)C(F)(F)F",
"[HH].CN(CC(... | [
0.004224939271807671,
0.003493763506412506,
0.0031570838764309883,
0.0027426201850175858,
0.002709288615733385,
0.00033183395862579346,
0.00032072700560092926,
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-0.0006799832917749882,
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-0.00091629... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,380 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M+Cl]- | null | null | 361.06846 | 15 | null | null | 46 | 703 | -0.006796 | CC1=NOC(=N1)CNC(=O)N2CCC3=C(C=CC=C32)C(F)(F)F | 0.004225 | [
"CC1=NOC(=N1)CNC(=O)N2CCC3=C(C=CC=C32)C(F)(F)F",
"CC(C(=O)NCC(=O)NC1=C(C(=C(C=C1)F)F)F)N2C=CC=N2",
"C1=CC(=NC(=C1C#N)OCCCC(C2=CC=NO2)N)C(F)(F)F",
"CC(CN=O)(C(=C)N=O)NCC1=CC(=C(C=C1)C(F)(F)F)C#N",
"CCOC(=O)CC1=NC=CN=C1C#CC(=N)C(C=N)C(F)(F)F",
"C1=CN(C=C1)CCNC(=O)C(=O)NC2=CN=C(C=C2)C(F)(F)F",
"[HH].CN(CC(... | [
0.004224939271807671,
0.003493763506412506,
0.0031570838764309883,
0.0027426201850175858,
0.002709288615733385,
0.00033183395862579346,
0.00032072700560092926,
-0.00010534701868891716,
-0.0004985625855624676,
-0.0006495462730526924,
-0.0006799832917749882,
-0.0007971124723553658,
-0.00091629... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,381 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 371.09726 | 20 | null | null | 1 | 703 | 0.114899 | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | 0.114899 | [
"CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"CC1=C(C(=... | [
0.11489902436733246,
0.10187342762947083,
0.09636426717042923,
0.09476902335882187,
0.09207236021757126,
0.08991269767284393,
0.08977513015270233,
0.08650431782007217,
0.08482038229703903,
0.08443160355091095,
0.08339753746986389,
0.08277834951877594,
0.08148498088121414,
0.081150986254215... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,382 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 371.09726 | 20 | null | null | 1 | 703 | 0.107623 | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | 0.107623 | [
"CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=CC=C(C=C1)... | [
0.10762327164411545,
0.09679971635341644,
0.08960476517677307,
0.08813147246837616,
0.08735667914152145,
0.08497236669063568,
0.08173820376396179,
0.08110746741294861,
0.08013361692428589,
0.0789378210902214,
0.07496188580989838,
0.0747101679444313,
0.07455188781023026,
0.07342025637626648... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,383 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 371.09726 | 60 | null | null | 1 | 703 | 0.11013 | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | 0.11013 | [
"CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"CN1C=C(C=... | [
0.11012989282608032,
0.0932539850473404,
0.08862070739269257,
0.08588440716266632,
0.08509253710508347,
0.0804889127612114,
0.0785372257232666,
0.07702653855085373,
0.07697328925132751,
0.07662300765514374,
0.07585495710372925,
0.07490945607423782,
0.07317891716957092,
0.07259231060743332,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,384 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 371.09726 | 15 | null | null | 1 | 703 | 0.094233 | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | 0.094233 | [
"CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC(C)N1C(=O)CC(C1=O)NC2=C(C=CC(=N2)C(F)(F)F)C#N",
"C=CC(=O)N1CCN2C... | [
0.09423251450061798,
0.08700105547904968,
0.08570638298988342,
0.07825249433517456,
0.07777140289545059,
0.07586339116096497,
0.07509075105190277,
0.07363038510084152,
0.07176938652992249,
0.07147765159606934,
0.07137838006019592,
0.06965519487857819,
0.06960209459066391,
0.069589219987392... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,385 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 371.09726 | 20 | null | null | 1 | 703 | 0.097274 | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | 0.097274 | [
"CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC(C)N1C(=O)CC(C1=O)NC2=C(C=CC(=N2)C(F)(F)F)C#N",
"C1=CC=C(C=C1)N2... | [
0.09727442264556885,
0.09168364852666855,
0.08904074877500534,
0.08009135723114014,
0.07992851734161377,
0.07894997298717499,
0.07654597610235214,
0.07588915526866913,
0.07304641604423523,
0.07200464606285095,
0.07155180722475052,
0.07124174386262894,
0.07116170972585678,
0.071072243154048... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,386 | test | O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 66 | 703 | 0.069531 | C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F | 0.113841 | [
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"CC1=CC(=NO1)C(CCN)OC2=C(C=CC(=N2)C(F)(F)F)C#N",
"CC1(CC(=NN1)CO)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"CC1=NOC=C1C(CCN)OC2=C(C=CC(=N2)C(F)(F)F)C#N",
"C1=CC(=CC=C1NC... | [
0.11384063959121704,
0.11002863943576813,
0.10240451991558075,
0.09358299523591995,
0.09339137375354767,
0.09329051524400711,
0.09272399544715881,
0.09083470702171326,
0.09026634693145752,
0.08987606316804886,
0.08970186859369278,
0.08867520838975906,
0.0882454514503479,
0.0880007892847061... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,387 | test | O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 71 | 703 | 0.062784 | C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F | 0.108316 | [
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"CC1(CC(=NN1)CO)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"C=CCNC(=O)NCC1=CC=C(C=C1)C2=NOC(=N2)C(F)(F)F",
"CC1=CC(=NO1)C(CCN)OC2=C(C=CC(=N2)C(F)(F)F)C#N",
"C1=CC=NC(=C1)... | [
0.10831629484891891,
0.10402838885784149,
0.0962568074464798,
0.08828172832727432,
0.08747309446334839,
0.08692065626382828,
0.08536574989557266,
0.08505598455667496,
0.08474606275558472,
0.08435897529125214,
0.08433935046195984,
0.08385398238897324,
0.0829964280128479,
0.082363560795784,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,388 | test | O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 | [M+H]+ | null | null | 327.10634 | 60 | null | null | 100 | 703 | 0.04843 | C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F | 0.099154 | [
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"C1=CC(=CC=C1NC(=O)N(CCC#N)CCC#N)OC(F)(F)F",
"CC1(CC(=NN1)CO)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"CC1(CC(NN1)C=O)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"C1=CC=C(C(=C1)... | [
0.09915395081043243,
0.09668289870023727,
0.0858238935470581,
0.0830194279551506,
0.08067482709884644,
0.08051865547895432,
0.08048217743635178,
0.07871988415718079,
0.07836906611919403,
0.0767136812210083,
0.07629841566085815,
0.07573256641626358,
0.07566262036561966,
0.0750560611486435,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,389 | test | O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 | [M+H]+ | null | null | 327.10634 | 30 | null | null | 96 | 703 | 0.053306 | C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F | 0.103654 | [
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"C1=CC(=CC=C1NC(=O)N(CCC#N)CCC#N)OC(F)(F)F",
"CC1(CC(=NN1)CO)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"CC1(CC(NN1)C=O)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"CC1=CC(=NO1)C(... | [
0.10365420579910278,
0.09984389692544937,
0.08970516920089722,
0.08469827473163605,
0.08451994508504868,
0.08347173035144806,
0.08320961892604828,
0.08241601288318634,
0.08190897852182388,
0.08142998069524765,
0.08077328652143478,
0.08004473149776459,
0.07940033078193665,
0.078172601759433... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,390 | test | O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 49 | 703 | 0.066659 | C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F | 0.103289 | [
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"C=CCNC(=O)NCC1=CC=C(C=C1)C2=NOC(=N2)C(F)(F)F",
"C1=CC=NC(=C1)CNC(=O)NC2=CC(=NC=C2)OCC(F)(F)F",
"C1=CC(=CN=C1)CNC(=O)NC2=CC(=NC=C2)OCC(F)(F)F",
"CC1(CC(=NN1)CO)C(... | [
0.10328937321901321,
0.10315217077732086,
0.09587930142879486,
0.08717867732048035,
0.08556478470563889,
0.08263936638832092,
0.08253881335258484,
0.08035050332546234,
0.07973019778728485,
0.07846099883317947,
0.07833325862884521,
0.07792118191719055,
0.07783763110637665,
0.077566765248775... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,391 | test | O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 | [M+H]+ | null | null | 327.10634 | 30 | null | null | 95 | 703 | 0.055633 | C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F | 0.105902 | [
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"CC1(CC(=NN1)CO)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"CC1=CC(=NO1)C(CCN)OC2=C(C=CC(=N2)C(F)(F)F)C#N",
"C1=CC(=CC=C1NC(=O)N(CCC#N)CCC#N)OC(F)(F)F",
"CC1(CC(NN1)C=O)C... | [
0.10590160638093948,
0.1012953594326973,
0.09130942821502686,
0.08660884946584702,
0.08587922900915146,
0.0857926532626152,
0.08534054458141327,
0.08506135642528534,
0.08351528644561768,
0.08293788135051727,
0.08281499892473221,
0.08259180933237076,
0.08120875060558319,
0.07991760969161987... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,392 | test | O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 | [M+H]+ | null | null | 327.10634 | 60 | null | null | 100 | 703 | 0.049749 | C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F | 0.100641 | [
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"C1=CC(=CC=C1NC(=O)N(CCC#N)CCC#N)OC(F)(F)F",
"CC1(CC(=NN1)CO)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"CC1(CC(NN1)C=O)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"C1=CC=C(C(=C1)... | [
0.10064132511615753,
0.09776850044727325,
0.0869532972574234,
0.08404294401407242,
0.08195801079273224,
0.0816989466547966,
0.08144821971654892,
0.08031900227069855,
0.07988695800304413,
0.07799804210662842,
0.07747336477041245,
0.07688340544700623,
0.0768292099237442,
0.07680610567331314,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,393 | test | O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 45 | 703 | 0.069446 | C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F | 0.106533 | [
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"C=CCNC(=O)NCC1=CC=C(C=C1)C2=NOC(=N2)C(F)(F)F",
"C1=CC=NC(=C1)CNC(=O)NC2=CC(=NC=C2)OCC(F)(F)F",
"CC1(CC(=NN1)CO)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"C1=CC(=CN=C1)C... | [
0.10653287917375565,
0.10548781603574753,
0.09825576096773148,
0.09001810848712921,
0.08812327682971954,
0.08545900136232376,
0.08509978652000427,
0.08326698839664459,
0.08290107548236847,
0.08202111721038818,
0.08184927701950073,
0.08130855113267899,
0.0810740515589714,
0.0805359929800033... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,394 | test | COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 459 | 703 | 0.07603 | C1CN(CC1N2C=CN=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F | 0.141019 | [
"C1CN(CC1N2C=CN=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"CC1CC(=O)NN=C1C2=CC=C(N3C2=NC(=C3)C(F)(F)F)OC",
"C1CN(CC1N2N=CC=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1COC2=C(CN1C(=O)C3=NN(C=C3)CC(F)(F)F)C=CC=N2",
"CC1CC(=O)NN=C1C2=CC=C(N3C2=CC(=N3)C(F)(F)F)OC",
"CC1=NN=CN1C2CN(C2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1C2=C(CO... | [
0.14101876318454742,
0.13977110385894775,
0.1394670456647873,
0.13945691287517548,
0.13794630765914917,
0.13629326224327087,
0.13587158918380737,
0.13562212884426117,
0.13545027375221252,
0.13416805863380432,
0.13348881900310516,
0.13346534967422485,
0.13305531442165375,
0.1329120993614196... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,395 | test | COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 479 | 703 | 0.070798 | C1CN(CC1N2C=CN=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F | 0.136423 | [
"C1CN(CC1N2C=CN=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1CN(CC1N2N=CC=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1COC2=C(CN1C(=O)C3=NN(C=C3)CC(F)(F)F)C=CC=N2",
"CC1CC(=O)NN=C1C2=CC=C(N3C2=NC(=C3)C(F)(F)F)OC",
"CC1=NN=CN1C2CN(C2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"CC1CC(=O)NN=C1C2=CC=C(N3C2=CC(=N3)C(F)(F)F)OC",
"C1C2=C(CO... | [
0.13642290234565735,
0.1351170390844345,
0.1348796933889389,
0.13367265462875366,
0.13211052119731903,
0.13171079754829407,
0.1313256025314331,
0.1309892237186432,
0.13093610107898712,
0.12967029213905334,
0.12931978702545166,
0.12924112379550934,
0.1291094869375229,
0.12768971920013428,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,396 | test | COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 | [M+H]+ | null | null | 327.10634 | 45 | null | null | 651 | 703 | 0.054956 | C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F | 0.12679 | [
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"COC1=NC(=NC=C1)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CN1C=CN=C(C1=O)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CN1C=C(C(=N1)C(F)(F)F)C2=NOC(=N2)C3CC4CC3C(=O)C4",
"CC1CC(=O)NN=C1C2=CC=C(N3C2=NC(=C3)C(F)(F)F)OC",
"C1COCC(N1C(=O)C2=CC(=C(C=C2)C(F)F)F)C3=NC=NN3",
"CC1CN(C2... | [
0.12679021060466766,
0.12590138614177704,
0.12421518564224243,
0.11811086535453796,
0.11696329712867737,
0.11631491035223007,
0.11620163917541504,
0.11481458693742752,
0.11457952111959457,
0.11452940106391907,
0.11364807188510895,
0.11363008618354797,
0.11353360116481781,
0.113432571291923... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,397 | test | COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 | [M+H]+ | null | null | 327.10634 | 60 | null | null | 651 | 703 | 0.022506 | C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F | 0.097701 | [
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"CC1=NN=C(O1)N2CCN(CC2)C(=O)C3=C(C(=C(C=C3)F)F)F",
"CC1=NC(=NN1)C2CN(CCO2)C(=O)C3=C(C=CC(=C3F)F)F",
"CCC1=NOC(=N1)C2CC(CN2C(=O)C3=C(C=NC=C3)F)(F)F",
"CN1C=CN=C(C1=O)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"C1COCC(N1C(=O)C2=CC(=C(C=C2)C(F)F)F)C3=NC=NN3",
"COC1=NC(=... | [
0.0977008044719696,
0.09230737388134003,
0.09215370565652847,
0.09099850058555603,
0.09064927697181702,
0.09056209772825241,
0.08948779106140137,
0.0882389172911644,
0.08790343999862671,
0.0868721753358841,
0.08660303056240082,
0.08643635362386703,
0.08612670749425888,
0.0855187177658081,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,398 | test | COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 116 | 703 | 0.058218 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.092339 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1CN(CC1N2C=CN=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"CC(C)C(=O)NC1(C(=O)N2C3=CC=CC=C3N=C2N1)C(F)(F)F",
"C1CN(CCN1C2=NN=C(C=C2)C(F)(F)F)C(=O)C3=CC=CO3",
"C1CN(CC... | [
0.0923393964767456,
0.08269830048084259,
0.0797356516122818,
0.07964250445365906,
0.07944434881210327,
0.07793065905570984,
0.07723361253738403,
0.07676807045936584,
0.07650923728942871,
0.07609507441520691,
0.07606986910104752,
0.0758490115404129,
0.07568138092756271,
0.07563506066799164,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,399 | test | COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 | [M+H]+ | null | null | 327.10634 | 60 | null | null | 653 | 703 | 0.022772 | C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F | 0.098365 | [
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"CC1=NN=C(O1)N2CCN(CC2)C(=O)C3=C(C(=C(C=C3)F)F)F",
"CC1=NC(=NN1)C2CN(CCO2)C(=O)C3=C(C=CC(=C3F)F)F",
"CCC1=NOC(=N1)C2CC(CN2C(=O)C3=C(C=NC=C3)F)(F)F",
"CN1C=CN=C(C1=O)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"C1COCC(N1C(=O)C2=CC(=C(C=C2)C(F)F)F)C3=NC=NN3",
"COC1=NC(=... | [
0.09836496412754059,
0.09288778901100159,
0.09265238046646118,
0.09151759743690491,
0.09119659662246704,
0.09110492467880249,
0.0902244821190834,
0.08866910636425018,
0.0884651243686676,
0.08746841549873352,
0.08720475435256958,
0.08707927167415619,
0.08679276704788208,
0.08614891022443771... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,400 | test | COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 | [M+H]+ | null | null | 327.10634 | 45 | null | null | 651 | 703 | 0.055858 | C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F | 0.127758 | [
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"COC1=NC(=NC=C1)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CN1C=CN=C(C1=O)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CN1C=C(C(=N1)C(F)(F)F)C2=NOC(=N2)C3CC4CC3C(=O)C4",
"CC1CC(=O)NN=C1C2=CC=C(N3C2=NC(=C3)C(F)(F)F)OC",
"CC1CN(C2=C(O1)N=CC=C2)C(=O)C3=CC(=NN3C)C(F)(F)F",
"C1COCC... | [
0.12775757908821106,
0.12693360447883606,
0.12505236268043518,
0.11927872151136398,
0.1183464378118515,
0.11720458418130875,
0.11707115918397903,
0.1161026731133461,
0.11564704775810242,
0.11562536656856537,
0.11448271572589874,
0.11440899968147278,
0.1143704205751419,
0.114352747797966,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,401 | test | COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 123 | 703 | 0.05799 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.092469 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1CN(CC1N2C=CN=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"CC(C)C(=O)NC1(C(=O)N2C3=CC=CC=C3N=C2N1)C(F)(F)F",
"C1CN(CCN1C2=NN=C(C=C2)C(F)(F)F)C(=O)C3=CC=CO3",
"C1CN(CC... | [
0.09246940165758133,
0.08286545425653458,
0.07990258932113647,
0.07977580279111862,
0.07922548800706863,
0.07814951241016388,
0.07744524627923965,
0.07705338299274445,
0.07662731409072876,
0.07633265852928162,
0.07631726562976837,
0.07603227347135544,
0.07584848254919052,
0.075769133865833... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,402 | test | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 1 | 703 | 0.107991 | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | 0.107991 | [
"O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"CC(C)N1C(=O)CC(C1=O)NC2=C(C=CC(=N2)C(F)(F)F)C#N",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C1C(=O)N(C(=O)N1)CCCNC2=C(C=C(C=C2)C(F)(F)F)C#N",
"C1=CC2=CC(=CN=C2N=C1)... | [
0.10799068957567215,
0.08741230517625809,
0.085036501288414,
0.0849868655204773,
0.08148647099733353,
0.07797890901565552,
0.07702071964740753,
0.07487225532531738,
0.07486077398061752,
0.07473187148571014,
0.07351342588663101,
0.07215586304664612,
0.07169979810714722,
0.0712728351354599,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,403 | test | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 1 | 703 | 0.095539 | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | 0.095539 | [
"O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C1=CC(=NC(=C1C#N)OC(CCCN)C2=CC=NO2)C(F)(F)F",
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"CC(C)N1C(=O)CC(C1=O)NC2=C(C... | [
0.0955388993024826,
0.0892413929104805,
0.08762061595916748,
0.08582935482263565,
0.08469343930482864,
0.08163920789957047,
0.08132802695035934,
0.08111576735973358,
0.08102894574403763,
0.08083269745111465,
0.07938175648450851,
0.0789293646812439,
0.07844813168048859,
0.07836094498634338,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,404 | test | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | [M+H]+ | null | null | 327.10634 | 60 | null | null | 1 | 703 | 0.112073 | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | 0.112073 | [
"O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"C1=CC(=NC(=C1C#N)OC(CCCN)C2=CC=NO2)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"CC(C)N1C(=O)CC(C1=O)NC2=C(C... | [
0.11207276582717896,
0.09228301048278809,
0.09152243286371231,
0.08805139362812042,
0.08751150965690613,
0.08691169321537018,
0.08409629017114639,
0.08398289978504181,
0.08394690603017807,
0.08385629206895828,
0.0836421549320221,
0.0817379578948021,
0.08173207938671112,
0.08125544339418411... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,405 | test | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | [M+H]+ | null | null | 327.10634 | 15 | null | null | 28 | 703 | 0.059074 | C1=CC(=NC(=C1C#N)OC(CCCN)C2=CC=NO2)C(F)(F)F | 0.07434 | [
"C1=CC(=NC(=C1C#N)OC(CCCN)C2=CC=NO2)C(F)(F)F",
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"CC1=CC(=NO1)C(CCN)OC2=C(C=CC(=N2)C(F)(F)F)C#N",
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"CN1CCC(C1=O)NC(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"COC1=CC(=CC(=C... | [
0.07434043288230896,
0.0717535987496376,
0.06967736035585403,
0.06784342974424362,
0.06738133728504181,
0.06707395613193512,
0.06647603213787079,
0.06639391928911209,
0.06619574874639511,
0.06604175269603729,
0.06578347831964493,
0.06434320658445358,
0.06399338692426682,
0.0637976527214050... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,406 | test | O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 2 | 703 | 0.076513 | C1=CC(=NC(=C1C#N)OC(CCCN)C2=CC=NO2)C(F)(F)F | 0.077933 | [
"C1=CC(=NC(=C1C#N)OC(CCCN)C2=CC=NO2)C(F)(F)F",
"O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"CC1=CC(=NO1)C(CCN)OC2=C(C=CC(=N2)C(F)(F)F)C#N",
"CN1CCC(C1=O)NC(=O)NC2=CC... | [
0.07793256640434265,
0.07651250809431076,
0.07570633292198181,
0.0745651125907898,
0.07450708746910095,
0.07080291211605072,
0.06994855403900146,
0.06952596455812454,
0.06911208480596542,
0.06902482360601425,
0.06726416945457458,
0.0669967532157898,
0.06535297632217407,
0.06484189629554749... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,407 | test | Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 100 | 703 | 0.059264 | C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F | 0.09748 | [
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CNC(=O)C1=CC=CC=C1NC(=O)CN2C=CC(=N2)C(F)(F)F",
"CNC(=O)C1... | [
0.0974796935915947,
0.09263689815998077,
0.09118574857711792,
0.09022453427314758,
0.09005874395370483,
0.08912710100412369,
0.08666779100894928,
0.08423716574907303,
0.08348169177770615,
0.08305361866950989,
0.0824427455663681,
0.08192286640405655,
0.08057825267314911,
0.07911139726638794... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,408 | test | Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 37 | 703 | 0.048526 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.079011 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)NC(=O)NCCN2C(=O)C=CC(=N2)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"CC1=CC=C... | [
0.07901071757078171,
0.07484588027000427,
0.07313171774148941,
0.07248757034540176,
0.06760254502296448,
0.0672924742102623,
0.06708701699972153,
0.06522360444068909,
0.06375900655984879,
0.06339868903160095,
0.061722807586193085,
0.059245217591524124,
0.05844853073358536,
0.05823091045022... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,409 | test | Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 | [M+H]+ | null | null | 327.10634 | 45 | null | null | 55 | 703 | 0.040351 | C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F | 0.078395 | [
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=CC... | [
0.07839479297399521,
0.07498055696487427,
0.07443006336688995,
0.06895177066326141,
0.0683775544166565,
0.06770665943622589,
0.06618509441614151,
0.06414914131164551,
0.06252972781658173,
0.06139629706740379,
0.06024119257926941,
0.059543147683143616,
0.057867176830768585,
0.05706173926591... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,410 | test | Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 | [M+H]+ | null | null | 327.10634 | 60 | null | null | 52 | 703 | 0.046024 | C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F | 0.084788 | [
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=CC=C(C=C1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CNC(=O)... | [
0.08478844165802002,
0.07939190417528152,
0.07908204942941666,
0.07514951378107071,
0.0722537487745285,
0.07118798792362213,
0.06972722709178925,
0.06668873131275177,
0.06648924201726913,
0.06609223783016205,
0.06548002362251282,
0.06516676396131516,
0.06348483264446259,
0.0628862082958221... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,411 | test | Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 118 | 703 | 0.039435 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.084785 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1CC1C2=CC(=NO2)C(=O)N3CCN4C=C(N=C4C3)C(F)(F)F",
"CC(C)C(=O)NC1(C(=O)N2C3=CC=CC=C3N=C2N1)C(F)(F)F",
"C1CN(CCN1C2=NN=C(C=C2)C(F)(F)F)C(=O)C3=CC=CO3",
"CC1=NN... | [
0.08478511869907379,
0.06923367828130722,
0.0645824670791626,
0.06278247386217117,
0.06092443689703941,
0.05888964980840683,
0.058349017053842545,
0.05789705365896225,
0.05781014636158943,
0.057568371295928955,
0.05667036399245262,
0.056588053703308105,
0.05586762726306915,
0.0554989092051... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,412 | test | Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 | [M+H]+ | null | null | 327.10634 | 45 | null | null | 60 | 703 | 0.038682 | C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F | 0.077205 | [
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"CC1=CC... | [
0.07720457762479782,
0.07417349517345428,
0.07320321351289749,
0.06789227575063705,
0.06644174456596375,
0.06609299778938293,
0.06527462601661682,
0.06313804537057877,
0.0621923953294754,
0.060426998883485794,
0.05975249782204628,
0.05928025767207146,
0.057010468095541,
0.05615738779306412... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,413 | test | Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 116 | 703 | 0.037598 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.082354 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1CC1C2=CC(=NO2)C(=O)N3CCN4C=C(N=C4C3)C(F)(F)F",
"CC(C)C(=O)NC1(C(=O)N2C3=CC=CC=C3N=C2N1)C(F)(F)F",
"C1CN(CCN1C2=NN=C(C=C2)C(F)(F)F)C(=O)C3=CC=CO3",
"CC1=NN... | [
0.08235418796539307,
0.06663013249635696,
0.06217353790998459,
0.060868263244628906,
0.057295478880405426,
0.056748710572719574,
0.056145988404750824,
0.056058261543512344,
0.05566813424229622,
0.05545685440301895,
0.05459088087081909,
0.054586220532655716,
0.05400146171450615,
0.053728483... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,414 | test | Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 | [M+H]+ | null | null | 327.10634 | 60 | null | null | 54 | 703 | 0.044758 | C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F | 0.083812 | [
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=CC=C(C=C1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CNC(=O)... | [
0.08381166309118271,
0.07856141775846481,
0.07806774228811264,
0.07429752498865128,
0.07123871892690659,
0.07026262581348419,
0.06878742575645447,
0.0655842050909996,
0.06541679054498672,
0.06528940796852112,
0.0648806020617485,
0.06461731344461441,
0.06265311688184738,
0.06203524768352508... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,415 | test | Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 1 | 703 | 0.106771 | Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 | 0.106771 | [
"Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"CNC(=O)C1=CC=CC=C1NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C=CCNC(=O)... | [
0.10677113384008408,
0.10473650693893433,
0.09872463345527649,
0.09853166341781616,
0.09812185913324356,
0.09791038930416107,
0.09726140648126602,
0.09611494094133377,
0.09561257064342499,
0.09448181092739105,
0.0927751362323761,
0.09249266237020493,
0.09202338010072708,
0.0919855833053588... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,416 | test | Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 1 | 703 | 0.088264 | Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 | 0.088264 | [
"Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"CC1=CC=C(C=C1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC=C(C... | [
0.0882641077041626,
0.08666842430830002,
0.08309950679540634,
0.08272840082645416,
0.08170245587825775,
0.08163145184516907,
0.07827886939048767,
0.077334925532341,
0.07729968428611755,
0.07593163102865219,
0.0759279876947403,
0.07557690143585205,
0.07519707083702087,
0.07408121973276138,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,417 | test | Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 | [M+H]+ | null | null | 327.10634 | 60 | null | null | 1 | 703 | 0.109458 | Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 | 0.109458 | [
"Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"CC1=CC=C(C=C1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"CN1C=C(C(=N1)N... | [
0.10945761203765869,
0.09303811937570572,
0.09295397996902466,
0.09031166136264801,
0.0869852602481842,
0.08611276000738144,
0.08307277411222458,
0.08288479596376419,
0.08285321295261383,
0.08284121751785278,
0.08273132890462875,
0.08089748024940491,
0.07920745015144348,
0.0784687101840972... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,418 | test | Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 | [M+H]+ | null | null | 327.10634 | 30 | null | null | 1 | 703 | 0.079979 | Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 | 0.079979 | [
"Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=CC=C(C=C1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"C1=CC(=CN=C1)CC(=O)NCCN2C(=O)C=CC(=N2)C(F)(F)F",
"CC1=C(C(=N... | [
0.07997940480709076,
0.07703814655542374,
0.07364551723003387,
0.07028818130493164,
0.06748060882091522,
0.06722547113895416,
0.06707239151000977,
0.06632592529058456,
0.06628608703613281,
0.0656324028968811,
0.06546968221664429,
0.0654376894235611,
0.06373295933008194,
0.0633312463760376,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,419 | test | Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 35 | 703 | 0.04543 | C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F | 0.057542 | [
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)NC(=O)NCCN2C(=O)C=CC(=N2)C(F)(F)F",
"C1CC1C2=CC(=NO2)C(=O)N3CCN4C=C(N=C4C3)C(F)(F)F",
"CC1=CC=C(C=C1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1CC1C2=NOC(=N2)CNC(=O)NC3=CC=CC=C3C(F)(F)F",
"CN1C=CN=C1CCNC(=O)C(=O)NC2=CC(=C(C(=C2)F)F)F",
"CN1C=C(C... | [
0.05754160135984421,
0.05737541615962982,
0.053464315831661224,
0.05340386927127838,
0.05235359072685242,
0.05228082835674286,
0.05142933875322342,
0.05097775533795357,
0.05082261562347412,
0.050560660660266876,
0.05038414150476456,
0.04947136342525482,
0.04946783185005188,
0.0493197590112... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,420 | test | Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 | [M+H]+ | null | null | 327.10634 | 60 | null | null | 1 | 703 | 0.108221 | Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 | 0.108221 | [
"Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"CC1=CC=C(C=C1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"CN1C=C(C(=N1)N... | [
0.10822058469057083,
0.0917612612247467,
0.09150141477584839,
0.08891792595386505,
0.08576719462871552,
0.08452537655830383,
0.08178254961967468,
0.08172548562288284,
0.0815248042345047,
0.08141738176345825,
0.0813908725976944,
0.07930991053581238,
0.0774211660027504,
0.07740844041109085,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,421 | test | Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 | [M+H]+ | null | null | 327.10634 | 30 | null | null | 1 | 703 | 0.078821 | Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 | 0.078821 | [
"Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=CC=C(C=C1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1=CC(=CN=C1)CC(=O)NCCN2C(=O)C=CC(=N2)C(F)(F)F",
"CC1=C(C(=NN1C)C)C(=O)NC(=O)C2=C(C=CN=C2)C(F)(F)F",
"C1=CC=C(... | [
0.07882129400968552,
0.07576693594455719,
0.0725146010518074,
0.06826062500476837,
0.06604769080877304,
0.06593687832355499,
0.06561693549156189,
0.06532660126686096,
0.0650886744260788,
0.06414373219013214,
0.06377245485782623,
0.06376779824495316,
0.0624714195728302,
0.0622088648378849,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,422 | test | Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 38 | 703 | 0.043733 | C1=CC=C(C=C1)NC(=O)NCCN2C(=O)C=CC(=N2)C(F)(F)F | 0.056667 | [
"C1=CC=C(C=C1)NC(=O)NCCN2C(=O)C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CC1=CC=C(C=C1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"CN1C=CN=C1CCNC(=O)C(=O)NC2=CC(=C(C(=C2)F)F)F",
"C1CC1C2=CC(=NO2)C(=O)N3CCN4C=C(N=C4C3)C(F)(F)F",
"C1CC1C2=NOC(=N2)CNC(=O)NC3=CC=CC=C3C(F)(F)F",
"CN1C=C(C... | [
0.05666707456111908,
0.05633074790239334,
0.052331119775772095,
0.052246443927288055,
0.05171006917953491,
0.051528140902519226,
0.050771649926900864,
0.050516799092292786,
0.049631863832473755,
0.04918794706463814,
0.04914889112114906,
0.04897414892911911,
0.04875917732715607,
0.048240315... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,423 | test | COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 457 | 703 | 0.094551 | CC1C(=NOC)N=C2N1C3=C(C=C(C=C3)C(F)(F)F)N(C2=O)C | 0.1631 | [
"CC1C(=NOC)N=C2N1C3=C(C=C(C=C3)C(F)(F)F)N(C2=O)C",
"CC1CC(=O)NN=C1C2=CC=C(N3C2=NC(=C3)C(F)(F)F)OC",
"C1CN2C(=NN=C2C3=CC=CC=C3)CN1C(=O)C(C(F)(F)F)O",
"CC1CC(=O)NN=C1C2=CC=C(N3C2=CC(=N3)C(F)(F)F)OC",
"C1COC2=C(CN1C(=O)C3=NN(C=C3)CC(F)(F)F)C=CC=N2",
"C1COC(CN1C(=O)C2=CC=CC=C2C3=NC=NN3)C(F)(F)F",
"C1C(CN1C(... | [
0.16310036182403564,
0.16253115236759186,
0.16251608729362488,
0.15814025700092316,
0.1561683863401413,
0.15597441792488098,
0.15568915009498596,
0.155291348695755,
0.155246302485466,
0.1543765366077423,
0.15437424182891846,
0.15427927672863007,
0.15403471887111664,
0.15383951365947723,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,424 | test | COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 460 | 703 | 0.067615 | C1CN(CC1N2C=CN=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F | 0.14465 | [
"C1CN(CC1N2C=CN=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1CCN(C1)C2=NN(N=C2C(=O)O)C3=CC=CC(=C3)C(F)(F)F",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1COC2=C(CN1C(=O)C3=NN(C=C3)CC(F)(F)F)C=CC=N2",
"C1CCN(C1)C2=NN(N=C2C(=O)O)C3=CC=CC=C3C(F)(F)F",
"C1CN(CC1N2N=CC=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"CC1C(=N... | [
0.14465029537677765,
0.14361537992954254,
0.14182566106319427,
0.14075317978858948,
0.14038550853729248,
0.14015278220176697,
0.1397281289100647,
0.1379810869693756,
0.13676780462265015,
0.13676269352436066,
0.13646994531154633,
0.13587968051433563,
0.13549837470054626,
0.13507506251335144... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,425 | test | COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 | [M+H]+ | null | null | 327.10634 | 45 | null | null | 129 | 703 | 0.095761 | CC1CC2=C(O1)C=CC(=C2)C(=O)NCC3=NC(=NN3)C(F)(F)F | 0.114553 | [
"CC1CC2=C(O1)C=CC(=C2)C(=O)NCC3=NC(=NN3)C(F)(F)F",
"CN1C(=CN=N1)C(=O)N2CCCC3=C2C=CC(=C3)OC(F)(F)F",
"C1COCC(N1C(=O)C2=CC(=C(C=C2)C(F)F)F)C3=NC=NN3",
"CC1=CC=C(O1)C=CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2",
"C1COC2=C(CN1C(=O)C3=NN(C=C3)CC(F)(F)F)C=CC=N2",
"C1CN2C(=NN=C2C3=CC=CC=C3)CN1C(=O)C(C(F)(F)F)O",
"C1C(CN(... | [
0.1145530492067337,
0.11348065733909607,
0.1132889837026596,
0.11327073723077774,
0.11286313831806183,
0.11281435191631317,
0.11210296303033829,
0.11186213046312332,
0.11178053915500641,
0.11121243238449097,
0.11064410209655762,
0.10985727608203888,
0.10982484370470047,
0.10974367707967758... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,426 | test | COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 | [M+H]+ | null | null | 327.10634 | 60 | null | null | 179 | 703 | 0.104957 | C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F | 0.133456 | [
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"CN1C=CN=C(C1=O)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CC1CN(C2=C(O1)N=CC=C2)C(=O)C3=CC(=NN3C)C(F)(F)F",
"C1CN2C(=NN=C2C3=CC=CC=C3)CN1C(=O)C(C(F)(F)F)O",
"C1CN(CC(=O)N1)CC2=NC(=NO2)C3=CC(=CC=C3)C(F)(F)F",
"CC1CC2=C(O1)C=CC(=C2)C(=O)NCC3=NC(=NN3)C(F)(F)F",
"COC1=... | [
0.13345563411712646,
0.13268667459487915,
0.13221192359924316,
0.13212095201015472,
0.13118876516819,
0.1299581229686737,
0.1290801763534546,
0.1276303231716156,
0.12742653489112854,
0.12734904885292053,
0.1273108869791031,
0.12709946930408478,
0.1265268325805664,
0.12611432373523712,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,427 | test | COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 203 | 703 | 0.031878 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.080586 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1CN(CCN1C2=NN=C(C=C2)C(F)(F)F)C(=O)C3=CC=CO3",
"C1CC1C2=CC(=NO2)C(=O)N3CCN4C=C(N=C4C3)C(F)(F)F",
"CC1=NOC(=N1)C2CCN(C2)C(=O)C3=C(C=NC=C3)C(F)(F)F",
"C1CN(C... | [
0.08058640360832214,
0.06667052954435349,
0.06656453013420105,
0.06270664185285568,
0.062304358929395676,
0.06092988699674606,
0.06083044409751892,
0.06066375598311424,
0.06056572496891022,
0.06040140986442566,
0.060078538954257965,
0.06001096963882446,
0.059275247156620026,
0.058718658983... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,428 | test | COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 | [M+H]+ | null | null | 327.10634 | 60 | null | null | 179 | 703 | 0.104951 | C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F | 0.133485 | [
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"CN1C=CN=C(C1=O)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CC1CN(C2=C(O1)N=CC=C2)C(=O)C3=CC(=NN3C)C(F)(F)F",
"C1CN2C(=NN=C2C3=CC=CC=C3)CN1C(=O)C(C(F)(F)F)O",
"C1CN(CC(=O)N1)CC2=NC(=NO2)C3=CC(=CC=C3)C(F)(F)F",
"CC1CC2=C(O1)C=CC(=C2)C(=O)NCC3=NC(=NN3)C(F)(F)F",
"COC1=... | [
0.13348454236984253,
0.13270246982574463,
0.1322212666273117,
0.13212084770202637,
0.1312088668346405,
0.1299680918455124,
0.129114031791687,
0.12763230502605438,
0.12744620442390442,
0.12734991312026978,
0.1273328959941864,
0.12711955606937408,
0.1265498548746109,
0.12611174583435059,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,429 | test | COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 | [M+H]+ | null | null | 327.10634 | 20 | null | null | 202 | 703 | 0.031927 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.080663 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1CN(CCN1C2=NN=C(C=C2)C(F)(F)F)C(=O)C3=CC=CO3",
"C1CC1C2=CC(=NO2)C(=O)N3CCN4C=C(N=C4C3)C(F)(F)F",
"CC1=NOC(=N1)C2CCN(C2)C(=O)C3=C(C=NC=C3)C(F)(F)F",
"C1CN(C... | [
0.08066307008266449,
0.0667002871632576,
0.06656917929649353,
0.06268654763698578,
0.062317512929439545,
0.06093820184469223,
0.060814738273620605,
0.060703255236148834,
0.06056644767522812,
0.06039269268512726,
0.06007055565714836,
0.06001108139753342,
0.059264712035655975,
0.058726482093... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,430 | test | COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 | [M+H]+ | null | null | 327.10634 | 45 | null | null | 128 | 703 | 0.095801 | CC1CC2=C(O1)C=CC(=C2)C(=O)NCC3=NC(=NN3)C(F)(F)F | 0.114582 | [
"CC1CC2=C(O1)C=CC(=C2)C(=O)NCC3=NC(=NN3)C(F)(F)F",
"CN1C(=CN=N1)C(=O)N2CCCC3=C2C=CC(=C3)OC(F)(F)F",
"C1COCC(N1C(=O)C2=CC(=C(C=C2)C(F)F)F)C3=NC=NN3",
"CC1=CC=C(O1)C=CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2",
"C1COC2=C(CN1C(=O)C3=NN(C=C3)CC(F)(F)F)C=CC=N2",
"C1CN2C(=NN=C2C3=CC=CC=C3)CN1C(=O)C(C(F)(F)F)O",
"C1C(CN(... | [
0.1145816221833229,
0.11345621198415756,
0.11329634487628937,
0.11329199373722076,
0.11286580562591553,
0.11284296214580536,
0.11213739961385727,
0.11187314987182617,
0.11181177198886871,
0.11118414998054504,
0.11066539585590363,
0.10986260324716568,
0.10982999950647354,
0.1097435802221298... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,431 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 327.10634 | 20 | null | null | 635 | 703 | 0.069223 | CC1CC(=O)NN=C1C2=CC=C(N3C2=NC(=C3)C(F)(F)F)OC | 0.139324 | [
"CC1CC(=O)NN=C1C2=CC=C(N3C2=NC(=C3)C(F)(F)F)OC",
"C1COCC(N1C(=O)C2=CC(=C(C=C2)C(F)F)F)C3=NC=NN3",
"CC1CC(=O)NN=C1C2=CC=C(N3C2=CC(=N3)C(F)(F)F)OC",
"C1COC2=C(CN1C(=O)C3=NN(C=C3)CC(F)(F)F)C=CC=N2",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1CN2C(=NN=C2C3=CC=CC=C3)CN1C(=O)C(C(F)(F)F)O",
"C1CN(C2=N... | [
0.13932417333126068,
0.1368890106678009,
0.13685864210128784,
0.13508906960487366,
0.13506709039211273,
0.13478796184062958,
0.13428574800491333,
0.1339053213596344,
0.13383570313453674,
0.13365167379379272,
0.13320094347000122,
0.1321887969970703,
0.1320478618144989,
0.13183197379112244,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,432 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 327.10634 | 20 | null | null | 670 | 703 | 0.033175 | C1COCC(N1C(=O)C2=CC(=C(C=C2)C(F)F)F)C3=NC=NN3 | 0.114216 | [
"C1COCC(N1C(=O)C2=CC(=C(C=C2)C(F)F)F)C3=NC=NN3",
"C1COC2=C(CN1C(=O)C3=NN(C=C3)CC(F)(F)F)C=CC=N2",
"CC1=NN=CN1C2CN(C2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1C2=C(CO1)C(=CC=C2)C3=NC(=NN3CC(F)(F)F)CC(=O)N",
"C1CN(CC1N2C=CN=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1CN(CC... | [
0.1142156571149826,
0.11241307854652405,
0.1117650717496872,
0.11172191798686981,
0.11004695296287537,
0.10972509533166885,
0.10909433662891388,
0.10834693908691406,
0.10779142379760742,
0.1077030748128891,
0.10667237639427185,
0.10638851672410965,
0.10570211708545685,
0.10487633943557739,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,433 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 327.10634 | 30 | null | null | 25 | 703 | 0.068829 | C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F | 0.084981 | [
"C1=CC=C(C=C1)CC(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NCCNC(=O)C(F)(F)F",
"CC1=CC=C(C=C1)C(=O)NNC(=O)CN2C=CC(=N2)C(F)(F)F",
"C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C=CC(=N2)C(F)(F)F",
"C=... | [
0.08498120307922363,
0.08216012269258499,
0.08206823468208313,
0.0799264907836914,
0.07959519326686859,
0.07767743617296219,
0.07717128098011017,
0.07535374909639359,
0.07363969087600708,
0.073456309735775,
0.07334749400615692,
0.07271186262369156,
0.07232050597667694,
0.07127901911735535,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,434 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 327.10634 | 60 | null | null | 481 | 703 | 0.034118 | C1=CC(=C(N=C1)NCCNC(=O)C2=CNC(=O)C=C2)C(F)(F)F | 0.080162 | [
"C1=CC(=C(N=C1)NCCNC(=O)C2=CNC(=O)C=C2)C(F)(F)F",
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"CN1C=CN=C(C1=O)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CC1=NC(=CC(=N1)C(F)(F)F)C(=O)NCC2=CC(=NC=C2)OC",
"CC1=NNC(=O)C1CC(=O)NN=CC2=CC=CC=C2C(F)(F)F",
"C1=CNC(=O)C(=C1)C(=O)NCCNC2=NC=C(C=C2)C(F)(F)F",
"CN1C=CN=C1C... | [
0.08016239106655121,
0.07892617583274841,
0.07710893452167511,
0.07651882618665695,
0.07548785209655762,
0.07503588497638702,
0.07448995113372803,
0.07424319535493851,
0.07338201254606247,
0.0732167661190033,
0.07306566834449768,
0.0730443149805069,
0.07242271304130554,
0.07132886350154877... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,435 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 327.10634 | 15 | null | null | 403 | 703 | 0.02425 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.09363 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1CC1C2=CC(=NO2)C(=O)N3CCN4C=C(N=C4C3)C(F)(F)F",
"CC1=NN=CN1C2CN(C2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"CC(C)C(=O)NC1(C(=O)N2C3=CC=CC=C3N=C2N1)C(F)(F)F",
"C1CN(C... | [
0.09363016486167908,
0.08027203381061554,
0.07937601208686829,
0.07522217929363251,
0.0740610733628273,
0.07403919100761414,
0.0724593997001648,
0.07244676351547241,
0.07115590572357178,
0.07090038061141968,
0.07028661668300629,
0.06991109251976013,
0.06975238025188446,
0.06965649873018265... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,436 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 327.10634 | 20 | null | null | 318 | 703 | 0.036158 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.099546 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1CC1C2=CC(=NO2)C(=O)N3CCN4C=C(N=C4C3)C(F)(F)F",
"CC1=NN=CN1C2CN(C2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1CC(N(C1)C(=O)C2=NNC(=O)N2)C3=CC=CC=C3C(F)(F)F",
"CC(C)C... | [
0.09954556822776794,
0.08514650911092758,
0.08045078068971634,
0.08002570271492004,
0.07522954791784286,
0.0730583667755127,
0.07262080162763596,
0.07127198576927185,
0.07084213197231293,
0.070574089884758,
0.07005056738853455,
0.06948672235012054,
0.06948166340589523,
0.06947925686836243,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,437 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 327.10634 | 60 | null | null | 485 | 703 | 0.033536 | C1=CC(=C(N=C1)NCCNC(=O)C2=CNC(=O)C=C2)C(F)(F)F | 0.080081 | [
"C1=CC(=C(N=C1)NCCNC(=O)C2=CNC(=O)C=C2)C(F)(F)F",
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"CN1C=CN=C(C1=O)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CC1=NC(=CC(=N1)C(F)(F)F)C(=O)NCC2=CC(=NC=C2)OC",
"CC1=NNC(=O)C1CC(=O)NN=CC2=CC=CC=C2C(F)(F)F",
"C1=CNC(=O)C(=C1)C(=O)NCCNC2=NC=C(C=C2)C(F)(F)F",
"CN1C=CN=C1C... | [
0.08008068054914474,
0.0790170207619667,
0.07703019678592682,
0.07674068957567215,
0.07535746693611145,
0.0749182179570198,
0.07444659620523453,
0.07411482185125351,
0.07326385378837585,
0.07317300140857697,
0.07311814278364182,
0.0730137750506401,
0.07261993736028671,
0.0712415874004364,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,438 | test | CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 327.10634 | 20 | null | null | 308 | 703 | 0.035891 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.098313 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1CC1C2=CC(=NO2)C(=O)N3CCN4C=C(N=C4C3)C(F)(F)F",
"CC1=NN=CN1C2CN(C2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1CC(N(C1)C(=O)C2=NNC(=O)N2)C3=CC=CC=C3C(F)(F)F",
"CC(C)C... | [
0.09831259399652481,
0.08369538933038712,
0.07924620807170868,
0.0789995864033699,
0.07412044703960419,
0.07186131179332733,
0.07072360813617706,
0.0697937160730362,
0.06941918283700943,
0.06932082772254944,
0.06909175217151642,
0.06845759600400925,
0.0684298500418663,
0.06821823865175247,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,439 | test | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 327.10634 | 20 | null | null | 1 | 703 | 0.112051 | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | 0.112051 | [
"O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O",
"C=CCNC(=O)NC(=O)CN1C2=CC=CC=C2N=C1C(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"C1=CC2=CC(=CN=C2N=C1)C(=O)NCCCNC(=O)C(F)(F)F",
"CC(C)N1C(=O)CC(C1=O)NC2=C(C=CC(=N2)C(F)(F)F)C#N",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"CNC(=O)C1=CC=CC=C1NC(=O)... | [
0.11205104738473892,
0.10222078859806061,
0.09891387820243835,
0.09658963233232498,
0.09539026767015457,
0.09314658492803574,
0.09187714010477066,
0.09137779474258423,
0.09096179157495499,
0.0903075784444809,
0.08999405801296234,
0.08850199729204178,
0.08827963471412659,
0.0881364867091178... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,440 | test | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 327.10634 | 20 | null | null | 177 | 703 | 0.066297 | C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1 | 0.092294 | [
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"CN1C=CN=C(C1=O)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"C1CN2C(=NN=C2C3=CC=CC=C3)CN1C(=O)C(C(F)(F)F)O",
"C1=CC(=NC(=C1C#N)OC(CCCN)C2=CC=NO2)C(F)(F)F",
"C1CN(CC2=C1NN=C2)C(=O)C3=CC(=NC=C3)OCC(F)(F)F",
"COC1=NC(=NC=C1... | [
0.09229446947574615,
0.09208978712558746,
0.08840546011924744,
0.08802881091833115,
0.08698933571577072,
0.08614183217287064,
0.08572988212108612,
0.08531158417463303,
0.08501815050840378,
0.08494935929775238,
0.08490258455276489,
0.08478648960590363,
0.08466668426990509,
0.084325000643730... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,441 | test | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 327.10634 | 45 | null | null | 3 | 703 | 0.084305 | COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F | 0.085075 | [
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C1=CC(=NC(=C1C#N)OC(CCCN)C2=CC=NO2)C(F)(F)F",
"O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"CC1(CC(NN1)C=O)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"CC1=NNC(=O)C1CC(=O)NN=... | [
0.0850752741098404,
0.08491681516170502,
0.08430485427379608,
0.082681804895401,
0.08227265626192093,
0.07889385521411896,
0.07824517786502838,
0.07710728049278259,
0.07644519954919815,
0.07627199590206146,
0.07320713251829147,
0.07252951711416245,
0.07187841087579727,
0.07008727639913559,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,442 | test | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 327.10634 | 60 | null | null | 7 | 703 | 0.079453 | C1=CC(=NC(=C1C#N)OC(CCCN)C2=CC=NO2)C(F)(F)F | 0.086517 | [
"C1=CC(=NC(=C1C#N)OC(CCCN)C2=CC=NO2)C(F)(F)F",
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"CC1(CC(NN1)C=O)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"CC1=CC(=NO1)C(CCN)OC2=C(C=CC(=N2)C(F)(F)F)C#N",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"O=C(Cc1cccnc1)... | [
0.086517333984375,
0.08377358317375183,
0.08169317245483398,
0.08083130419254303,
0.08052181452512741,
0.080318883061409,
0.0794534832239151,
0.0787961333990097,
0.07810216397047043,
0.07770950347185135,
0.07637522369623184,
0.07484258711338043,
0.0721922442317009,
0.07058438658714294,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,443 | test | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 327.10634 | 20 | null | null | 691 | 703 | -0.013678 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.103254 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"CC(C)C(=O)NC1(C(=O)N2C3=CC=CC=C3N=C2N1)C(F)(F)F",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"C1CN(CC1N2C=CN=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1CN(CCN1C2=NN=C(C=C2)C(F)(F)F)C(=O)C3=CC=CO3",
"C1C2=CN... | [
0.1032537966966629,
0.09589415788650513,
0.09585661441087723,
0.0948016494512558,
0.09175677597522736,
0.09023433923721313,
0.0888100415468216,
0.08827714622020721,
0.08787792921066284,
0.08786088973283768,
0.08746464550495148,
0.08737684786319733,
0.08715206384658813,
0.08710107207298279,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,444 | test | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 327.10634 | 45 | null | null | 3 | 703 | 0.084234 | COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F | 0.085048 | [
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"C1=CC(=NC(=C1C#N)OC(CCCN)C2=CC=NO2)C(F)(F)F",
"O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"CC1(CC(NN1)C=O)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"CC1=NNC(=O)C1CC(=O)NN=... | [
0.0850483626127243,
0.0849195122718811,
0.08423396944999695,
0.08266180008649826,
0.08225320279598236,
0.07888229191303253,
0.07824403047561646,
0.07709860056638718,
0.07643991708755493,
0.07626336067914963,
0.07319406419992447,
0.0725213810801506,
0.07187046110630035,
0.07007203251123428,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,445 | test | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 327.10634 | 60 | null | null | 8 | 703 | 0.079075 | C1=CC(=NC(=C1C#N)OC(CCCN)C2=CC=NO2)C(F)(F)F | 0.087053 | [
"C1=CC(=NC(=C1C#N)OC(CCCN)C2=CC=NO2)C(F)(F)F",
"C1C(=NNC(=O)O1)C2=CC(=C(C=C2)NCCCC#N)C(F)(F)F",
"CC1(CC(NN1)C=O)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F",
"CC1=CC(=NO1)C(CCN)OC2=C(C=CC(=N2)C(F)(F)F)C#N",
"C=CCN(CC(F)(F)F)C(=O)CN1C(=O)C2=CC=CC=C2N=N1",
"COC1=CC(=CC(=C1)C2=NNN=C2C#N)OCCCC(F)(F)F",
"CC1(CC(=NN1)CO... | [
0.08705292642116547,
0.08408152312040329,
0.08200106024742126,
0.08100984990596771,
0.08090848475694656,
0.08031165599822998,
0.07911670207977295,
0.07907482236623764,
0.07838111370801926,
0.07798532396554947,
0.07685613632202148,
0.07508976757526398,
0.07257569581270218,
0.071115508675575... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,446 | test | O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 327.10634 | 20 | null | null | 689 | 703 | -0.007286 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.100447 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1CC1NC(=O)NC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"CC(C)C(=O)NC1(C(=O)N2C3=CC=CC=C3N=C2N1)C(F)(F)F",
"C1CN(CCN1C2=NN=C(C=C2)C(F)(F)F)C(=O)C3=CC=CO3",
"C1CN(CC1N2C=CN=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1CC(N(... | [
0.10044679045677185,
0.09144338965415955,
0.0898502767086029,
0.08952402323484421,
0.08390126377344131,
0.08359664678573608,
0.08209504187107086,
0.08157584071159363,
0.08096948266029358,
0.08096323162317276,
0.08083970099687576,
0.08081856369972229,
0.08080257475376129,
0.0806402117013931... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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